4-[4-[(Z)-[[4-(6-chloro-2-oxochromen-3-yl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]-3-(4-fluorophenyl)pyrazol-1-yl]benzenesulfonamide

C28H18ClFN6O4S2 — CID 127050457

About 4-[4-[(Z)-[[4-(6-chloro-2-oxochromen-3-yl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]-3-(4-fluorophenyl)pyrazol-1-yl]benzenesulfonamide

4-[4-[(Z)-[[4-(6-chloro-2-oxochromen-3-yl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]-3-(4-fluorophenyl)pyrazol-1-yl]benzenesulfonamide (PubChem CID 127050457) has the molecular formula C28H18ClFN6O4S2 and a molecular weight of 621.08 g/mol. Its IUPAC name is 4-[4-[(Z)-[[4-(6-chloro-2-oxochromen-3-yl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]-3-(4-fluorophenyl)pyrazol-1-yl]benzenesulfonamide.

Molecular Properties

• Compound Name: 4-[4-[(Z)-[[4-(6-chloro-2-oxochromen-3-yl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]-3-(4-fluorophenyl)pyrazol-1-yl]benzenesulfonamide
• PubChem CID: 127050457
• Molecular Formula: C28H18ClFN6O4S2
• Molecular Weight: 621.08 g/mol
• Exact Mass: 620.05
• IUPAC Name: 4-[4-[(Z)-[[4-(6-chloro-2-oxochromen-3-yl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]-3-(4-fluorophenyl)pyrazol-1-yl]benzenesulfonamide
• SMILES: NS(=O)(=O)c1ccc(-n2cc(/C=N\Nc3nc(-c4cc5cc(Cl)ccc5oc4=O)cs3)c(-c3ccc(F)cc3)n2)cc1
• InChI: InChI=1S/C28H18ClFN6O4S2/c29-19-3-10-25-17(11-19)12-23(27(37)40-25)24-15-41-28(33-24)34-32-13-18-14-36(21-6-8-22(9-7-21)42(31,38)39)35-26(18)16-1-4-20(30)5-2-16/h1-15H,(H,33,34)(H2,31,38,39)/b32-13-
• InChIKey: DZBVDRPPHDRLKJ-VKVKMMGJSA-N
• XLogP: 5.66
• TPSA: 145.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.08
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(Z)-[[4-(6-chloro-2-oxochromen-3-yl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]-3-(4-fluorophenyl)pyrazol-1-yl]benzenesulfonamide?

The IUPAC name of 4-[4-[(Z)-[[4-(6-chloro-2-oxochromen-3-yl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]-3-(4-fluorophenyl)pyrazol-1-yl]benzenesulfonamide (CID 127050457) is 4-[4-[(Z)-[[4-(6-chloro-2-oxochromen-3-yl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]-3-(4-fluorophenyl)pyrazol-1-yl]benzenesulfonamide.

What is the SMILES notation for 4-[4-[(Z)-[[4-(6-chloro-2-oxochromen-3-yl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]-3-(4-fluorophenyl)pyrazol-1-yl]benzenesulfonamide?

The canonical SMILES for 4-[4-[(Z)-[[4-(6-chloro-2-oxochromen-3-yl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]-3-(4-fluorophenyl)pyrazol-1-yl]benzenesulfonamide is NS(=O)(=O)c1ccc(-n2cc(/C=N\Nc3nc(-c4cc5cc(Cl)ccc5oc4=O)cs3)c(-c3ccc(F)cc3)n2)cc1.

What is the InChIKey of 4-[4-[(Z)-[[4-(6-chloro-2-oxochromen-3-yl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]-3-(4-fluorophenyl)pyrazol-1-yl]benzenesulfonamide?

The InChIKey is DZBVDRPPHDRLKJ-VKVKMMGJSA-N. The full InChI is InChI=1S/C28H18ClFN6O4S2/c29-19-3-10-25-17(11-19)12-23(27(37)40-25)24-15-41-28(33-24)34-32-13-18-14-36(21-6-8-22(9-7-21)42(31,38)39)35-26(18)16-1-4-20(30)5-2-16/h1-15H,(H,33,34)(H2,31,38,39)/b32-13-.

What are the key properties of 4-[4-[(Z)-[[4-(6-chloro-2-oxochromen-3-yl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]-3-(4-fluorophenyl)pyrazol-1-yl]benzenesulfonamide?

4-[4-[(Z)-[[4-(6-chloro-2-oxochromen-3-yl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]-3-(4-fluorophenyl)pyrazol-1-yl]benzenesulfonamide has a molecular weight of 621.08 g/mol, XLogP of 5.66, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[(Z)-[[4-(6-chloro-2-oxochromen-3-yl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]-3-(4-fluorophenyl)pyrazol-1-yl]benzenesulfonamide is sourced from PubChem (CID 127050457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).