(6R)-3-(1,3-benzodioxol-5-ylmethyl)-N-[4-[chloro(difluoro)methoxy]phenyl]-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carboxamide

C27H19ClF5N3O5S — CID 99653378

About (6R)-3-(1,3-benzodioxol-5-ylmethyl)-N-[4-[chloro(difluoro)methoxy]phenyl]-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carboxamide

(6R)-3-(1,3-benzodioxol-5-ylmethyl)-N-[4-[chloro(difluoro)methoxy]phenyl]-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carboxamide (PubChem CID 99653378) has the molecular formula C27H19ClF5N3O5S and a molecular weight of 627.98 g/mol. Its IUPAC name is (6R)-3-(1,3-benzodioxol-5-ylmethyl)-N-[4-[chloro(difluoro)methoxy]phenyl]-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carboxamide.

Molecular Properties

• Compound Name: (6R)-3-(1,3-benzodioxol-5-ylmethyl)-N-[4-[chloro(difluoro)methoxy]phenyl]-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carboxamide
• PubChem CID: 99653378
• Molecular Formula: C27H19ClF5N3O5S
• Molecular Weight: 627.98 g/mol
• Exact Mass: 627.07
• IUPAC Name: (6R)-3-(1,3-benzodioxol-5-ylmethyl)-N-[4-[chloro(difluoro)methoxy]phenyl]-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carboxamide
• SMILES: O=C(Nc1ccc(OC(F)(F)Cl)cc1)[C@H]1CC(=O)N(Cc2ccc3c(c2)OCO3)/C(=N/c2cccc(C(F)(F)F)c2)S1
• InChI: InChI=1S/C27H19ClF5N3O5S/c28-27(32,33)41-19-7-5-17(6-8-19)34-24(38)22-12-23(37)36(13-15-4-9-20-21(10-15)40-14-39-20)25(42-22)35-18-3-1-2-16(11-18)26(29,30)31/h1-11,22H,12-14H2,(H,34,38)/b35-25-/t22-/m1/s1
• InChIKey: VWGMLXIISITXRS-DPGSGBJOSA-N
• XLogP: 6.76
• TPSA: 89.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.98
LogP ≤ 5	6.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (6R)-3-(1,3-benzodioxol-5-ylmethyl)-N-[4-[chloro(difluoro)methoxy]phenyl]-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carboxamide (CID 99653378) is (6R)-3-(1,3-benzodioxol-5-ylmethyl)-N-[4-[chloro(difluoro)methoxy]phenyl]-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carboxamide.

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

The canonical SMILES for (6R)-3-(1,3-benzodioxol-5-ylmethyl)-N-[4-[chloro(difluoro)methoxy]phenyl]-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carboxamide is O=C(Nc1ccc(OC(F)(F)Cl)cc1)[C@H]1CC(=O)N(Cc2ccc3c(c2)OCO3)/C(=N/c2cccc(C(F)(F)F)c2)S1.

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

The InChIKey is VWGMLXIISITXRS-DPGSGBJOSA-N. The full InChI is InChI=1S/C27H19ClF5N3O5S/c28-27(32,33)41-19-7-5-17(6-8-19)34-24(38)22-12-23(37)36(13-15-4-9-20-21(10-15)40-14-39-20)25(42-22)35-18-3-1-2-16(11-18)26(29,30)31/h1-11,22H,12-14H2,(H,34,38)/b35-25-/t22-/m1/s1.

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

(6R)-3-(1,3-benzodioxol-5-ylmethyl)-N-[4-[chloro(difluoro)methoxy]phenyl]-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carboxamide has a molecular weight of 627.98 g/mol, XLogP of 6.76, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-3-(1,3-benzodioxol-5-ylmethyl)-N-[4-[chloro(difluoro)methoxy]phenyl]-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carboxamide is sourced from PubChem (CID 99653378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).