2-[sulfo-[6-(trifluoromethyl)-3-pyridinyl]amino]-1,3-thiazole-4-carboxylic acid

C10H6F3N3O5S2 — CID 174962294

IUPAC2-[sulfo-[6-(trifluoromethyl)-3-pyridinyl]amino]-1,3-thiazole-4-carboxylic acid
SMILESO=C(O)c1csc(N(c2ccc(C(F)(F)F)nc2)S(=O)(=O)O)n1
InChIInChI=1S/C10H6F3N3O5S2/c11-10(12,13)7-2-1-5(3-14-7)16(23(19,20)21)9-15-6(4-22-9)8(17)18/h1-4H,(H,17,18)(H,19,20,21)
InChIKeyPVOIVWDGJGLUTL-UHFFFAOYSA-N
MW369.30 g/mol
LogP2.20
Rot. Bonds4

About 2-[sulfo-[6-(trifluoromethyl)-3-pyridinyl]amino]-1,3-thiazole-4-carboxylic acid

2-[sulfo-[6-(trifluoromethyl)-3-pyridinyl]amino]-1,3-thiazole-4-carboxylic acid (PubChem CID 174962294) has the molecular formula C10H6F3N3O5S2 and a molecular weight of 369.30 g/mol. Its IUPAC name is 2-[sulfo-[6-(trifluoromethyl)-3-pyridinyl]amino]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[sulfo-[6-(trifluoromethyl)-3-pyridinyl]amino]-1,3-thiazole-4-carboxylic acid
PubChem CID174962294
Molecular FormulaC10H6F3N3O5S2
Molecular Weight369.30 g/mol
Exact Mass368.97
IUPAC Name2-[sulfo-[6-(trifluoromethyl)-3-pyridinyl]amino]-1,3-thiazole-4-carboxylic acid
SMILESO=C(O)c1csc(N(c2ccc(C(F)(F)F)nc2)S(=O)(=O)O)n1
InChIInChI=1S/C10H6F3N3O5S2/c11-10(12,13)7-2-1-5(3-14-7)16(23(19,20)21)9-15-6(4-22-9)8(17)18/h1-4H,(H,17,18)(H,19,20,21)
InChIKeyPVOIVWDGJGLUTL-UHFFFAOYSA-N
XLogP2.20
TPSA120.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.30
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 2-[sulfo-[6-(trifluoromethyl)-3-pyridinyl]amino]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[sulfo-[6-(trifluoromethyl)-3-pyridinyl]amino]-1,3-thiazole-4-carboxylic acid (CID 174962294) is 2-[sulfo-[6-(trifluoromethyl)-3-pyridinyl]amino]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[sulfo-[6-(trifluoromethyl)-3-pyridinyl]amino]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[sulfo-[6-(trifluoromethyl)-3-pyridinyl]amino]-1,3-thiazole-4-carboxylic acid is O=C(O)c1csc(N(c2ccc(C(F)(F)F)nc2)S(=O)(=O)O)n1.
What is the InChIKey of 2-[sulfo-[6-(trifluoromethyl)-3-pyridinyl]amino]-1,3-thiazole-4-carboxylic acid?
The InChIKey is PVOIVWDGJGLUTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6F3N3O5S2/c11-10(12,13)7-2-1-5(3-14-7)16(23(19,20)21)9-15-6(4-22-9)8(17)18/h1-4H,(H,17,18)(H,19,20,21).
What are the key properties of 2-[sulfo-[6-(trifluoromethyl)-3-pyridinyl]amino]-1,3-thiazole-4-carboxylic acid?
2-[sulfo-[6-(trifluoromethyl)-3-pyridinyl]amino]-1,3-thiazole-4-carboxylic acid has a molecular weight of 369.30 g/mol, XLogP of 2.20, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[sulfo-[6-(trifluoromethyl)-3-pyridinyl]amino]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 174962294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).