(NZ)-4-[4-bromo-5-(furan-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]-N-[3-(4-chlorophenyl)-4-oxo-1,3-thiazolidin-2-ylidene]benzenesulfonamide

C23H13BrClF3N4O4S2 — CID 52912271

IUPAC(NZ)-4-[4-bromo-5-(furan-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]-N-[3-(4-chlorophenyl)-4-oxo-1,3-thiazolidin-2-ylidene]benzenesulfonamide
SMILESO=C1CS/C(=N\S(=O)(=O)c2ccc(-n3nc(C(F)(F)F)c(Br)c3-c3ccco3)cc2)N1c1ccc(Cl)cc1
InChIInChI=1S/C23H13BrClF3N4O4S2/c24-19-20(17-2-1-11-36-17)32(29-21(19)23(26,27)28)15-7-9-16(10-8-15)38(34,35)30-22-31(18(33)12-37-22)14-5-3-13(25)4-6-14/h1-11H,12H2/b30-22-
InChIKeySJJFJATZBOEOQD-SWKFRHMKSA-N
MW645.87 g/mol
LogP6.39
Rot. Bonds5

About (NZ)-4-[4-bromo-5-(furan-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]-N-[3-(4-chlorophenyl)-4-oxo-1,3-thiazolidin-2-ylidene]benzenesulfonamide

(NZ)-4-[4-bromo-5-(furan-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]-N-[3-(4-chlorophenyl)-4-oxo-1,3-thiazolidin-2-ylidene]benzenesulfonamide (PubChem CID 52912271) has the molecular formula C23H13BrClF3N4O4S2 and a molecular weight of 645.87 g/mol. Its IUPAC name is (NZ)-4-[4-bromo-5-(furan-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]-N-[3-(4-chlorophenyl)-4-oxo-1,3-thiazolidin-2-ylidene]benzenesulfonamide.

Molecular Properties

Compound Name(NZ)-4-[4-bromo-5-(furan-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]-N-[3-(4-chlorophenyl)-4-oxo-1,3-thiazolidin-2-ylidene]benzenesulfonamide
PubChem CID52912271
Molecular FormulaC23H13BrClF3N4O4S2
Molecular Weight645.87 g/mol
Exact Mass643.92
IUPAC Name(NZ)-4-[4-bromo-5-(furan-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]-N-[3-(4-chlorophenyl)-4-oxo-1,3-thiazolidin-2-ylidene]benzenesulfonamide
SMILESO=C1CS/C(=N\S(=O)(=O)c2ccc(-n3nc(C(F)(F)F)c(Br)c3-c3ccco3)cc2)N1c1ccc(Cl)cc1
InChIInChI=1S/C23H13BrClF3N4O4S2/c24-19-20(17-2-1-11-36-17)32(29-21(19)23(26,27)28)15-7-9-16(10-8-15)38(34,35)30-22-31(18(33)12-37-22)14-5-3-13(25)4-6-14/h1-11H,12H2/b30-22-
InChIKeySJJFJATZBOEOQD-SWKFRHMKSA-N
XLogP6.39
TPSA97.77 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.87
LogP ≤ 56.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (NZ)-4-[4-bromo-5-(furan-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]-N-[3-(4-chlorophenyl)-4-oxo-1,3-thiazolidin-2-ylidene]benzenesulfonamide?
The IUPAC name of (NZ)-4-[4-bromo-5-(furan-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]-N-[3-(4-chlorophenyl)-4-oxo-1,3-thiazolidin-2-ylidene]benzenesulfonamide (CID 52912271) is (NZ)-4-[4-bromo-5-(furan-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]-N-[3-(4-chlorophenyl)-4-oxo-1,3-thiazolidin-2-ylidene]benzenesulfonamide.
What is the SMILES notation for (NZ)-4-[4-bromo-5-(furan-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]-N-[3-(4-chlorophenyl)-4-oxo-1,3-thiazolidin-2-ylidene]benzenesulfonamide?
The canonical SMILES for (NZ)-4-[4-bromo-5-(furan-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]-N-[3-(4-chlorophenyl)-4-oxo-1,3-thiazolidin-2-ylidene]benzenesulfonamide is O=C1CS/C(=N\S(=O)(=O)c2ccc(-n3nc(C(F)(F)F)c(Br)c3-c3ccco3)cc2)N1c1ccc(Cl)cc1.
What is the InChIKey of (NZ)-4-[4-bromo-5-(furan-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]-N-[3-(4-chlorophenyl)-4-oxo-1,3-thiazolidin-2-ylidene]benzenesulfonamide?
The InChIKey is SJJFJATZBOEOQD-SWKFRHMKSA-N. The full InChI is InChI=1S/C23H13BrClF3N4O4S2/c24-19-20(17-2-1-11-36-17)32(29-21(19)23(26,27)28)15-7-9-16(10-8-15)38(34,35)30-22-31(18(33)12-37-22)14-5-3-13(25)4-6-14/h1-11H,12H2/b30-22-.
What are the key properties of (NZ)-4-[4-bromo-5-(furan-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]-N-[3-(4-chlorophenyl)-4-oxo-1,3-thiazolidin-2-ylidene]benzenesulfonamide?
(NZ)-4-[4-bromo-5-(furan-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]-N-[3-(4-chlorophenyl)-4-oxo-1,3-thiazolidin-2-ylidene]benzenesulfonamide has a molecular weight of 645.87 g/mol, XLogP of 6.39, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (NZ)-4-[4-bromo-5-(furan-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]-N-[3-(4-chlorophenyl)-4-oxo-1,3-thiazolidin-2-ylidene]benzenesulfonamide is sourced from PubChem (CID 52912271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).