5-[[2,3-dichloro-6-(trifluoromethyl)phenyl]methyl-sulfoamino]-1,3-thiazole-4-carboxylic acid

C12H7Cl2F3N2O5S2 — CID 174798107

IUPAC5-[[2,3-dichloro-6-(trifluoromethyl)phenyl]methyl-sulfoamino]-1,3-thiazole-4-carboxylic acid
SMILESO=C(O)c1ncsc1N(Cc1c(C(F)(F)F)ccc(Cl)c1Cl)S(=O)(=O)O
InChIInChI=1S/C12H7Cl2F3N2O5S2/c13-7-2-1-6(12(15,16)17)5(8(7)14)3-19(26(22,23)24)10-9(11(20)21)18-4-25-10/h1-2,4H,3H2,(H,20,21)(H,22,23,24)
InChIKeyHDKFDQJXVNSBSK-UHFFFAOYSA-N
MW451.23 g/mol
LogP3.98
Rot. Bonds5

About 5-[[2,3-dichloro-6-(trifluoromethyl)phenyl]methyl-sulfoamino]-1,3-thiazole-4-carboxylic acid

5-[[2,3-dichloro-6-(trifluoromethyl)phenyl]methyl-sulfoamino]-1,3-thiazole-4-carboxylic acid (PubChem CID 174798107) has the molecular formula C12H7Cl2F3N2O5S2 and a molecular weight of 451.23 g/mol. Its IUPAC name is 5-[[2,3-dichloro-6-(trifluoromethyl)phenyl]methyl-sulfoamino]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name5-[[2,3-dichloro-6-(trifluoromethyl)phenyl]methyl-sulfoamino]-1,3-thiazole-4-carboxylic acid
PubChem CID174798107
Molecular FormulaC12H7Cl2F3N2O5S2
Molecular Weight451.23 g/mol
Exact Mass449.91
IUPAC Name5-[[2,3-dichloro-6-(trifluoromethyl)phenyl]methyl-sulfoamino]-1,3-thiazole-4-carboxylic acid
SMILESO=C(O)c1ncsc1N(Cc1c(C(F)(F)F)ccc(Cl)c1Cl)S(=O)(=O)O
InChIInChI=1S/C12H7Cl2F3N2O5S2/c13-7-2-1-6(12(15,16)17)5(8(7)14)3-19(26(22,23)24)10-9(11(20)21)18-4-25-10/h1-2,4H,3H2,(H,20,21)(H,22,23,24)
InChIKeyHDKFDQJXVNSBSK-UHFFFAOYSA-N
XLogP3.98
TPSA107.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.23
LogP ≤ 53.98
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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Frequently Asked Questions

What is the IUPAC name of 5-[[2,3-dichloro-6-(trifluoromethyl)phenyl]methyl-sulfoamino]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 5-[[2,3-dichloro-6-(trifluoromethyl)phenyl]methyl-sulfoamino]-1,3-thiazole-4-carboxylic acid (CID 174798107) is 5-[[2,3-dichloro-6-(trifluoromethyl)phenyl]methyl-sulfoamino]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 5-[[2,3-dichloro-6-(trifluoromethyl)phenyl]methyl-sulfoamino]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 5-[[2,3-dichloro-6-(trifluoromethyl)phenyl]methyl-sulfoamino]-1,3-thiazole-4-carboxylic acid is O=C(O)c1ncsc1N(Cc1c(C(F)(F)F)ccc(Cl)c1Cl)S(=O)(=O)O.
What is the InChIKey of 5-[[2,3-dichloro-6-(trifluoromethyl)phenyl]methyl-sulfoamino]-1,3-thiazole-4-carboxylic acid?
The InChIKey is HDKFDQJXVNSBSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7Cl2F3N2O5S2/c13-7-2-1-6(12(15,16)17)5(8(7)14)3-19(26(22,23)24)10-9(11(20)21)18-4-25-10/h1-2,4H,3H2,(H,20,21)(H,22,23,24).
What are the key properties of 5-[[2,3-dichloro-6-(trifluoromethyl)phenyl]methyl-sulfoamino]-1,3-thiazole-4-carboxylic acid?
5-[[2,3-dichloro-6-(trifluoromethyl)phenyl]methyl-sulfoamino]-1,3-thiazole-4-carboxylic acid has a molecular weight of 451.23 g/mol, XLogP of 3.98, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2,3-dichloro-6-(trifluoromethyl)phenyl]methyl-sulfoamino]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 174798107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).