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2058-52-8 molecular structure
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13-chloro-10-(4-methylpiperazin-1-yl)-2-thia-9-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene

ChemBase ID: 126640
Molecular Formular: C18H18ClN3S
Molecular Mass: 343.87362
Monoisotopic Mass: 343.09099627
SMILES and InChIs

SMILES:
Clc1ccc2Sc3c(N=C(c2c1)N1CCN(C)CC1)cccc3
Canonical SMILES:
CN1CCN(CC1)C1=Nc2ccccc2Sc2c1cc(Cl)cc2
InChI:
InChI=1S/C18H18ClN3S/c1-21-8-10-22(11-9-21)18-14-12-13(19)6-7-16(14)23-17-5-3-2-4-15(17)20-18/h2-7,12H,8-11H2,1H3
InChIKey:
KAAZGXDPUNNEFN-UHFFFAOYSA-N

Cite this record

CBID:126640 http://www.chembase.cn/molecule-126640.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
13-chloro-10-(4-methylpiperazin-1-yl)-2-thia-9-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene
IUPAC Traditional name
dibenzothiazepine
Synonyms
Clotiapine
CAS Number
2058-52-8
PubChem SID
162220970
PubChem CID
16351
ATC CODE
N05AH06
CHEMBL
304902
Chemspider ID
15510
KEGG ID
D01597
Unique Ingredient Identifier
Z05HCY0X1T
Wikipedia Title
Clotiapine

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.4166276  LogD (pH = 7.4) 3.9242015 
Log P 4.1490645  Molar Refractivity 101.5544 cm3
Polarizability 37.77443 Å3 Polar Surface Area 18.84 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

Wikipedia Wikipedia

REFERENCES

REFERENCES

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PATENTS

PATENTS

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