[(2R)-1-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 4-methylsulfonyl-3-nitrobenzoate

C20H15Cl2N3O7S2 — CID 2413173

About [(2R)-1-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 4-methylsulfonyl-3-nitrobenzoate

[(2R)-1-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 4-methylsulfonyl-3-nitrobenzoate (PubChem CID 2413173) has the molecular formula C20H15Cl2N3O7S2 and a molecular weight of 544.39 g/mol. Its IUPAC name is [(2R)-1-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 4-methylsulfonyl-3-nitrobenzoate.

Molecular Properties

• Compound Name: [(2R)-1-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 4-methylsulfonyl-3-nitrobenzoate
• PubChem CID: 2413173
• Molecular Formula: C20H15Cl2N3O7S2
• Molecular Weight: 544.39 g/mol
• Exact Mass: 542.97
• IUPAC Name: [(2R)-1-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 4-methylsulfonyl-3-nitrobenzoate
• SMILES: C[C@@H](OC(=O)c1ccc(S(C)(=O)=O)c([N+](=O)[O-])c1)C(=O)Nc1nc(-c2ccc(Cl)c(Cl)c2)cs1
• InChI: InChI=1S/C20H15Cl2N3O7S2/c1-10(32-19(27)12-4-6-17(34(2,30)31)16(8-12)25(28)29)18(26)24-20-23-15(9-33-20)11-3-5-13(21)14(22)7-11/h3-10H,1-2H3,(H,23,24,26)/t10-/m1/s1
• InChIKey: JNKDEVICIIJDJP-SNVBAGLBSA-N
• XLogP: 4.61
• TPSA: 145.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.39
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 4-methylsulfonyl-3-nitrobenzoate?

The IUPAC name of [(2R)-1-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 4-methylsulfonyl-3-nitrobenzoate (CID 2413173) is [(2R)-1-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 4-methylsulfonyl-3-nitrobenzoate.

What is the SMILES notation for [(2R)-1-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 4-methylsulfonyl-3-nitrobenzoate?

The canonical SMILES for [(2R)-1-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 4-methylsulfonyl-3-nitrobenzoate is C[C@@H](OC(=O)c1ccc(S(C)(=O)=O)c([N+](=O)[O-])c1)C(=O)Nc1nc(-c2ccc(Cl)c(Cl)c2)cs1.

What is the InChIKey of [(2R)-1-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 4-methylsulfonyl-3-nitrobenzoate?

The InChIKey is JNKDEVICIIJDJP-SNVBAGLBSA-N. The full InChI is InChI=1S/C20H15Cl2N3O7S2/c1-10(32-19(27)12-4-6-17(34(2,30)31)16(8-12)25(28)29)18(26)24-20-23-15(9-33-20)11-3-5-13(21)14(22)7-11/h3-10H,1-2H3,(H,23,24,26)/t10-/m1/s1.

What are the key properties of [(2R)-1-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 4-methylsulfonyl-3-nitrobenzoate?

[(2R)-1-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 4-methylsulfonyl-3-nitrobenzoate has a molecular weight of 544.39 g/mol, XLogP of 4.61, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 4-methylsulfonyl-3-nitrobenzoate is sourced from PubChem (CID 2413173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).