2-(1,3-benzodioxol-5-ylimino)-N-(4-chlorophenyl)-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide

C19H16ClN3O4S — CID 3139964

IUPAC2-(1,3-benzodioxol-5-ylimino)-N-(4-chlorophenyl)-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide
SMILESCN1C(=O)CC(C(=O)Nc2ccc(Cl)cc2)S/C1=N/c1ccc2c(c1)OCO2
InChIInChI=1S/C19H16ClN3O4S/c1-23-17(24)9-16(18(25)21-12-4-2-11(20)3-5-12)28-19(23)22-13-6-7-14-15(8-13)27-10-26-14/h2-8,16H,9-10H2,1H3,(H,21,25)/b22-19+
InChIKeyPUJSMRIPTSOWRE-ZBJSNUHESA-N
MW417.87 g/mol
LogP3.66
Rot. Bonds3

About 2-(1,3-benzodioxol-5-ylimino)-N-(4-chlorophenyl)-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide

2-(1,3-benzodioxol-5-ylimino)-N-(4-chlorophenyl)-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide (PubChem CID 3139964) has the molecular formula C19H16ClN3O4S and a molecular weight of 417.87 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-ylimino)-N-(4-chlorophenyl)-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-ylimino)-N-(4-chlorophenyl)-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide
PubChem CID3139964
Molecular FormulaC19H16ClN3O4S
Molecular Weight417.87 g/mol
Exact Mass417.06
IUPAC Name2-(1,3-benzodioxol-5-ylimino)-N-(4-chlorophenyl)-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide
SMILESCN1C(=O)CC(C(=O)Nc2ccc(Cl)cc2)S/C1=N/c1ccc2c(c1)OCO2
InChIInChI=1S/C19H16ClN3O4S/c1-23-17(24)9-16(18(25)21-12-4-2-11(20)3-5-12)28-19(23)22-13-6-7-14-15(8-13)27-10-26-14/h2-8,16H,9-10H2,1H3,(H,21,25)/b22-19+
InChIKeyPUJSMRIPTSOWRE-ZBJSNUHESA-N
XLogP3.66
TPSA80.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.87
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-(1,3-benzodioxol-5-ylimino)-N-(3,4-dichlorophenyl)-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide
CID 5096365
(6S)-2-(1,3-benzodioxol-5-ylimino)-N-(4-methoxyphenyl)-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide
CID 1133398
2-(1,3-benzodioxol-5-ylimino)-3-methyl-N-(3-methylphenyl)-4-oxo-1,3-thiazinane-6-carboxamide
CID 3142219
(6S)-2-(1,3-benzodioxol-5-ylimino)-3-methyl-N-(3-methylphenyl)-4-oxo-1,3-thiazinane-6-carboxamide
CID 1133415
N-(4-chlorophenyl)-2-(3,4-dimethylphenyl)imino-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide
CID 5006043
2-(1,3-benzodioxol-5-ylimino)-N-(4-hexoxyphenyl)-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide
CID 5096368
(6R)-N-(4-chlorophenyl)-2-(3,5-dichloro-4-hydroxyphenyl)imino-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide
CID 1039360
2-(1,3-benzodioxol-5-ylimino)-N-(3-methoxyphenyl)-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide
CID 4109125
(6R)-2-(1,3-benzodioxol-5-ylimino)-3-ethyl-N-(4-iodophenyl)-4-oxo-1,3-thiazinane-6-carboxamide
CID 1038888
(6S)-3-(1,3-benzodioxol-5-ylmethyl)-N-(4-chlorophenyl)-2-(4-fluorophenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide
CID 92847599
(6S)-3-(1,3-benzodioxol-5-ylmethyl)-N-(4-chlorophenyl)-4-oxo-2-phenylimino-1,3-thiazinane-6-carboxamide
CID 92847618
(6R)-3-(1,3-benzodioxol-5-ylmethyl)-N-(4-chlorophenyl)-4-oxo-2-phenylimino-1,3-thiazinane-6-carboxamide
CID 92847619

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-ylimino)-N-(4-chlorophenyl)-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide?
The IUPAC name of 2-(1,3-benzodioxol-5-ylimino)-N-(4-chlorophenyl)-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide (CID 3139964) is 2-(1,3-benzodioxol-5-ylimino)-N-(4-chlorophenyl)-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide.
What is the SMILES notation for 2-(1,3-benzodioxol-5-ylimino)-N-(4-chlorophenyl)-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide?
The canonical SMILES for 2-(1,3-benzodioxol-5-ylimino)-N-(4-chlorophenyl)-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide is CN1C(=O)CC(C(=O)Nc2ccc(Cl)cc2)S/C1=N/c1ccc2c(c1)OCO2.
What is the InChIKey of 2-(1,3-benzodioxol-5-ylimino)-N-(4-chlorophenyl)-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide?
The InChIKey is PUJSMRIPTSOWRE-ZBJSNUHESA-N. The full InChI is InChI=1S/C19H16ClN3O4S/c1-23-17(24)9-16(18(25)21-12-4-2-11(20)3-5-12)28-19(23)22-13-6-7-14-15(8-13)27-10-26-14/h2-8,16H,9-10H2,1H3,(H,21,25)/b22-19+.
What are the key properties of 2-(1,3-benzodioxol-5-ylimino)-N-(4-chlorophenyl)-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide?
2-(1,3-benzodioxol-5-ylimino)-N-(4-chlorophenyl)-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide has a molecular weight of 417.87 g/mol, XLogP of 3.66, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-ylimino)-N-(4-chlorophenyl)-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide is sourced from PubChem (CID 3139964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).