3-(2-chlorophenyl)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-5-methyl-1,2-oxazole-4-carboxamide

C15H13ClN4O2S2 — CID 1221347

IUPAC3-(2-chlorophenyl)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-5-methyl-1,2-oxazole-4-carboxamide
SMILESCCSc1nnc(NC(=O)c2c(-c3ccccc3Cl)noc2C)s1
InChIInChI=1S/C15H13ClN4O2S2/c1-3-23-15-19-18-14(24-15)17-13(21)11-8(2)22-20-12(11)9-6-4-5-7-10(9)16/h4-7H,3H2,1-2H3,(H,17,18,21)
InChIKeyXWTFXNCYNFNPLU-UHFFFAOYSA-N
MW380.88 g/mol
LogP4.52
Rot. Bonds5

About 3-(2-chlorophenyl)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-5-methyl-1,2-oxazole-4-carboxamide

3-(2-chlorophenyl)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-5-methyl-1,2-oxazole-4-carboxamide (PubChem CID 1221347) has the molecular formula C15H13ClN4O2S2 and a molecular weight of 380.88 g/mol. Its IUPAC name is 3-(2-chlorophenyl)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-5-methyl-1,2-oxazole-4-carboxamide.

Molecular Properties

Compound Name3-(2-chlorophenyl)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-5-methyl-1,2-oxazole-4-carboxamide
PubChem CID1221347
Molecular FormulaC15H13ClN4O2S2
Molecular Weight380.88 g/mol
Exact Mass380.02
IUPAC Name3-(2-chlorophenyl)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-5-methyl-1,2-oxazole-4-carboxamide
SMILESCCSc1nnc(NC(=O)c2c(-c3ccccc3Cl)noc2C)s1
InChIInChI=1S/C15H13ClN4O2S2/c1-3-23-15-19-18-14(24-15)17-13(21)11-8(2)22-20-12(11)9-6-4-5-7-10(9)16/h4-7H,3H2,1-2H3,(H,17,18,21)
InChIKeyXWTFXNCYNFNPLU-UHFFFAOYSA-N
XLogP4.52
TPSA80.91 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.88
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2-chlorophenyl)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-5-methyl-1,2-oxazole-4-carboxamide?
The IUPAC name of 3-(2-chlorophenyl)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-5-methyl-1,2-oxazole-4-carboxamide (CID 1221347) is 3-(2-chlorophenyl)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-5-methyl-1,2-oxazole-4-carboxamide.
What is the SMILES notation for 3-(2-chlorophenyl)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-5-methyl-1,2-oxazole-4-carboxamide?
The canonical SMILES for 3-(2-chlorophenyl)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-5-methyl-1,2-oxazole-4-carboxamide is CCSc1nnc(NC(=O)c2c(-c3ccccc3Cl)noc2C)s1.
What is the InChIKey of 3-(2-chlorophenyl)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-5-methyl-1,2-oxazole-4-carboxamide?
The InChIKey is XWTFXNCYNFNPLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClN4O2S2/c1-3-23-15-19-18-14(24-15)17-13(21)11-8(2)22-20-12(11)9-6-4-5-7-10(9)16/h4-7H,3H2,1-2H3,(H,17,18,21).
What are the key properties of 3-(2-chlorophenyl)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-5-methyl-1,2-oxazole-4-carboxamide?
3-(2-chlorophenyl)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-5-methyl-1,2-oxazole-4-carboxamide has a molecular weight of 380.88 g/mol, XLogP of 4.52, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chlorophenyl)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-5-methyl-1,2-oxazole-4-carboxamide is sourced from PubChem (CID 1221347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).