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

C12H13ClN2O3S — CID 80520374

IUPAC9-chloro-3,3-dioxo-1,2,4,4a,5,7-hexahydro-[1,4]thiazino[4,3-a][1,5]benzodiazepin-6-one
SMILESO=C1CC2CS(=O)(=O)CCN2c2ccc(Cl)cc2N1
InChIInChI=1S/C12H13ClN2O3S/c13-8-1-2-11-10(5-8)14-12(16)6-9-7-19(17,18)4-3-15(9)11/h1-2,5,9H,3-4,6-7H2,(H,14,16)
InChIKeyNBKUZIVCOCSTEQ-UHFFFAOYSA-N
MW300.77 g/mol
LogP1.29
Rot. Bonds

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

9-chloro-3,3-dioxo-1,2,4,4a,5,7-hexahydro-[1,4]thiazino[4,3-a][1,5]benzodiazepin-6-one (PubChem CID 80520374) has the molecular formula C12H13ClN2O3S and a molecular weight of 300.77 g/mol. Its IUPAC name is 9-chloro-3,3-dioxo-1,2,4,4a,5,7-hexahydro-[1,4]thiazino[4,3-a][1,5]benzodiazepin-6-one.

Molecular Properties

Compound Name9-chloro-3,3-dioxo-1,2,4,4a,5,7-hexahydro-[1,4]thiazino[4,3-a][1,5]benzodiazepin-6-one
PubChem CID80520374
Molecular FormulaC12H13ClN2O3S
Molecular Weight300.77 g/mol
Exact Mass300.03
IUPAC Name9-chloro-3,3-dioxo-1,2,4,4a,5,7-hexahydro-[1,4]thiazino[4,3-a][1,5]benzodiazepin-6-one
SMILESO=C1CC2CS(=O)(=O)CCN2c2ccc(Cl)cc2N1
InChIInChI=1S/C12H13ClN2O3S/c13-8-1-2-11-10(5-8)14-12(16)6-9-7-19(17,18)4-3-15(9)11/h1-2,5,9H,3-4,6-7H2,(H,14,16)
InChIKeyNBKUZIVCOCSTEQ-UHFFFAOYSA-N
XLogP1.29
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.77
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 9-chloro-3,3-dioxo-1,2,4,4a,5,7-hexahydro-[1,4]thiazino[4,3-a][1,5]benzodiazepin-6-one?
The IUPAC name of 9-chloro-3,3-dioxo-1,2,4,4a,5,7-hexahydro-[1,4]thiazino[4,3-a][1,5]benzodiazepin-6-one (CID 80520374) is 9-chloro-3,3-dioxo-1,2,4,4a,5,7-hexahydro-[1,4]thiazino[4,3-a][1,5]benzodiazepin-6-one.
What is the SMILES notation for 9-chloro-3,3-dioxo-1,2,4,4a,5,7-hexahydro-[1,4]thiazino[4,3-a][1,5]benzodiazepin-6-one?
The canonical SMILES for 9-chloro-3,3-dioxo-1,2,4,4a,5,7-hexahydro-[1,4]thiazino[4,3-a][1,5]benzodiazepin-6-one is O=C1CC2CS(=O)(=O)CCN2c2ccc(Cl)cc2N1.
What is the InChIKey of 9-chloro-3,3-dioxo-1,2,4,4a,5,7-hexahydro-[1,4]thiazino[4,3-a][1,5]benzodiazepin-6-one?
The InChIKey is NBKUZIVCOCSTEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2O3S/c13-8-1-2-11-10(5-8)14-12(16)6-9-7-19(17,18)4-3-15(9)11/h1-2,5,9H,3-4,6-7H2,(H,14,16).
What are the key properties of 9-chloro-3,3-dioxo-1,2,4,4a,5,7-hexahydro-[1,4]thiazino[4,3-a][1,5]benzodiazepin-6-one?
9-chloro-3,3-dioxo-1,2,4,4a,5,7-hexahydro-[1,4]thiazino[4,3-a][1,5]benzodiazepin-6-one has a molecular weight of 300.77 g/mol, XLogP of 1.29, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-chloro-3,3-dioxo-1,2,4,4a,5,7-hexahydro-[1,4]thiazino[4,3-a][1,5]benzodiazepin-6-one is sourced from PubChem (CID 80520374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).