N-[5-[(3-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]furan-2-carboxamide

C15H13N3O2S2 — CID 1242827

IUPACN-[5-[(3-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]furan-2-carboxamide
SMILESCc1cccc(CSc2nnc(NC(=O)c3ccco3)s2)c1
InChIInChI=1S/C15H13N3O2S2/c1-10-4-2-5-11(8-10)9-21-15-18-17-14(22-15)16-13(19)12-6-3-7-20-12/h2-8H,9H2,1H3,(H,16,17,19)
InChIKeyFTHNEZSSEZLPJG-UHFFFAOYSA-N
MW331.42 g/mol
LogP3.98
Rot. Bonds5

About N-[5-[(3-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]furan-2-carboxamide

N-[5-[(3-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]furan-2-carboxamide (PubChem CID 1242827) has the molecular formula C15H13N3O2S2 and a molecular weight of 331.42 g/mol. Its IUPAC name is N-[5-[(3-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[5-[(3-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]furan-2-carboxamide
PubChem CID1242827
Molecular FormulaC15H13N3O2S2
Molecular Weight331.42 g/mol
Exact Mass331.04
IUPAC NameN-[5-[(3-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]furan-2-carboxamide
SMILESCc1cccc(CSc2nnc(NC(=O)c3ccco3)s2)c1
InChIInChI=1S/C15H13N3O2S2/c1-10-4-2-5-11(8-10)9-21-15-18-17-14(22-15)16-13(19)12-6-3-7-20-12/h2-8H,9H2,1H3,(H,16,17,19)
InChIKeyFTHNEZSSEZLPJG-UHFFFAOYSA-N
XLogP3.98
TPSA68.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[5-[(E)-2-phenylethenyl]-1,3,4-thiadiazol-2-yl]furan-2-carboxamide
CID 5336169
N-[5-[(E)-2-(4-methoxyphenyl)ethenyl]-1,3,4-thiadiazol-2-yl]furan-2-carboxamide
CID 5930483
N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)furan-2-carboxamide
CID 836941
N-(5-((2,4-dimethylphenoxy)methyl)-1,3,4-thiadiazol-2-yl)furan-2-carboxamide
CID 659708
N-(5-(p-tolyl)-1,3,4-thiadiazol-2-yl)furan-2-carboxamide
CID 695191
N-[5-(2,2-dimethylpropyl)-1,3,4-thiadiazol-2-yl]furan-2-carboxamide
CID 795340
N-[5-(1-propylbutyl)-1,3,4-thiadiazol-2-yl]-2-furamide
CID 976184
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-(4-fluorophenyl)furan-2-carboxamide
CID 1250258
4,5-dimethyl-N-1,3,4-thiadiazol-2-yl-2-furamide
CID 2991856
Ethyl 2-((5-(furan-2-carboxamido)-1,3,4-thiadiazol-2-yl)thio)acetate
CID 3570554
N-(5-((3-fluorobenzyl)thio)-1,3,4-thiadiazol-2-yl)furan-2-carboxamide
CID 5147688
N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]furan-2-carboxamide
CID 8414062

Frequently Asked Questions

What is the IUPAC name of N-[5-[(3-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]furan-2-carboxamide?
The IUPAC name of N-[5-[(3-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]furan-2-carboxamide (CID 1242827) is N-[5-[(3-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]furan-2-carboxamide.
What is the SMILES notation for N-[5-[(3-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]furan-2-carboxamide?
The canonical SMILES for N-[5-[(3-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]furan-2-carboxamide is Cc1cccc(CSc2nnc(NC(=O)c3ccco3)s2)c1.
What is the InChIKey of N-[5-[(3-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]furan-2-carboxamide?
The InChIKey is FTHNEZSSEZLPJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O2S2/c1-10-4-2-5-11(8-10)9-21-15-18-17-14(22-15)16-13(19)12-6-3-7-20-12/h2-8H,9H2,1H3,(H,16,17,19).
What are the key properties of N-[5-[(3-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]furan-2-carboxamide?
N-[5-[(3-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]furan-2-carboxamide has a molecular weight of 331.42 g/mol, XLogP of 3.98, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(3-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]furan-2-carboxamide is sourced from PubChem (CID 1242827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).