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

C12H13IN2O2S — CID 105357267

IUPAC9-iodo-3-oxo-1,2,4,4a,5,7-hexahydro-[1,4]thiazino[4,3-a][1,5]benzodiazepin-6-one
SMILESO=C1CC2CS(=O)CCN2c2ccc(I)cc2N1
InChIInChI=1S/C12H13IN2O2S/c13-8-1-2-11-10(5-8)14-12(16)6-9-7-18(17)4-3-15(9)11/h1-2,5,9H,3-4,6-7H2,(H,14,16)
InChIKeyBUDHWHOSVJLSAZ-UHFFFAOYSA-N
MW376.22 g/mol
LogP1.57
Rot. Bonds

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

9-iodo-3-oxo-1,2,4,4a,5,7-hexahydro-[1,4]thiazino[4,3-a][1,5]benzodiazepin-6-one (PubChem CID 105357267) has the molecular formula C12H13IN2O2S and a molecular weight of 376.22 g/mol. Its IUPAC name is 9-iodo-3-oxo-1,2,4,4a,5,7-hexahydro-[1,4]thiazino[4,3-a][1,5]benzodiazepin-6-one.

Molecular Properties

Compound Name9-iodo-3-oxo-1,2,4,4a,5,7-hexahydro-[1,4]thiazino[4,3-a][1,5]benzodiazepin-6-one
PubChem CID105357267
Molecular FormulaC12H13IN2O2S
Molecular Weight376.22 g/mol
Exact Mass375.97
IUPAC Name9-iodo-3-oxo-1,2,4,4a,5,7-hexahydro-[1,4]thiazino[4,3-a][1,5]benzodiazepin-6-one
SMILESO=C1CC2CS(=O)CCN2c2ccc(I)cc2N1
InChIInChI=1S/C12H13IN2O2S/c13-8-1-2-11-10(5-8)14-12(16)6-9-7-18(17)4-3-15(9)11/h1-2,5,9H,3-4,6-7H2,(H,14,16)
InChIKeyBUDHWHOSVJLSAZ-UHFFFAOYSA-N
XLogP1.57
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.22
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

7-iodo-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxalin-4-one
CID 79290980
8-ethoxy-3-oxo-1,2,4,4a,5,7-hexahydro-[1,4]thiazino[4,3-a][1,5]benzodiazepin-6-one
CID 105357295
3-oxo-2,4,4a,6-tetrahydro-1H-[1,4]thiazino[4,3-a]quinoxalin-5-one
CID 105357127
9-bromo-1,2,4,4a,5,7-hexahydro-[1,4]oxazino[4,3-a][1,5]benzodiazepin-6-one
CID 80520614
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
9-chloro-6-oxo-1,2,4,4a,5,7-hexahydropyrazino[1,2-a][1,5]benzodiazepine-3-carboxylic acid
CID 66769655
5-iodo-14-thia-1,8-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-2(7),3,5,11(15),12-pentaen-9-one
CID 79296309
7-iodo-4-propyl-1,3-dihydroquinoxalin-2-one
CID 79295584
2-(6-oxo-2,3,4,4a,5,7-hexahydro-1H-pyrazino[1,2-a][1,5]benzodiazepin-9-yl)benzenesulfonamide
CID 154506875
2-fluoro-N-(6-oxo-2,3,4,4a,5,7-hexahydro-1H-pyrazino[1,2-a][1,5]benzodiazepin-9-yl)benzenesulfonamide
CID 53240924
10-chloro-1,2,4,4a,5,7-hexahydro-[1,4]thiazino[4,3-a][1,5]benzodiazepin-6-one
CID 115472175
13-oxa-1,5,8-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-9-one
CID 80520639

Frequently Asked Questions

What is the IUPAC name of 9-iodo-3-oxo-1,2,4,4a,5,7-hexahydro-[1,4]thiazino[4,3-a][1,5]benzodiazepin-6-one?
The IUPAC name of 9-iodo-3-oxo-1,2,4,4a,5,7-hexahydro-[1,4]thiazino[4,3-a][1,5]benzodiazepin-6-one (CID 105357267) is 9-iodo-3-oxo-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-iodo-3-oxo-1,2,4,4a,5,7-hexahydro-[1,4]thiazino[4,3-a][1,5]benzodiazepin-6-one?
The canonical SMILES for 9-iodo-3-oxo-1,2,4,4a,5,7-hexahydro-[1,4]thiazino[4,3-a][1,5]benzodiazepin-6-one is O=C1CC2CS(=O)CCN2c2ccc(I)cc2N1.
What is the InChIKey of 9-iodo-3-oxo-1,2,4,4a,5,7-hexahydro-[1,4]thiazino[4,3-a][1,5]benzodiazepin-6-one?
The InChIKey is BUDHWHOSVJLSAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13IN2O2S/c13-8-1-2-11-10(5-8)14-12(16)6-9-7-18(17)4-3-15(9)11/h1-2,5,9H,3-4,6-7H2,(H,14,16).
What are the key properties of 9-iodo-3-oxo-1,2,4,4a,5,7-hexahydro-[1,4]thiazino[4,3-a][1,5]benzodiazepin-6-one?
9-iodo-3-oxo-1,2,4,4a,5,7-hexahydro-[1,4]thiazino[4,3-a][1,5]benzodiazepin-6-one has a molecular weight of 376.22 g/mol, XLogP of 1.57, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-iodo-3-oxo-1,2,4,4a,5,7-hexahydro-[1,4]thiazino[4,3-a][1,5]benzodiazepin-6-one is sourced from PubChem (CID 105357267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).