4-[3-(dimethylcarbamoyl)-2-hydroxy-4-(trifluoromethyl)anilino]-1,1,3-trioxo-1,2-thiazole-5-carboxamide

C14H13F3N4O6S — CID 58597669

IUPAC4-[3-(dimethylcarbamoyl)-2-hydroxy-4-(trifluoromethyl)anilino]-1,1,3-trioxo-1,2-thiazole-5-carboxamide
SMILESCN(C)C(=O)c1c(C(F)(F)F)ccc(NC2=C(C(N)=O)S(=O)(=O)NC2=O)c1O
InChIInChI=1S/C14H13F3N4O6S/c1-21(2)13(25)7-5(14(15,16)17)3-4-6(9(7)22)19-8-10(11(18)23)28(26,27)20-12(8)24/h3-4,19,22H,1-2H3,(H2,18,23)(H,20,24)
InChIKeyNZBWTKHUMVNUNL-UHFFFAOYSA-N
MW422.34 g/mol
LogP-0.32
Rot. Bonds4

About 4-[3-(dimethylcarbamoyl)-2-hydroxy-4-(trifluoromethyl)anilino]-1,1,3-trioxo-1,2-thiazole-5-carboxamide

4-[3-(dimethylcarbamoyl)-2-hydroxy-4-(trifluoromethyl)anilino]-1,1,3-trioxo-1,2-thiazole-5-carboxamide (PubChem CID 58597669) has the molecular formula C14H13F3N4O6S and a molecular weight of 422.34 g/mol. Its IUPAC name is 4-[3-(dimethylcarbamoyl)-2-hydroxy-4-(trifluoromethyl)anilino]-1,1,3-trioxo-1,2-thiazole-5-carboxamide.

Molecular Properties

Compound Name4-[3-(dimethylcarbamoyl)-2-hydroxy-4-(trifluoromethyl)anilino]-1,1,3-trioxo-1,2-thiazole-5-carboxamide
PubChem CID58597669
Molecular FormulaC14H13F3N4O6S
Molecular Weight422.34 g/mol
Exact Mass422.05
IUPAC Name4-[3-(dimethylcarbamoyl)-2-hydroxy-4-(trifluoromethyl)anilino]-1,1,3-trioxo-1,2-thiazole-5-carboxamide
SMILESCN(C)C(=O)c1c(C(F)(F)F)ccc(NC2=C(C(N)=O)S(=O)(=O)NC2=O)c1O
InChIInChI=1S/C14H13F3N4O6S/c1-21(2)13(25)7-5(14(15,16)17)3-4-6(9(7)22)19-8-10(11(18)23)28(26,27)20-12(8)24/h3-4,19,22H,1-2H3,(H2,18,23)(H,20,24)
InChIKeyNZBWTKHUMVNUNL-UHFFFAOYSA-N
XLogP-0.32
TPSA158.90 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.34
LogP ≤ 5-0.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-hydroxy-N,N-dimethyl-6-(trifluoromethyl)-3-[(1,1,3-trioxo-5-sulfamoyl-1,2-thiazol-4-yl)amino]benzamide
CID 70910738
2-hydroxy-N,N-dimethyl-3-[[3-[(1R)-1-(5-methylfuran-2-yl)propyl]imino-1,1-dioxo-5-sulfamoyl-1,2-thiazol-4-yl]amino]-6-(trifluoromethyl)benzamide
CID 135996485
3-amino-2-hydroxy-N,N-dimethyl-6-(trifluoromethyl)benzamide
CID 58736589
2-hydroxy-N,N-dimethyl-3-[[5-[[(1R)-1-phenylpropyl]amino]-2,3-dihydro-1H-imidazo[4,5-b]pyrazin-6-yl]amino]-6-(trifluoromethyl)benzamide
CID 136628032
3-[[5-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-2,3-dihydro-1H-imidazo[4,5-b]pyrazin-6-yl]amino]-2-hydroxy-N,N-dimethyl-6-(trifluoromethyl)benzamide
CID 136651549
2-hydroxy-N,N-dimethyl-3-[[1-oxido-4-[(1R)-1-phenylpropyl]imino-1,2,5-thiadiazol-1-ium-3-yl]amino]-6-(trifluoromethyl)benzamide
CID 173478784
(E)-3-amino-2-[3-(dimethylcarbamoyl)-2-hydroxy-4-(trifluoromethyl)anilino]-3-[(1R)-1-(5-methylfuran-2-yl)propyl]iminoprop-1-ene-1-sulfinic acid
CID 147335893
2-hydroxy-N,N-dimethyl-3-[[4-[(4-propan-2-yl-2H-pyran-6-yl)methylamino]-1,2,5-thiadiazol-3-yl]amino]-6-(trifluoromethyl)benzamide
CID 142883420
2-N,2-N-dimethylthiophene-2,5-dicarboxamide
CID 126988322
N,N-dimethyl-4-[1-(5-methylfuran-2-yl)propylamino]-1,1,3-trioxo-1,2-thiazole-5-carboxamide
CID 76826786
3-hydroxy-2,6-bis(trifluoromethyl)benzamide
CID 118997009
2-hydroxy-3-[(2-methoxy-3,4-dioxocyclobuten-1-yl)amino]-N,N,6-trimethylbenzamide
CID 58418505

Frequently Asked Questions

What is the IUPAC name of 4-[3-(dimethylcarbamoyl)-2-hydroxy-4-(trifluoromethyl)anilino]-1,1,3-trioxo-1,2-thiazole-5-carboxamide?
The IUPAC name of 4-[3-(dimethylcarbamoyl)-2-hydroxy-4-(trifluoromethyl)anilino]-1,1,3-trioxo-1,2-thiazole-5-carboxamide (CID 58597669) is 4-[3-(dimethylcarbamoyl)-2-hydroxy-4-(trifluoromethyl)anilino]-1,1,3-trioxo-1,2-thiazole-5-carboxamide.
What is the SMILES notation for 4-[3-(dimethylcarbamoyl)-2-hydroxy-4-(trifluoromethyl)anilino]-1,1,3-trioxo-1,2-thiazole-5-carboxamide?
The canonical SMILES for 4-[3-(dimethylcarbamoyl)-2-hydroxy-4-(trifluoromethyl)anilino]-1,1,3-trioxo-1,2-thiazole-5-carboxamide is CN(C)C(=O)c1c(C(F)(F)F)ccc(NC2=C(C(N)=O)S(=O)(=O)NC2=O)c1O.
What is the InChIKey of 4-[3-(dimethylcarbamoyl)-2-hydroxy-4-(trifluoromethyl)anilino]-1,1,3-trioxo-1,2-thiazole-5-carboxamide?
The InChIKey is NZBWTKHUMVNUNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F3N4O6S/c1-21(2)13(25)7-5(14(15,16)17)3-4-6(9(7)22)19-8-10(11(18)23)28(26,27)20-12(8)24/h3-4,19,22H,1-2H3,(H2,18,23)(H,20,24).
What are the key properties of 4-[3-(dimethylcarbamoyl)-2-hydroxy-4-(trifluoromethyl)anilino]-1,1,3-trioxo-1,2-thiazole-5-carboxamide?
4-[3-(dimethylcarbamoyl)-2-hydroxy-4-(trifluoromethyl)anilino]-1,1,3-trioxo-1,2-thiazole-5-carboxamide has a molecular weight of 422.34 g/mol, XLogP of -0.32, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(dimethylcarbamoyl)-2-hydroxy-4-(trifluoromethyl)anilino]-1,1,3-trioxo-1,2-thiazole-5-carboxamide is sourced from PubChem (CID 58597669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).