(6S)-3-(1,3-benzodioxol-5-ylmethyl)-N-(4-methylphenyl)-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carboxamide

About (6S)-3-(1,3-benzodioxol-5-ylmethyl)-N-(4-methylphenyl)-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carboxamide

(6S)-3-(1,3-benzodioxol-5-ylmethyl)-N-(4-methylphenyl)-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carboxamide (PubChem CID 94850547) has the molecular formula C27H22F3N3O4S and a molecular weight of 541.55 g/mol. Its IUPAC name is (6S)-3-(1,3-benzodioxol-5-ylmethyl)-N-(4-methylphenyl)-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carboxamide.

Molecular Properties

Compound Name	(6S)-3-(1,3-benzodioxol-5-ylmethyl)-N-(4-methylphenyl)-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carboxamide
PubChem CID	94850547
Molecular Formula	C27H22F3N3O4S
Molecular Weight	541.55 g/mol
Exact Mass	541.13
IUPAC Name	(6S)-3-(1,3-benzodioxol-5-ylmethyl)-N-(4-methylphenyl)-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carboxamide
SMILES	Cc1ccc(NC(=O)[C@@H]2CC(=O)N(Cc3ccc4c(c3)OCO4)/C(=N/c3cccc(C(F)(F)F)c3)S2)cc1
InChI	InChI=1S/C27H22F3N3O4S/c1-16-5-8-19(9-6-16)31-25(35)23-13-24(34)33(14-17-7-10-21-22(11-17)37-15-36-21)26(38-23)32-20-4-2-3-18(12-20)27(28,29)30/h2-12,23H,13-15H2,1H3,(H,31,35)/b32-26-/t23-/m0/s1
InChIKey	PEPVYOANVFIWIG-HFBYFEGMSA-N
XLogP	5.90
TPSA	80.23 Å²
H-Bond Donors	1
H-Bond Acceptors	6
Rotatable Bonds	5
Heavy Atoms	38
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.55
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (6S)-3-(1,3-benzodioxol-5-ylmethyl)-N-(4-methylphenyl)-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carboxamide?

The IUPAC name of (6S)-3-(1,3-benzodioxol-5-ylmethyl)-N-(4-methylphenyl)-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carboxamide (CID 94850547) is (6S)-3-(1,3-benzodioxol-5-ylmethyl)-N-(4-methylphenyl)-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carboxamide.

What is the SMILES notation for (6S)-3-(1,3-benzodioxol-5-ylmethyl)-N-(4-methylphenyl)-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carboxamide?

The canonical SMILES for (6S)-3-(1,3-benzodioxol-5-ylmethyl)-N-(4-methylphenyl)-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carboxamide is Cc1ccc(NC(=O)[C@@H]2CC(=O)N(Cc3ccc4c(c3)OCO4)/C(=N/c3cccc(C(F)(F)F)c3)S2)cc1.

What is the InChIKey of (6S)-3-(1,3-benzodioxol-5-ylmethyl)-N-(4-methylphenyl)-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carboxamide?

The InChIKey is PEPVYOANVFIWIG-HFBYFEGMSA-N. The full InChI is InChI=1S/C27H22F3N3O4S/c1-16-5-8-19(9-6-16)31-25(35)23-13-24(34)33(14-17-7-10-21-22(11-17)37-15-36-21)26(38-23)32-20-4-2-3-18(12-20)27(28,29)30/h2-12,23H,13-15H2,1H3,(H,31,35)/b32-26-/t23-/m0/s1.

What are the key properties of (6S)-3-(1,3-benzodioxol-5-ylmethyl)-N-(4-methylphenyl)-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carboxamide?

(6S)-3-(1,3-benzodioxol-5-ylmethyl)-N-(4-methylphenyl)-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carboxamide has a molecular weight of 541.55 g/mol, XLogP of 5.90, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-3-(1,3-benzodioxol-5-ylmethyl)-N-(4-methylphenyl)-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carboxamide is sourced from PubChem (CID 94850547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).