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

C23H16F3N3O3S2 — CID 175016701

IUPAC4-phenyl-2-[[2-[N-sulfino-3-(trifluoromethyl)anilino]benzoyl]amino]-1,3-thiazole
SMILESO=C(Nc1nc(-c2ccccc2)cs1)c1ccccc1N(c1cccc(C(F)(F)F)c1)S(=O)O
InChIInChI=1S/C23H16F3N3O3S2/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)
InChIKeyXMUQUFMNGGOMGK-UHFFFAOYSA-N
MW503.53 g/mol
LogP6.36
Rot. Bonds6

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

4-phenyl-2-[[2-[N-sulfino-3-(trifluoromethyl)anilino]benzoyl]amino]-1,3-thiazole (PubChem CID 175016701) has the molecular formula C23H16F3N3O3S2 and a molecular weight of 503.53 g/mol. Its IUPAC name is 4-phenyl-2-[[2-[N-sulfino-3-(trifluoromethyl)anilino]benzoyl]amino]-1,3-thiazole.

Molecular Properties

Compound Name4-phenyl-2-[[2-[N-sulfino-3-(trifluoromethyl)anilino]benzoyl]amino]-1,3-thiazole
PubChem CID175016701
Molecular FormulaC23H16F3N3O3S2
Molecular Weight503.53 g/mol
Exact Mass503.06
IUPAC Name4-phenyl-2-[[2-[N-sulfino-3-(trifluoromethyl)anilino]benzoyl]amino]-1,3-thiazole
SMILESO=C(Nc1nc(-c2ccccc2)cs1)c1ccccc1N(c1cccc(C(F)(F)F)c1)S(=O)O
InChIInChI=1S/C23H16F3N3O3S2/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)
InChIKeyXMUQUFMNGGOMGK-UHFFFAOYSA-N
XLogP6.36
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.53
LogP ≤ 56.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-phenyl-2-[[2-[N-sulfinato-3-(trifluoromethyl)anilino]benzoyl]amino]-1,3-thiazole;hydrobromide
CID 175016700
4-(4-methoxyphenyl)-2-[[2-(4-methyl-N-sulfinoanilino)benzoyl]amino]-1,3-thiazole
CID 175020993
2-[[2-(4-methyl-N-sulfinoanilino)benzoyl]amino]-4-pyridin-3-yl-1,3-thiazole
CID 175020667
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
N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-3-(trifluoromethyl)benzamide
CID 3247994
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-(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
2-amino-5-piperidin-1-yl-N-[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]benzamide
CID 86705207

Frequently Asked Questions

What is the IUPAC name of 4-phenyl-2-[[2-[N-sulfino-3-(trifluoromethyl)anilino]benzoyl]amino]-1,3-thiazole?
The IUPAC name of 4-phenyl-2-[[2-[N-sulfino-3-(trifluoromethyl)anilino]benzoyl]amino]-1,3-thiazole (CID 175016701) is 4-phenyl-2-[[2-[N-sulfino-3-(trifluoromethyl)anilino]benzoyl]amino]-1,3-thiazole.
What is the SMILES notation for 4-phenyl-2-[[2-[N-sulfino-3-(trifluoromethyl)anilino]benzoyl]amino]-1,3-thiazole?
The canonical SMILES for 4-phenyl-2-[[2-[N-sulfino-3-(trifluoromethyl)anilino]benzoyl]amino]-1,3-thiazole is 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-sulfino-3-(trifluoromethyl)anilino]benzoyl]amino]-1,3-thiazole?
The InChIKey is XMUQUFMNGGOMGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16F3N3O3S2/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).
What are the key properties of 4-phenyl-2-[[2-[N-sulfino-3-(trifluoromethyl)anilino]benzoyl]amino]-1,3-thiazole?
4-phenyl-2-[[2-[N-sulfino-3-(trifluoromethyl)anilino]benzoyl]amino]-1,3-thiazole has a molecular weight of 503.53 g/mol, XLogP of 6.36, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenyl-2-[[2-[N-sulfino-3-(trifluoromethyl)anilino]benzoyl]amino]-1,3-thiazole is sourced from PubChem (CID 175016701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).