9-chloro-7-phenyl-2,4,4a,5-tetrahydro-1H-[1,4]thiazino[4,3-a][1,4]benzodiazepine

C18H17ClN2S — CID 3058324

IUPAC9-chloro-7-phenyl-2,4,4a,5-tetrahydro-1H-[1,4]thiazino[4,3-a][1,4]benzodiazepine
SMILESClc1ccc2c(c1)C(c1ccccc1)=NCC1CSCCN21
InChIInChI=1S/C18H17ClN2S/c19-14-6-7-17-16(10-14)18(13-4-2-1-3-5-13)20-11-15-12-22-9-8-21(15)17/h1-7,10,15H,8-9,11-12H2
InChIKeyVVEZDSJZWQUMOP-UHFFFAOYSA-N
MW328.87 g/mol
LogP4.11
Rot. Bonds1

About 9-chloro-7-phenyl-2,4,4a,5-tetrahydro-1H-[1,4]thiazino[4,3-a][1,4]benzodiazepine

9-chloro-7-phenyl-2,4,4a,5-tetrahydro-1H-[1,4]thiazino[4,3-a][1,4]benzodiazepine (PubChem CID 3058324) has the molecular formula C18H17ClN2S and a molecular weight of 328.87 g/mol. Its IUPAC name is 9-chloro-7-phenyl-2,4,4a,5-tetrahydro-1H-[1,4]thiazino[4,3-a][1,4]benzodiazepine.

Molecular Properties

Compound Name9-chloro-7-phenyl-2,4,4a,5-tetrahydro-1H-[1,4]thiazino[4,3-a][1,4]benzodiazepine
PubChem CID3058324
Molecular FormulaC18H17ClN2S
Molecular Weight328.87 g/mol
Exact Mass328.08
IUPAC Name9-chloro-7-phenyl-2,4,4a,5-tetrahydro-1H-[1,4]thiazino[4,3-a][1,4]benzodiazepine
SMILESClc1ccc2c(c1)C(c1ccccc1)=NCC1CSCCN21
InChIInChI=1S/C18H17ClN2S/c19-14-6-7-17-16(10-14)18(13-4-2-1-3-5-13)20-11-15-12-22-9-8-21(15)17/h1-7,10,15H,8-9,11-12H2
InChIKeyVVEZDSJZWQUMOP-UHFFFAOYSA-N
XLogP4.11
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.87
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 9-chloro-7-phenyl-2,4,4a,5-tetrahydro-1H-[1,4]thiazino[4,3-a][1,4]benzodiazepine?
The IUPAC name of 9-chloro-7-phenyl-2,4,4a,5-tetrahydro-1H-[1,4]thiazino[4,3-a][1,4]benzodiazepine (CID 3058324) is 9-chloro-7-phenyl-2,4,4a,5-tetrahydro-1H-[1,4]thiazino[4,3-a][1,4]benzodiazepine.
What is the SMILES notation for 9-chloro-7-phenyl-2,4,4a,5-tetrahydro-1H-[1,4]thiazino[4,3-a][1,4]benzodiazepine?
The canonical SMILES for 9-chloro-7-phenyl-2,4,4a,5-tetrahydro-1H-[1,4]thiazino[4,3-a][1,4]benzodiazepine is Clc1ccc2c(c1)C(c1ccccc1)=NCC1CSCCN21.
What is the InChIKey of 9-chloro-7-phenyl-2,4,4a,5-tetrahydro-1H-[1,4]thiazino[4,3-a][1,4]benzodiazepine?
The InChIKey is VVEZDSJZWQUMOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN2S/c19-14-6-7-17-16(10-14)18(13-4-2-1-3-5-13)20-11-15-12-22-9-8-21(15)17/h1-7,10,15H,8-9,11-12H2.
What are the key properties of 9-chloro-7-phenyl-2,4,4a,5-tetrahydro-1H-[1,4]thiazino[4,3-a][1,4]benzodiazepine?
9-chloro-7-phenyl-2,4,4a,5-tetrahydro-1H-[1,4]thiazino[4,3-a][1,4]benzodiazepine has a molecular weight of 328.87 g/mol, XLogP of 4.11, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-chloro-7-phenyl-2,4,4a,5-tetrahydro-1H-[1,4]thiazino[4,3-a][1,4]benzodiazepine is sourced from PubChem (CID 3058324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).