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

C28H19ClN6O4S2 — CID 127050777

IUPAC4-[3-(4-chlorophenyl)-4-[(Z)-[[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]pyrazol-1-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(-n2cc(/C=N\Nc3nc(-c4cc5ccccc5oc4=O)cs3)c(-c3ccc(Cl)cc3)n2)cc1
InChIInChI=1S/C28H19ClN6O4S2/c29-20-7-5-17(6-8-20)26-19(15-35(34-26)21-9-11-22(12-10-21)41(30,37)38)14-31-33-28-32-24(16-40-28)23-13-18-3-1-2-4-25(18)39-27(23)36/h1-16H,(H,32,33)(H2,30,37,38)/b31-14-
InChIKeyZVZLLNBVDWFKII-AQLQTECXSA-N
MW603.09 g/mol
LogP5.52
Rot. Bonds7

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

4-[3-(4-chlorophenyl)-4-[(Z)-[[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]pyrazol-1-yl]benzenesulfonamide (PubChem CID 127050777) has the molecular formula C28H19ClN6O4S2 and a molecular weight of 603.09 g/mol. Its IUPAC name is 4-[3-(4-chlorophenyl)-4-[(Z)-[[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]pyrazol-1-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[3-(4-chlorophenyl)-4-[(Z)-[[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]pyrazol-1-yl]benzenesulfonamide
PubChem CID127050777
Molecular FormulaC28H19ClN6O4S2
Molecular Weight603.09 g/mol
Exact Mass602.06
IUPAC Name4-[3-(4-chlorophenyl)-4-[(Z)-[[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]pyrazol-1-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(-n2cc(/C=N\Nc3nc(-c4cc5ccccc5oc4=O)cs3)c(-c3ccc(Cl)cc3)n2)cc1
InChIInChI=1S/C28H19ClN6O4S2/c29-20-7-5-17(6-8-20)26-19(15-35(34-26)21-9-11-22(12-10-21)41(30,37)38)14-31-33-28-32-24(16-40-28)23-13-18-3-1-2-4-25(18)39-27(23)36/h1-16H,(H,32,33)(H2,30,37,38)/b31-14-
InChIKeyZVZLLNBVDWFKII-AQLQTECXSA-N
XLogP5.52
TPSA145.47 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.09
LogP ≤ 55.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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'}

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-chlorophenyl)-4-[(Z)-[[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]pyrazol-1-yl]benzenesulfonamide?
The IUPAC name of 4-[3-(4-chlorophenyl)-4-[(Z)-[[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]pyrazol-1-yl]benzenesulfonamide (CID 127050777) is 4-[3-(4-chlorophenyl)-4-[(Z)-[[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]pyrazol-1-yl]benzenesulfonamide.
What is the SMILES notation for 4-[3-(4-chlorophenyl)-4-[(Z)-[[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]pyrazol-1-yl]benzenesulfonamide?
The canonical SMILES for 4-[3-(4-chlorophenyl)-4-[(Z)-[[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]pyrazol-1-yl]benzenesulfonamide is NS(=O)(=O)c1ccc(-n2cc(/C=N\Nc3nc(-c4cc5ccccc5oc4=O)cs3)c(-c3ccc(Cl)cc3)n2)cc1.
What is the InChIKey of 4-[3-(4-chlorophenyl)-4-[(Z)-[[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]pyrazol-1-yl]benzenesulfonamide?
The InChIKey is ZVZLLNBVDWFKII-AQLQTECXSA-N. The full InChI is InChI=1S/C28H19ClN6O4S2/c29-20-7-5-17(6-8-20)26-19(15-35(34-26)21-9-11-22(12-10-21)41(30,37)38)14-31-33-28-32-24(16-40-28)23-13-18-3-1-2-4-25(18)39-27(23)36/h1-16H,(H,32,33)(H2,30,37,38)/b31-14-.
What are the key properties of 4-[3-(4-chlorophenyl)-4-[(Z)-[[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]pyrazol-1-yl]benzenesulfonamide?
4-[3-(4-chlorophenyl)-4-[(Z)-[[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]pyrazol-1-yl]benzenesulfonamide has a molecular weight of 603.09 g/mol, XLogP of 5.52, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-chlorophenyl)-4-[(Z)-[[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]pyrazol-1-yl]benzenesulfonamide is sourced from PubChem (CID 127050777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).