5-[[2-chloro-5-(trifluoromethyl)phenyl]methyl-sulfoamino]-1,3-thiazole-4-carboxylic acid

C12H8ClF3N2O5S2 — CID 174798091

IUPAC5-[[2-chloro-5-(trifluoromethyl)phenyl]methyl-sulfoamino]-1,3-thiazole-4-carboxylic acid
SMILESO=C(O)c1ncsc1N(Cc1cc(C(F)(F)F)ccc1Cl)S(=O)(=O)O
InChIInChI=1S/C12H8ClF3N2O5S2/c13-8-2-1-7(12(14,15)16)3-6(8)4-18(25(21,22)23)10-9(11(19)20)17-5-24-10/h1-3,5H,4H2,(H,19,20)(H,21,22,23)
InChIKeyXRUQMZUROJKVFO-UHFFFAOYSA-N
MW416.79 g/mol
LogP3.32
Rot. Bonds5

About 5-[[2-chloro-5-(trifluoromethyl)phenyl]methyl-sulfoamino]-1,3-thiazole-4-carboxylic acid

5-[[2-chloro-5-(trifluoromethyl)phenyl]methyl-sulfoamino]-1,3-thiazole-4-carboxylic acid (PubChem CID 174798091) has the molecular formula C12H8ClF3N2O5S2 and a molecular weight of 416.79 g/mol. Its IUPAC name is 5-[[2-chloro-5-(trifluoromethyl)phenyl]methyl-sulfoamino]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name5-[[2-chloro-5-(trifluoromethyl)phenyl]methyl-sulfoamino]-1,3-thiazole-4-carboxylic acid
PubChem CID174798091
Molecular FormulaC12H8ClF3N2O5S2
Molecular Weight416.79 g/mol
Exact Mass415.95
IUPAC Name5-[[2-chloro-5-(trifluoromethyl)phenyl]methyl-sulfoamino]-1,3-thiazole-4-carboxylic acid
SMILESO=C(O)c1ncsc1N(Cc1cc(C(F)(F)F)ccc1Cl)S(=O)(=O)O
InChIInChI=1S/C12H8ClF3N2O5S2/c13-8-2-1-7(12(14,15)16)3-6(8)4-18(25(21,22)23)10-9(11(19)20)17-5-24-10/h1-3,5H,4H2,(H,19,20)(H,21,22,23)
InChIKeyXRUQMZUROJKVFO-UHFFFAOYSA-N
XLogP3.32
TPSA107.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.79
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

5-[[2,3-dichloro-6-(trifluoromethyl)phenyl]methyl-sulfoamino]-1,3-thiazole-4-carboxylic acid
CID 174798107
2-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]propanedioic acid
CID 170895454
5-[[4-(trifluoromethyl)phenyl]sulfonylamino]-1,3-thiazole-4-carboxylic acid
CID 86567415
[2-chloro-5-(trifluoromethyl)phenyl]methanesulfonate
CID 59623726
4-[2-chloro-5-(trifluoromethyl)phenyl]butan-2-one
CID 82297621
2-[2-chloro-5-(trifluoromethyl)phenyl]-N-methoxy-N-methylacetamide
CID 118168683
N-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]thiohydroxylamine
CID 148766758
5-[quinolin-6-yl(sulfo)amino]-1,3-thiazole-4-carboxylic acid
CID 175298288
4-[[2-chloro-5-(trifluoromethyl)anilino]methyl]-1,3-thiazole-2-carboxylic acid
CID 103231331
[2-chloro-5-(trifluoromethyl)phenyl]methanesulfinyl chloride
CID 143805347
2-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-4,5-dihydro-1H-imidazole
CID 170150920
2-[(2Z)-2,4-bis(trifluoromethyl)penta-2,4-dienyl]-1-chloro-4-(trifluoromethyl)benzene
CID 163683256

Frequently Asked Questions

What is the IUPAC name of 5-[[2-chloro-5-(trifluoromethyl)phenyl]methyl-sulfoamino]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 5-[[2-chloro-5-(trifluoromethyl)phenyl]methyl-sulfoamino]-1,3-thiazole-4-carboxylic acid (CID 174798091) is 5-[[2-chloro-5-(trifluoromethyl)phenyl]methyl-sulfoamino]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 5-[[2-chloro-5-(trifluoromethyl)phenyl]methyl-sulfoamino]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 5-[[2-chloro-5-(trifluoromethyl)phenyl]methyl-sulfoamino]-1,3-thiazole-4-carboxylic acid is O=C(O)c1ncsc1N(Cc1cc(C(F)(F)F)ccc1Cl)S(=O)(=O)O.
What is the InChIKey of 5-[[2-chloro-5-(trifluoromethyl)phenyl]methyl-sulfoamino]-1,3-thiazole-4-carboxylic acid?
The InChIKey is XRUQMZUROJKVFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8ClF3N2O5S2/c13-8-2-1-7(12(14,15)16)3-6(8)4-18(25(21,22)23)10-9(11(19)20)17-5-24-10/h1-3,5H,4H2,(H,19,20)(H,21,22,23).
What are the key properties of 5-[[2-chloro-5-(trifluoromethyl)phenyl]methyl-sulfoamino]-1,3-thiazole-4-carboxylic acid?
5-[[2-chloro-5-(trifluoromethyl)phenyl]methyl-sulfoamino]-1,3-thiazole-4-carboxylic acid has a molecular weight of 416.79 g/mol, XLogP of 3.32, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-chloro-5-(trifluoromethyl)phenyl]methyl-sulfoamino]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 174798091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).