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

C9H6F3N3O3S3 — CID 56978523

IUPAC2-[1-hydroxy-2-(1,3,4-thiadiazol-2-yl)ethyl]sulfanyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid
SMILESO=C(O)c1sc(SC(O)Cc2nncs2)nc1C(F)(F)F
InChIInChI=1S/C9H6F3N3O3S3/c10-9(11,12)6-5(7(17)18)21-8(14-6)20-4(16)1-3-15-13-2-19-3/h2,4,16H,1H2,(H,17,18)
InChIKeyYECMXZQMPXEZQN-UHFFFAOYSA-N
MW357.36 g/mol
LogP2.36
Rot. Bonds5

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

2-[1-hydroxy-2-(1,3,4-thiadiazol-2-yl)ethyl]sulfanyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid (PubChem CID 56978523) has the molecular formula C9H6F3N3O3S3 and a molecular weight of 357.36 g/mol. Its IUPAC name is 2-[1-hydroxy-2-(1,3,4-thiadiazol-2-yl)ethyl]sulfanyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[1-hydroxy-2-(1,3,4-thiadiazol-2-yl)ethyl]sulfanyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid
PubChem CID56978523
Molecular FormulaC9H6F3N3O3S3
Molecular Weight357.36 g/mol
Exact Mass356.95
IUPAC Name2-[1-hydroxy-2-(1,3,4-thiadiazol-2-yl)ethyl]sulfanyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid
SMILESO=C(O)c1sc(SC(O)Cc2nncs2)nc1C(F)(F)F
InChIInChI=1S/C9H6F3N3O3S3/c10-9(11,12)6-5(7(17)18)21-8(14-6)20-4(16)1-3-15-13-2-19-3/h2,4,16H,1H2,(H,17,18)
InChIKeyYECMXZQMPXEZQN-UHFFFAOYSA-N
XLogP2.36
TPSA96.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.36
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-hydroxy-2-(1,3,4-thiadiazol-2-yl)ethyl]sulfanyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-[1-hydroxy-2-(1,3,4-thiadiazol-2-yl)ethyl]sulfanyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid (CID 56978523) is 2-[1-hydroxy-2-(1,3,4-thiadiazol-2-yl)ethyl]sulfanyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-[1-hydroxy-2-(1,3,4-thiadiazol-2-yl)ethyl]sulfanyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-[1-hydroxy-2-(1,3,4-thiadiazol-2-yl)ethyl]sulfanyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid is O=C(O)c1sc(SC(O)Cc2nncs2)nc1C(F)(F)F.
What is the InChIKey of 2-[1-hydroxy-2-(1,3,4-thiadiazol-2-yl)ethyl]sulfanyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid?
The InChIKey is YECMXZQMPXEZQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6F3N3O3S3/c10-9(11,12)6-5(7(17)18)21-8(14-6)20-4(16)1-3-15-13-2-19-3/h2,4,16H,1H2,(H,17,18).
What are the key properties of 2-[1-hydroxy-2-(1,3,4-thiadiazol-2-yl)ethyl]sulfanyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid?
2-[1-hydroxy-2-(1,3,4-thiadiazol-2-yl)ethyl]sulfanyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid has a molecular weight of 357.36 g/mol, XLogP of 2.36, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-hydroxy-2-(1,3,4-thiadiazol-2-yl)ethyl]sulfanyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 56978523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).