3-chloro-4-methoxy-N-[4-[2-[(4Z)-4-[(2-nitrophenyl)methylidene]-5-oxo-2-phenylimidazol-1-yl]-1,3-thiazol-4-yl]phenyl]benzenesulfonamide

C32H22ClN5O6S2 — CID 5472210

About 3-chloro-4-methoxy-N-[4-[2-[(4Z)-4-[(2-nitrophenyl)methylidene]-5-oxo-2-phenylimidazol-1-yl]-1,3-thiazol-4-yl]phenyl]benzenesulfonamide

3-chloro-4-methoxy-N-[4-[2-[(4Z)-4-[(2-nitrophenyl)methylidene]-5-oxo-2-phenylimidazol-1-yl]-1,3-thiazol-4-yl]phenyl]benzenesulfonamide (PubChem CID 5472210) has the molecular formula C32H22ClN5O6S2 and a molecular weight of 672.14 g/mol. Its IUPAC name is 3-chloro-4-methoxy-N-[4-[2-[(4Z)-4-[(2-nitrophenyl)methylidene]-5-oxo-2-phenylimidazol-1-yl]-1,3-thiazol-4-yl]phenyl]benzenesulfonamide.

Molecular Properties

• Compound Name: 3-chloro-4-methoxy-N-[4-[2-[(4Z)-4-[(2-nitrophenyl)methylidene]-5-oxo-2-phenylimidazol-1-yl]-1,3-thiazol-4-yl]phenyl]benzenesulfonamide
• PubChem CID: 5472210
• Molecular Formula: C32H22ClN5O6S2
• Molecular Weight: 672.14 g/mol
• Exact Mass: 671.07
• IUPAC Name: 3-chloro-4-methoxy-N-[4-[2-[(4Z)-4-[(2-nitrophenyl)methylidene]-5-oxo-2-phenylimidazol-1-yl]-1,3-thiazol-4-yl]phenyl]benzenesulfonamide
• SMILES: COc1ccc(S(=O)(=O)Nc2ccc(-c3csc(N4C(=O)/C(=C/c5ccccc5[N+](=O)[O-])N=C4c4ccccc4)n3)cc2)cc1Cl
• InChI: InChI=1S/C32H22ClN5O6S2/c1-44-29-16-15-24(18-25(29)33)46(42,43)36-23-13-11-20(12-14-23)27-19-45-32(35-27)37-30(21-7-3-2-4-8-21)34-26(31(37)39)17-22-9-5-6-10-28(22)38(40)41/h2-19,36H,1H3/b26-17-
• InChIKey: RPRLLFYGNZTFHV-ONUIUJJFSA-N
• XLogP: 7.02
• TPSA: 144.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	672.14
LogP ≤ 5	7.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_five_het_G(10)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'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 3-chloro-4-methoxy-N-[4-[2-[(4Z)-4-[(2-nitrophenyl)methylidene]-5-oxo-2-phenylimidazol-1-yl]-1,3-thiazol-4-yl]phenyl]benzenesulfonamide?

The IUPAC name of 3-chloro-4-methoxy-N-[4-[2-[(4Z)-4-[(2-nitrophenyl)methylidene]-5-oxo-2-phenylimidazol-1-yl]-1,3-thiazol-4-yl]phenyl]benzenesulfonamide (CID 5472210) is 3-chloro-4-methoxy-N-[4-[2-[(4Z)-4-[(2-nitrophenyl)methylidene]-5-oxo-2-phenylimidazol-1-yl]-1,3-thiazol-4-yl]phenyl]benzenesulfonamide.

What is the SMILES notation for 3-chloro-4-methoxy-N-[4-[2-[(4Z)-4-[(2-nitrophenyl)methylidene]-5-oxo-2-phenylimidazol-1-yl]-1,3-thiazol-4-yl]phenyl]benzenesulfonamide?

The canonical SMILES for 3-chloro-4-methoxy-N-[4-[2-[(4Z)-4-[(2-nitrophenyl)methylidene]-5-oxo-2-phenylimidazol-1-yl]-1,3-thiazol-4-yl]phenyl]benzenesulfonamide is COc1ccc(S(=O)(=O)Nc2ccc(-c3csc(N4C(=O)/C(=C/c5ccccc5[N+](=O)[O-])N=C4c4ccccc4)n3)cc2)cc1Cl.

What is the InChIKey of 3-chloro-4-methoxy-N-[4-[2-[(4Z)-4-[(2-nitrophenyl)methylidene]-5-oxo-2-phenylimidazol-1-yl]-1,3-thiazol-4-yl]phenyl]benzenesulfonamide?

The InChIKey is RPRLLFYGNZTFHV-ONUIUJJFSA-N. The full InChI is InChI=1S/C32H22ClN5O6S2/c1-44-29-16-15-24(18-25(29)33)46(42,43)36-23-13-11-20(12-14-23)27-19-45-32(35-27)37-30(21-7-3-2-4-8-21)34-26(31(37)39)17-22-9-5-6-10-28(22)38(40)41/h2-19,36H,1H3/b26-17-.

What are the key properties of 3-chloro-4-methoxy-N-[4-[2-[(4Z)-4-[(2-nitrophenyl)methylidene]-5-oxo-2-phenylimidazol-1-yl]-1,3-thiazol-4-yl]phenyl]benzenesulfonamide?

3-chloro-4-methoxy-N-[4-[2-[(4Z)-4-[(2-nitrophenyl)methylidene]-5-oxo-2-phenylimidazol-1-yl]-1,3-thiazol-4-yl]phenyl]benzenesulfonamide has a molecular weight of 672.14 g/mol, XLogP of 7.02, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-4-methoxy-N-[4-[2-[(4Z)-4-[(2-nitrophenyl)methylidene]-5-oxo-2-phenylimidazol-1-yl]-1,3-thiazol-4-yl]phenyl]benzenesulfonamide is sourced from PubChem (CID 5472210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).