(NE)-4-[3,5-bis(trifluoromethyl)-1,2,4-triazol-4-yl]-N-[4-(4-bromophenyl)-3-phenyl-1,3-thiazol-2-ylidene]benzenesulfonamide

C25H14BrF6N5O2S2 — CID 56602058

IUPAC(NE)-4-[3,5-bis(trifluoromethyl)-1,2,4-triazol-4-yl]-N-[4-(4-bromophenyl)-3-phenyl-1,3-thiazol-2-ylidene]benzenesulfonamide
SMILESO=S(=O)(/N=c1/scc(-c2ccc(Br)cc2)n1-c1ccccc1)c1ccc(-n2c(C(F)(F)F)nnc2C(F)(F)F)cc1
InChIInChI=1S/C25H14BrF6N5O2S2/c26-16-8-6-15(7-9-16)20-14-40-23(36(20)17-4-2-1-3-5-17)35-41(38,39)19-12-10-18(11-13-19)37-21(24(27,28)29)33-34-22(37)25(30,31)32/h1-14H/b35-23+
InChIKeyOAQSVHVELFHLRW-QCFMCPCVSA-N
MW674.45 g/mol
LogP6.88
Rot. Bonds5

About (NE)-4-[3,5-bis(trifluoromethyl)-1,2,4-triazol-4-yl]-N-[4-(4-bromophenyl)-3-phenyl-1,3-thiazol-2-ylidene]benzenesulfonamide

(NE)-4-[3,5-bis(trifluoromethyl)-1,2,4-triazol-4-yl]-N-[4-(4-bromophenyl)-3-phenyl-1,3-thiazol-2-ylidene]benzenesulfonamide (PubChem CID 56602058) has the molecular formula C25H14BrF6N5O2S2 and a molecular weight of 674.45 g/mol. Its IUPAC name is (NE)-4-[3,5-bis(trifluoromethyl)-1,2,4-triazol-4-yl]-N-[4-(4-bromophenyl)-3-phenyl-1,3-thiazol-2-ylidene]benzenesulfonamide.

Molecular Properties

Compound Name(NE)-4-[3,5-bis(trifluoromethyl)-1,2,4-triazol-4-yl]-N-[4-(4-bromophenyl)-3-phenyl-1,3-thiazol-2-ylidene]benzenesulfonamide
PubChem CID56602058
Molecular FormulaC25H14BrF6N5O2S2
Molecular Weight674.45 g/mol
Exact Mass672.97
IUPAC Name(NE)-4-[3,5-bis(trifluoromethyl)-1,2,4-triazol-4-yl]-N-[4-(4-bromophenyl)-3-phenyl-1,3-thiazol-2-ylidene]benzenesulfonamide
SMILESO=S(=O)(/N=c1/scc(-c2ccc(Br)cc2)n1-c1ccccc1)c1ccc(-n2c(C(F)(F)F)nnc2C(F)(F)F)cc1
InChIInChI=1S/C25H14BrF6N5O2S2/c26-16-8-6-15(7-9-16)20-14-40-23(36(20)17-4-2-1-3-5-17)35-41(38,39)19-12-10-18(11-13-19)37-21(24(27,28)29)33-34-22(37)25(30,31)32/h1-14H/b35-23+
InChIKeyOAQSVHVELFHLRW-QCFMCPCVSA-N
XLogP6.88
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.45
LogP ≤ 56.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiaz_ene_A(128)', 'substructure': 'N/A'}

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Related Compounds

(NE)-5-chloro-N-(3,4-diphenyl-1,3-thiazol-2-ylidene)thiophene-2-sulfonamide
CID 6177119
N-[4-(4-bromophenyl)-3-prop-2-enyl-1,3-thiazol-2-ylidene]-4-fluorobenzenesulfonamide
CID 3629431
[4-[2-(4-bromophenyl)sulfonylimino-3-cyclohexyl-1,3-thiazol-4-yl]phenyl] benzoate
CID 5201414
[4-[(2E)-2-(4-bromophenyl)sulfonylimino-3-cyclohexyl-1,3-thiazol-4-yl]phenyl] benzoate
CID 6299482
3-bromo-4-phenyl-5-(trifluoromethyl)-1,2,4-triazole
CID 177240673
(E)-N-[(E)-[1,3-bis(4-methylphenyl)pyrazol-4-yl]methylideneamino]-4-(4-bromophenyl)-3-phenyl-1,3-thiazol-2-imine
CID 118734039
(4E)-3-benzyl-4-[(Z)-[3,4-bis(4-bromophenyl)-1,3-thiazol-2-ylidene]hydrazinylidene]-1,3-thiazolidin-2-one
CID 13359760
(NE)-4-[3,5-bis(trifluoromethyl)-1,2,4-triazol-4-yl]-N-(3-cyclohexyl-4-oxo-1,3-thiazolidin-2-ylidene)benzenesulfonamide
CID 56601271
[4-[2-(5-chlorothiophen-2-yl)sulfonylimino-3-phenyl-1,3-thiazol-4-yl]phenyl] benzoate
CID 4204166
N-[(E)-[3-(4-bromophenyl)-4-phenyl-1,3-thiazol-2-ylidene]amino]-1,3-benzothiazol-2-amine
CID 10994447
[4-[(E)-[(Z)-(3,4-diphenyl-1,3-thiazol-2-ylidene)hydrazinylidene]methyl]phenyl] 1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonate
CID 166628694
4-fluoro-N-(4-phenyl-3-prop-2-enyl-1,3-thiazol-2-ylidene)benzenesulfonamide
CID 3258814

Frequently Asked Questions

What is the IUPAC name of (NE)-4-[3,5-bis(trifluoromethyl)-1,2,4-triazol-4-yl]-N-[4-(4-bromophenyl)-3-phenyl-1,3-thiazol-2-ylidene]benzenesulfonamide?
The IUPAC name of (NE)-4-[3,5-bis(trifluoromethyl)-1,2,4-triazol-4-yl]-N-[4-(4-bromophenyl)-3-phenyl-1,3-thiazol-2-ylidene]benzenesulfonamide (CID 56602058) is (NE)-4-[3,5-bis(trifluoromethyl)-1,2,4-triazol-4-yl]-N-[4-(4-bromophenyl)-3-phenyl-1,3-thiazol-2-ylidene]benzenesulfonamide.
What is the SMILES notation for (NE)-4-[3,5-bis(trifluoromethyl)-1,2,4-triazol-4-yl]-N-[4-(4-bromophenyl)-3-phenyl-1,3-thiazol-2-ylidene]benzenesulfonamide?
The canonical SMILES for (NE)-4-[3,5-bis(trifluoromethyl)-1,2,4-triazol-4-yl]-N-[4-(4-bromophenyl)-3-phenyl-1,3-thiazol-2-ylidene]benzenesulfonamide is O=S(=O)(/N=c1/scc(-c2ccc(Br)cc2)n1-c1ccccc1)c1ccc(-n2c(C(F)(F)F)nnc2C(F)(F)F)cc1.
What is the InChIKey of (NE)-4-[3,5-bis(trifluoromethyl)-1,2,4-triazol-4-yl]-N-[4-(4-bromophenyl)-3-phenyl-1,3-thiazol-2-ylidene]benzenesulfonamide?
The InChIKey is OAQSVHVELFHLRW-QCFMCPCVSA-N. The full InChI is InChI=1S/C25H14BrF6N5O2S2/c26-16-8-6-15(7-9-16)20-14-40-23(36(20)17-4-2-1-3-5-17)35-41(38,39)19-12-10-18(11-13-19)37-21(24(27,28)29)33-34-22(37)25(30,31)32/h1-14H/b35-23+.
What are the key properties of (NE)-4-[3,5-bis(trifluoromethyl)-1,2,4-triazol-4-yl]-N-[4-(4-bromophenyl)-3-phenyl-1,3-thiazol-2-ylidene]benzenesulfonamide?
(NE)-4-[3,5-bis(trifluoromethyl)-1,2,4-triazol-4-yl]-N-[4-(4-bromophenyl)-3-phenyl-1,3-thiazol-2-ylidene]benzenesulfonamide has a molecular weight of 674.45 g/mol, XLogP of 6.88, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-4-[3,5-bis(trifluoromethyl)-1,2,4-triazol-4-yl]-N-[4-(4-bromophenyl)-3-phenyl-1,3-thiazol-2-ylidene]benzenesulfonamide is sourced from PubChem (CID 56602058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).