10-chloro-1,2,4,4a,5,7-hexahydro-[1,4]thiazino[4,3-a][1,5]benzodiazepin-6-one

C12H13ClN2OS — CID 115472175

IUPAC10-chloro-1,2,4,4a,5,7-hexahydro-[1,4]thiazino[4,3-a][1,5]benzodiazepin-6-one
SMILESO=C1CC2CSCCN2c2cc(Cl)ccc2N1
InChIInChI=1S/C12H13ClN2OS/c13-8-1-2-10-11(5-8)15-3-4-17-7-9(15)6-12(16)14-10/h1-2,5,9H,3-4,6-7H2,(H,14,16)
InChIKeyWMGRPCJDRFHMEJ-UHFFFAOYSA-N
MW268.77 g/mol
LogP2.60
Rot. Bonds

About 10-chloro-1,2,4,4a,5,7-hexahydro-[1,4]thiazino[4,3-a][1,5]benzodiazepin-6-one

10-chloro-1,2,4,4a,5,7-hexahydro-[1,4]thiazino[4,3-a][1,5]benzodiazepin-6-one (PubChem CID 115472175) has the molecular formula C12H13ClN2OS and a molecular weight of 268.77 g/mol. Its IUPAC name is 10-chloro-1,2,4,4a,5,7-hexahydro-[1,4]thiazino[4,3-a][1,5]benzodiazepin-6-one.

Molecular Properties

Compound Name10-chloro-1,2,4,4a,5,7-hexahydro-[1,4]thiazino[4,3-a][1,5]benzodiazepin-6-one
PubChem CID115472175
Molecular FormulaC12H13ClN2OS
Molecular Weight268.77 g/mol
Exact Mass268.04
IUPAC Name10-chloro-1,2,4,4a,5,7-hexahydro-[1,4]thiazino[4,3-a][1,5]benzodiazepin-6-one
SMILESO=C1CC2CSCCN2c2cc(Cl)ccc2N1
InChIInChI=1S/C12H13ClN2OS/c13-8-1-2-10-11(5-8)15-3-4-17-7-9(15)6-12(16)14-10/h1-2,5,9H,3-4,6-7H2,(H,14,16)
InChIKeyWMGRPCJDRFHMEJ-UHFFFAOYSA-N
XLogP2.60
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.77
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 10-chloro-1,2,4,4a,5,7-hexahydro-[1,4]thiazino[4,3-a][1,5]benzodiazepin-6-one with MolForge

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Related Compounds

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9-chloro-3,3-dioxo-1,2,4,4a,5,7-hexahydro-[1,4]thiazino[4,3-a][1,5]benzodiazepin-6-one
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Frequently Asked Questions

What is the IUPAC name of 10-chloro-1,2,4,4a,5,7-hexahydro-[1,4]thiazino[4,3-a][1,5]benzodiazepin-6-one?
The IUPAC name of 10-chloro-1,2,4,4a,5,7-hexahydro-[1,4]thiazino[4,3-a][1,5]benzodiazepin-6-one (CID 115472175) is 10-chloro-1,2,4,4a,5,7-hexahydro-[1,4]thiazino[4,3-a][1,5]benzodiazepin-6-one.
What is the SMILES notation for 10-chloro-1,2,4,4a,5,7-hexahydro-[1,4]thiazino[4,3-a][1,5]benzodiazepin-6-one?
The canonical SMILES for 10-chloro-1,2,4,4a,5,7-hexahydro-[1,4]thiazino[4,3-a][1,5]benzodiazepin-6-one is O=C1CC2CSCCN2c2cc(Cl)ccc2N1.
What is the InChIKey of 10-chloro-1,2,4,4a,5,7-hexahydro-[1,4]thiazino[4,3-a][1,5]benzodiazepin-6-one?
The InChIKey is WMGRPCJDRFHMEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2OS/c13-8-1-2-10-11(5-8)15-3-4-17-7-9(15)6-12(16)14-10/h1-2,5,9H,3-4,6-7H2,(H,14,16).
What are the key properties of 10-chloro-1,2,4,4a,5,7-hexahydro-[1,4]thiazino[4,3-a][1,5]benzodiazepin-6-one?
10-chloro-1,2,4,4a,5,7-hexahydro-[1,4]thiazino[4,3-a][1,5]benzodiazepin-6-one has a molecular weight of 268.77 g/mol, XLogP of 2.60, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 10-chloro-1,2,4,4a,5,7-hexahydro-[1,4]thiazino[4,3-a][1,5]benzodiazepin-6-one is sourced from PubChem (CID 115472175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).