ethyl 4-[[(6R)-3-benzyl-6-[(3-chloro-4-methylphenyl)carbamoyl]-4-oxo-1,3-thiazinan-2-ylidene]amino]benzoate

C28H26ClN3O4S — CID 98062998

About ethyl 4-[[(6R)-3-benzyl-6-[(3-chloro-4-methylphenyl)carbamoyl]-4-oxo-1,3-thiazinan-2-ylidene]amino]benzoate

ethyl 4-[[(6R)-3-benzyl-6-[(3-chloro-4-methylphenyl)carbamoyl]-4-oxo-1,3-thiazinan-2-ylidene]amino]benzoate (PubChem CID 98062998) has the molecular formula C28H26ClN3O4S and a molecular weight of 536.05 g/mol. Its IUPAC name is ethyl 4-[[(6R)-3-benzyl-6-[(3-chloro-4-methylphenyl)carbamoyl]-4-oxo-1,3-thiazinan-2-ylidene]amino]benzoate.

Molecular Properties

• Compound Name: ethyl 4-[[(6R)-3-benzyl-6-[(3-chloro-4-methylphenyl)carbamoyl]-4-oxo-1,3-thiazinan-2-ylidene]amino]benzoate
• PubChem CID: 98062998
• Molecular Formula: C28H26ClN3O4S
• Molecular Weight: 536.05 g/mol
• Exact Mass: 535.13
• IUPAC Name: ethyl 4-[[(6R)-3-benzyl-6-[(3-chloro-4-methylphenyl)carbamoyl]-4-oxo-1,3-thiazinan-2-ylidene]amino]benzoate
• SMILES: CCOC(=O)c1ccc(/N=C2\S[C@@H](C(=O)Nc3ccc(C)c(Cl)c3)CC(=O)N2Cc2ccccc2)cc1
• InChI: InChI=1S/C28H26ClN3O4S/c1-3-36-27(35)20-10-13-21(14-11-20)31-28-32(17-19-7-5-4-6-8-19)25(33)16-24(37-28)26(34)30-22-12-9-18(2)23(29)15-22/h4-15,24H,3,16-17H2,1-2H3,(H,30,34)/b31-28-/t24-/m1/s1
• InChIKey: TVDVWMLBFCOIAA-XMWFGAJLSA-N
• XLogP: 5.99
• TPSA: 88.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.05
LogP ≤ 5	5.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[(6R)-3-benzyl-6-[(3-chloro-4-methylphenyl)carbamoyl]-4-oxo-1,3-thiazinan-2-ylidene]amino]benzoate?

The IUPAC name of ethyl 4-[[(6R)-3-benzyl-6-[(3-chloro-4-methylphenyl)carbamoyl]-4-oxo-1,3-thiazinan-2-ylidene]amino]benzoate (CID 98062998) is ethyl 4-[[(6R)-3-benzyl-6-[(3-chloro-4-methylphenyl)carbamoyl]-4-oxo-1,3-thiazinan-2-ylidene]amino]benzoate.

What is the SMILES notation for ethyl 4-[[(6R)-3-benzyl-6-[(3-chloro-4-methylphenyl)carbamoyl]-4-oxo-1,3-thiazinan-2-ylidene]amino]benzoate?

The canonical SMILES for ethyl 4-[[(6R)-3-benzyl-6-[(3-chloro-4-methylphenyl)carbamoyl]-4-oxo-1,3-thiazinan-2-ylidene]amino]benzoate is CCOC(=O)c1ccc(/N=C2\S[C@@H](C(=O)Nc3ccc(C)c(Cl)c3)CC(=O)N2Cc2ccccc2)cc1.

What is the InChIKey of ethyl 4-[[(6R)-3-benzyl-6-[(3-chloro-4-methylphenyl)carbamoyl]-4-oxo-1,3-thiazinan-2-ylidene]amino]benzoate?

The InChIKey is TVDVWMLBFCOIAA-XMWFGAJLSA-N. The full InChI is InChI=1S/C28H26ClN3O4S/c1-3-36-27(35)20-10-13-21(14-11-20)31-28-32(17-19-7-5-4-6-8-19)25(33)16-24(37-28)26(34)30-22-12-9-18(2)23(29)15-22/h4-15,24H,3,16-17H2,1-2H3,(H,30,34)/b31-28-/t24-/m1/s1.

What are the key properties of ethyl 4-[[(6R)-3-benzyl-6-[(3-chloro-4-methylphenyl)carbamoyl]-4-oxo-1,3-thiazinan-2-ylidene]amino]benzoate?

ethyl 4-[[(6R)-3-benzyl-6-[(3-chloro-4-methylphenyl)carbamoyl]-4-oxo-1,3-thiazinan-2-ylidene]amino]benzoate has a molecular weight of 536.05 g/mol, XLogP of 5.99, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[[(6R)-3-benzyl-6-[(3-chloro-4-methylphenyl)carbamoyl]-4-oxo-1,3-thiazinan-2-ylidene]amino]benzoate is sourced from PubChem (CID 98062998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).