4-phenyl-2-[[2-[N-sulfinato-3-(trifluoromethyl)anilino]benzoyl]amino]-1,3-thiazole;hydrobromide

C23H16BrF3N3O3S2- — CID 175016700

IUPAC4-phenyl-2-[[2-[N-sulfinato-3-(trifluoromethyl)anilino]benzoyl]amino]-1,3-thiazole;hydrobromide
SMILESBr.O=C(Nc1nc(-c2ccccc2)cs1)c1ccccc1N(c1cccc(C(F)(F)F)c1)S(=O)[O-]
InChIInChI=1S/C23H16F3N3O3S2.BrH/c24-23(25,26)16-9-6-10-17(13-16)29(34(31)32)20-12-5-4-11-18(20)21(30)28-22-27-19(14-33-22)15-7-2-1-3-8-15;/h1-14H,(H,31,32)(H,27,28,30);1H/p-1
InChIKeyBHFSIJWFHSLWJW-UHFFFAOYSA-M
MW583.43 g/mol
LogP6.59
Rot. Bonds6

About 4-phenyl-2-[[2-[N-sulfinato-3-(trifluoromethyl)anilino]benzoyl]amino]-1,3-thiazole;hydrobromide

4-phenyl-2-[[2-[N-sulfinato-3-(trifluoromethyl)anilino]benzoyl]amino]-1,3-thiazole;hydrobromide (PubChem CID 175016700) has the molecular formula C23H16BrF3N3O3S2- and a molecular weight of 583.43 g/mol. Its IUPAC name is 4-phenyl-2-[[2-[N-sulfinato-3-(trifluoromethyl)anilino]benzoyl]amino]-1,3-thiazole;hydrobromide.

Molecular Properties

Compound Name4-phenyl-2-[[2-[N-sulfinato-3-(trifluoromethyl)anilino]benzoyl]amino]-1,3-thiazole;hydrobromide
PubChem CID175016700
Molecular FormulaC23H16BrF3N3O3S2-
Molecular Weight583.43 g/mol
Exact Mass581.98
IUPAC Name4-phenyl-2-[[2-[N-sulfinato-3-(trifluoromethyl)anilino]benzoyl]amino]-1,3-thiazole;hydrobromide
SMILESBr.O=C(Nc1nc(-c2ccccc2)cs1)c1ccccc1N(c1cccc(C(F)(F)F)c1)S(=O)[O-]
InChIInChI=1S/C23H16F3N3O3S2.BrH/c24-23(25,26)16-9-6-10-17(13-16)29(34(31)32)20-12-5-4-11-18(20)21(30)28-22-27-19(14-33-22)15-7-2-1-3-8-15;/h1-14H,(H,31,32)(H,27,28,30);1H/p-1
InChIKeyBHFSIJWFHSLWJW-UHFFFAOYSA-M
XLogP6.59
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.43
LogP ≤ 56.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-phenyl-2-[[2-[N-sulfino-3-(trifluoromethyl)anilino]benzoyl]amino]-1,3-thiazole
CID 175016701
N-(4-phenyl-1,3-thiazol-2-yl)-2-[3-(trifluoromethyl)phenyl]-1H-benzimidazole-4-carboxamide
CID 88946343
2-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]-N-(4-phenyl-1,3-thiazol-2-yl)benzamide
CID 4260548
2-[[2-(4-fluoro-N-sulfinatoanilino)benzoyl]amino]-4-methyl-1,3-thiazole
CID 175018570
N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-3-(trifluoromethyl)benzamide
CID 3247994
4-(4-methoxyphenyl)-2-[[2-(4-methyl-N-sulfinoanilino)benzoyl]amino]-1,3-thiazole
CID 175020993
N-[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]thiadiazole-5-carboxamide
CID 47061239
2-methyl-N-(4-phenyl-1,3-thiazol-2-yl)benzamide
CID 576996
N-(4-phenyl-1,3-thiazol-2-yl)-3-[[3-(trifluoromethyl)phenyl]sulfamoyl]benzamide
CID 2344834
2-[[2-(4-methyl-N-sulfinoanilino)benzoyl]amino]-4-pyridin-3-yl-1,3-thiazole
CID 175020667
2-(6-oxo-3-phenylpyridazin-1-yl)-N-[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]acetamide
CID 55829629
N-[4-(5-bromothiophen-2-yl)-1,3-thiazol-2-yl]-3-(trifluoromethyl)benzamide
CID 3638177

Frequently Asked Questions

What is the IUPAC name of 4-phenyl-2-[[2-[N-sulfinato-3-(trifluoromethyl)anilino]benzoyl]amino]-1,3-thiazole;hydrobromide?
The IUPAC name of 4-phenyl-2-[[2-[N-sulfinato-3-(trifluoromethyl)anilino]benzoyl]amino]-1,3-thiazole;hydrobromide (CID 175016700) is 4-phenyl-2-[[2-[N-sulfinato-3-(trifluoromethyl)anilino]benzoyl]amino]-1,3-thiazole;hydrobromide.
What is the SMILES notation for 4-phenyl-2-[[2-[N-sulfinato-3-(trifluoromethyl)anilino]benzoyl]amino]-1,3-thiazole;hydrobromide?
The canonical SMILES for 4-phenyl-2-[[2-[N-sulfinato-3-(trifluoromethyl)anilino]benzoyl]amino]-1,3-thiazole;hydrobromide is Br.O=C(Nc1nc(-c2ccccc2)cs1)c1ccccc1N(c1cccc(C(F)(F)F)c1)S(=O)[O-].
What is the InChIKey of 4-phenyl-2-[[2-[N-sulfinato-3-(trifluoromethyl)anilino]benzoyl]amino]-1,3-thiazole;hydrobromide?
The InChIKey is BHFSIJWFHSLWJW-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H16F3N3O3S2.BrH/c24-23(25,26)16-9-6-10-17(13-16)29(34(31)32)20-12-5-4-11-18(20)21(30)28-22-27-19(14-33-22)15-7-2-1-3-8-15;/h1-14H,(H,31,32)(H,27,28,30);1H/p-1.
What are the key properties of 4-phenyl-2-[[2-[N-sulfinato-3-(trifluoromethyl)anilino]benzoyl]amino]-1,3-thiazole;hydrobromide?
4-phenyl-2-[[2-[N-sulfinato-3-(trifluoromethyl)anilino]benzoyl]amino]-1,3-thiazole;hydrobromide has a molecular weight of 583.43 g/mol, XLogP of 6.59, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenyl-2-[[2-[N-sulfinato-3-(trifluoromethyl)anilino]benzoyl]amino]-1,3-thiazole;hydrobromide is sourced from PubChem (CID 175016700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).