N-[3-[2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylphenyl]-4-nitrobenzamide

C24H17ClN4O4S2 — CID 18900085

About N-[3-[2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylphenyl]-4-nitrobenzamide

N-[3-[2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylphenyl]-4-nitrobenzamide (PubChem CID 18900085) has the molecular formula C24H17ClN4O4S2 and a molecular weight of 525.01 g/mol. Its IUPAC name is N-[3-[2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylphenyl]-4-nitrobenzamide.

Molecular Properties

• Compound Name: N-[3-[2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylphenyl]-4-nitrobenzamide
• PubChem CID: 18900085
• Molecular Formula: C24H17ClN4O4S2
• Molecular Weight: 525.01 g/mol
• Exact Mass: 524.04
• IUPAC Name: N-[3-[2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylphenyl]-4-nitrobenzamide
• SMILES: O=C(CSc1cccc(NC(=O)c2ccc([N+](=O)[O-])cc2)c1)Nc1nc(-c2ccc(Cl)cc2)cs1
• InChI: InChI=1S/C24H17ClN4O4S2/c25-17-8-4-15(5-9-17)21-13-35-24(27-21)28-22(30)14-34-20-3-1-2-18(12-20)26-23(31)16-6-10-19(11-7-16)29(32)33/h1-13H,14H2,(H,26,31)(H,27,28,30)
• InChIKey: SIIFBPWGNXJKFS-UHFFFAOYSA-N
• XLogP: 6.35
• TPSA: 114.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.01
LogP ≤ 5	6.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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 N-[3-[2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylphenyl]-4-nitrobenzamide?

The IUPAC name of N-[3-[2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylphenyl]-4-nitrobenzamide (CID 18900085) is N-[3-[2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylphenyl]-4-nitrobenzamide.

What is the SMILES notation for N-[3-[2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylphenyl]-4-nitrobenzamide?

The canonical SMILES for N-[3-[2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylphenyl]-4-nitrobenzamide is O=C(CSc1cccc(NC(=O)c2ccc([N+](=O)[O-])cc2)c1)Nc1nc(-c2ccc(Cl)cc2)cs1.

What is the InChIKey of N-[3-[2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylphenyl]-4-nitrobenzamide?

The InChIKey is SIIFBPWGNXJKFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17ClN4O4S2/c25-17-8-4-15(5-9-17)21-13-35-24(27-21)28-22(30)14-34-20-3-1-2-18(12-20)26-23(31)16-6-10-19(11-7-16)29(32)33/h1-13H,14H2,(H,26,31)(H,27,28,30).

What are the key properties of N-[3-[2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylphenyl]-4-nitrobenzamide?

N-[3-[2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylphenyl]-4-nitrobenzamide has a molecular weight of 525.01 g/mol, XLogP of 6.35, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylphenyl]-4-nitrobenzamide is sourced from PubChem (CID 18900085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).