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

C28H18BrFN6O4S2 — CID 127050458

IUPAC4-[4-[(Z)-[[4-(6-bromo-2-oxochromen-3-yl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]-3-(4-fluorophenyl)pyrazol-1-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(-n2cc(/C=N\Nc3nc(-c4cc5cc(Br)ccc5oc4=O)cs3)c(-c3ccc(F)cc3)n2)cc1
InChIInChI=1S/C28H18BrFN6O4S2/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-
InChIKeyFVOXTVYJOXVETI-VKVKMMGJSA-N
MW665.53 g/mol
LogP5.76
Rot. Bonds7

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

4-[4-[(Z)-[[4-(6-bromo-2-oxochromen-3-yl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]-3-(4-fluorophenyl)pyrazol-1-yl]benzenesulfonamide (PubChem CID 127050458) has the molecular formula C28H18BrFN6O4S2 and a molecular weight of 665.53 g/mol. Its IUPAC name is 4-[4-[(Z)-[[4-(6-bromo-2-oxochromen-3-yl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]-3-(4-fluorophenyl)pyrazol-1-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[4-[(Z)-[[4-(6-bromo-2-oxochromen-3-yl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]-3-(4-fluorophenyl)pyrazol-1-yl]benzenesulfonamide
PubChem CID127050458
Molecular FormulaC28H18BrFN6O4S2
Molecular Weight665.53 g/mol
Exact Mass664.00
IUPAC Name4-[4-[(Z)-[[4-(6-bromo-2-oxochromen-3-yl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]-3-(4-fluorophenyl)pyrazol-1-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(-n2cc(/C=N\Nc3nc(-c4cc5cc(Br)ccc5oc4=O)cs3)c(-c3ccc(F)cc3)n2)cc1
InChIInChI=1S/C28H18BrFN6O4S2/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-
InChIKeyFVOXTVYJOXVETI-VKVKMMGJSA-N
XLogP5.76
TPSA145.47 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.53
LogP ≤ 55.76
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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Related Compounds

4-[3-(4-chlorophenyl)-4-[(Z)-[[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]pyrazol-1-yl]benzenesulfonamide
CID 127050777
3-[2-[(2E)-2-[(2-bromo-5-fluorophenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]chromen-2-one
CID 156580018
6-bromo-3-[2-[2-[(4-chlorophenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]chromen-2-one
CID 3123909
1-[4-(6-bromo-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-(4-methylphenyl)pyrazole-4-carbaldehyde
CID 127038439
1-[4-(6-bromo-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-phenylpyrazole-4-carbaldehyde
CID 127038434
6-bromo-3-[2-[(2E)-2-[[2-(4-methoxyphenyl)imidazo[1,2-a]pyridin-3-yl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]chromen-2-one
CID 139225890
4-bromo-2-[(Z)-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenol
CID 137122821
6-bromo-3-[2-[(2E)-2-[(2-hydroxy-3-prop-2-enylphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]chromen-2-one
CID 135420006
3-[2-[2-[(2-fluorophenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]chromen-2-one
CID 3792994
3-[2-[(2Z)-2-(1H-indol-3-ylmethylidene)hydrazinyl]-1,3-thiazol-4-yl]chromen-2-one
CID 171979289
N-[[3-(2-oxochromen-3-yl)-1-phenylpyrazol-4-yl]methylideneamino]benzenesulfonamide
CID 5234334
N-[4-(6-bromo-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-(trifluoromethyl)benzamide
CID 3264457

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(Z)-[[4-(6-bromo-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-bromo-2-oxochromen-3-yl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]-3-(4-fluorophenyl)pyrazol-1-yl]benzenesulfonamide (CID 127050458) is 4-[4-[(Z)-[[4-(6-bromo-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-bromo-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-bromo-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(Br)ccc5oc4=O)cs3)c(-c3ccc(F)cc3)n2)cc1.
What is the InChIKey of 4-[4-[(Z)-[[4-(6-bromo-2-oxochromen-3-yl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]-3-(4-fluorophenyl)pyrazol-1-yl]benzenesulfonamide?
The InChIKey is FVOXTVYJOXVETI-VKVKMMGJSA-N. The full InChI is InChI=1S/C28H18BrFN6O4S2/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-bromo-2-oxochromen-3-yl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]-3-(4-fluorophenyl)pyrazol-1-yl]benzenesulfonamide?
4-[4-[(Z)-[[4-(6-bromo-2-oxochromen-3-yl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]-3-(4-fluorophenyl)pyrazol-1-yl]benzenesulfonamide has a molecular weight of 665.53 g/mol, XLogP of 5.76, 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-bromo-2-oxochromen-3-yl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]-3-(4-fluorophenyl)pyrazol-1-yl]benzenesulfonamide is sourced from PubChem (CID 127050458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).