4-(trifluoromethyl)-2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]sulfanyl]-1,3-thiazole-5-carboxylic acid

C8HF6N3O2S3 — CID 18707900

IUPAC4-(trifluoromethyl)-2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]sulfanyl]-1,3-thiazole-5-carboxylic acid
SMILESO=C(O)c1sc(Sc2nnc(C(F)(F)F)s2)nc1C(F)(F)F
InChIInChI=1S/C8HF6N3O2S3/c9-7(10,11)2-1(3(18)19)20-5(15-2)22-6-17-16-4(21-6)8(12,13)14/h(H,18,19)
InChIKeyZGXHXWPXHWMHLC-UHFFFAOYSA-N
MW381.30 g/mol
LogP3.88
Rot. Bonds3

About 4-(trifluoromethyl)-2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]sulfanyl]-1,3-thiazole-5-carboxylic acid

4-(trifluoromethyl)-2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]sulfanyl]-1,3-thiazole-5-carboxylic acid (PubChem CID 18707900) has the molecular formula C8HF6N3O2S3 and a molecular weight of 381.30 g/mol. Its IUPAC name is 4-(trifluoromethyl)-2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]sulfanyl]-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name4-(trifluoromethyl)-2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]sulfanyl]-1,3-thiazole-5-carboxylic acid
PubChem CID18707900
Molecular FormulaC8HF6N3O2S3
Molecular Weight381.30 g/mol
Exact Mass380.91
IUPAC Name4-(trifluoromethyl)-2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]sulfanyl]-1,3-thiazole-5-carboxylic acid
SMILESO=C(O)c1sc(Sc2nnc(C(F)(F)F)s2)nc1C(F)(F)F
InChIInChI=1S/C8HF6N3O2S3/c9-7(10,11)2-1(3(18)19)20-5(15-2)22-6-17-16-4(21-6)8(12,13)14/h(H,18,19)
InChIKeyZGXHXWPXHWMHLC-UHFFFAOYSA-N
XLogP3.88
TPSA75.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.30
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-(trifluoromethyl)-2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]sulfanyl]-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 4-(trifluoromethyl)-2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]sulfanyl]-1,3-thiazole-5-carboxylic acid (CID 18707900) is 4-(trifluoromethyl)-2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]sulfanyl]-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 4-(trifluoromethyl)-2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]sulfanyl]-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 4-(trifluoromethyl)-2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]sulfanyl]-1,3-thiazole-5-carboxylic acid is O=C(O)c1sc(Sc2nnc(C(F)(F)F)s2)nc1C(F)(F)F.
What is the InChIKey of 4-(trifluoromethyl)-2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]sulfanyl]-1,3-thiazole-5-carboxylic acid?
The InChIKey is ZGXHXWPXHWMHLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8HF6N3O2S3/c9-7(10,11)2-1(3(18)19)20-5(15-2)22-6-17-16-4(21-6)8(12,13)14/h(H,18,19).
What are the key properties of 4-(trifluoromethyl)-2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]sulfanyl]-1,3-thiazole-5-carboxylic acid?
4-(trifluoromethyl)-2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]sulfanyl]-1,3-thiazole-5-carboxylic acid has a molecular weight of 381.30 g/mol, XLogP of 3.88, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(trifluoromethyl)-2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]sulfanyl]-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 18707900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).