N-(5-benzylsulfanyl-1,2,4-thiadiazol-3-yl)-5-methyl-1,2-oxazole-4-carboxamide;formic acid

C15H14N4O4S2 — CID 155972549

IUPACN-(5-benzylsulfanyl-1,2,4-thiadiazol-3-yl)-5-methyl-1,2-oxazole-4-carboxamide;formic acid
SMILESCc1oncc1C(=O)Nc1nsc(SCc2ccccc2)n1.O=CO
InChIInChI=1S/C14H12N4O2S2.CH2O2/c1-9-11(7-15-20-9)12(19)16-13-17-14(22-18-13)21-8-10-5-3-2-4-6-10;2-1-3/h2-7H,8H2,1H3,(H,16,18,19);1H,(H,2,3)
InChIKeyVNPSEWNVOCEZNU-UHFFFAOYSA-N
MW378.44 g/mol
LogP3.08
Rot. Bonds5

About N-(5-benzylsulfanyl-1,2,4-thiadiazol-3-yl)-5-methyl-1,2-oxazole-4-carboxamide;formic acid

N-(5-benzylsulfanyl-1,2,4-thiadiazol-3-yl)-5-methyl-1,2-oxazole-4-carboxamide;formic acid (PubChem CID 155972549) has the molecular formula C15H14N4O4S2 and a molecular weight of 378.44 g/mol. Its IUPAC name is N-(5-benzylsulfanyl-1,2,4-thiadiazol-3-yl)-5-methyl-1,2-oxazole-4-carboxamide;formic acid.

Molecular Properties

Compound NameN-(5-benzylsulfanyl-1,2,4-thiadiazol-3-yl)-5-methyl-1,2-oxazole-4-carboxamide;formic acid
PubChem CID155972549
Molecular FormulaC15H14N4O4S2
Molecular Weight378.44 g/mol
Exact Mass378.05
IUPAC NameN-(5-benzylsulfanyl-1,2,4-thiadiazol-3-yl)-5-methyl-1,2-oxazole-4-carboxamide;formic acid
SMILESCc1oncc1C(=O)Nc1nsc(SCc2ccccc2)n1.O=CO
InChIInChI=1S/C14H12N4O2S2.CH2O2/c1-9-11(7-15-20-9)12(19)16-13-17-14(22-18-13)21-8-10-5-3-2-4-6-10;2-1-3/h2-7H,8H2,1H3,(H,16,18,19);1H,(H,2,3)
InChIKeyVNPSEWNVOCEZNU-UHFFFAOYSA-N
XLogP3.08
TPSA118.21 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.44
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

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N-(4-hydroxyphenyl)-5-methyl-1,2-oxazole-4-carboxamide
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5-methyl-N-(4-methyl-1,3-thiazol-2-yl)-1,2-oxazole-4-carboxamide
CID 19439782
5-methyl-N-(2-phenoxyphenyl)-1,2-oxazole-4-carboxamide
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CID 71393848

Frequently Asked Questions

What is the IUPAC name of N-(5-benzylsulfanyl-1,2,4-thiadiazol-3-yl)-5-methyl-1,2-oxazole-4-carboxamide;formic acid?
The IUPAC name of N-(5-benzylsulfanyl-1,2,4-thiadiazol-3-yl)-5-methyl-1,2-oxazole-4-carboxamide;formic acid (CID 155972549) is N-(5-benzylsulfanyl-1,2,4-thiadiazol-3-yl)-5-methyl-1,2-oxazole-4-carboxamide;formic acid.
What is the SMILES notation for N-(5-benzylsulfanyl-1,2,4-thiadiazol-3-yl)-5-methyl-1,2-oxazole-4-carboxamide;formic acid?
The canonical SMILES for N-(5-benzylsulfanyl-1,2,4-thiadiazol-3-yl)-5-methyl-1,2-oxazole-4-carboxamide;formic acid is Cc1oncc1C(=O)Nc1nsc(SCc2ccccc2)n1.O=CO.
What is the InChIKey of N-(5-benzylsulfanyl-1,2,4-thiadiazol-3-yl)-5-methyl-1,2-oxazole-4-carboxamide;formic acid?
The InChIKey is VNPSEWNVOCEZNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N4O2S2.CH2O2/c1-9-11(7-15-20-9)12(19)16-13-17-14(22-18-13)21-8-10-5-3-2-4-6-10;2-1-3/h2-7H,8H2,1H3,(H,16,18,19);1H,(H,2,3).
What are the key properties of N-(5-benzylsulfanyl-1,2,4-thiadiazol-3-yl)-5-methyl-1,2-oxazole-4-carboxamide;formic acid?
N-(5-benzylsulfanyl-1,2,4-thiadiazol-3-yl)-5-methyl-1,2-oxazole-4-carboxamide;formic acid has a molecular weight of 378.44 g/mol, XLogP of 3.08, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-benzylsulfanyl-1,2,4-thiadiazol-3-yl)-5-methyl-1,2-oxazole-4-carboxamide;formic acid is sourced from PubChem (CID 155972549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).