2-[4-(trifluoromethoxy)phenyl]sulfanyl-1,3-thiazole-5-carboxylic acid

C11H6F3NO3S2 — CID 123614846

IUPAC2-[4-(trifluoromethoxy)phenyl]sulfanyl-1,3-thiazole-5-carboxylic acid
SMILESO=C(O)c1cnc(Sc2ccc(OC(F)(F)F)cc2)s1
InChIInChI=1S/C11H6F3NO3S2/c12-11(13,14)18-6-1-3-7(4-2-6)19-10-15-5-8(20-10)9(16)17/h1-5H,(H,16,17)
InChIKeyFANZMTBJZUNAOX-UHFFFAOYSA-N
MW321.30 g/mol
LogP3.89
Rot. Bonds4

About 2-[4-(trifluoromethoxy)phenyl]sulfanyl-1,3-thiazole-5-carboxylic acid

2-[4-(trifluoromethoxy)phenyl]sulfanyl-1,3-thiazole-5-carboxylic acid (PubChem CID 123614846) has the molecular formula C11H6F3NO3S2 and a molecular weight of 321.30 g/mol. Its IUPAC name is 2-[4-(trifluoromethoxy)phenyl]sulfanyl-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[4-(trifluoromethoxy)phenyl]sulfanyl-1,3-thiazole-5-carboxylic acid
PubChem CID123614846
Molecular FormulaC11H6F3NO3S2
Molecular Weight321.30 g/mol
Exact Mass320.97
IUPAC Name2-[4-(trifluoromethoxy)phenyl]sulfanyl-1,3-thiazole-5-carboxylic acid
SMILESO=C(O)c1cnc(Sc2ccc(OC(F)(F)F)cc2)s1
InChIInChI=1S/C11H6F3NO3S2/c12-11(13,14)18-6-1-3-7(4-2-6)19-10-15-5-8(20-10)9(16)17/h1-5H,(H,16,17)
InChIKeyFANZMTBJZUNAOX-UHFFFAOYSA-N
XLogP3.89
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.30
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiazol_SC_A(3)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(trifluoromethoxy)phenyl]sulfanyl-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-[4-(trifluoromethoxy)phenyl]sulfanyl-1,3-thiazole-5-carboxylic acid (CID 123614846) is 2-[4-(trifluoromethoxy)phenyl]sulfanyl-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-[4-(trifluoromethoxy)phenyl]sulfanyl-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-[4-(trifluoromethoxy)phenyl]sulfanyl-1,3-thiazole-5-carboxylic acid is O=C(O)c1cnc(Sc2ccc(OC(F)(F)F)cc2)s1.
What is the InChIKey of 2-[4-(trifluoromethoxy)phenyl]sulfanyl-1,3-thiazole-5-carboxylic acid?
The InChIKey is FANZMTBJZUNAOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6F3NO3S2/c12-11(13,14)18-6-1-3-7(4-2-6)19-10-15-5-8(20-10)9(16)17/h1-5H,(H,16,17).
What are the key properties of 2-[4-(trifluoromethoxy)phenyl]sulfanyl-1,3-thiazole-5-carboxylic acid?
2-[4-(trifluoromethoxy)phenyl]sulfanyl-1,3-thiazole-5-carboxylic acid has a molecular weight of 321.30 g/mol, XLogP of 3.89, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(trifluoromethoxy)phenyl]sulfanyl-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 123614846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).