methyl 4-[[5-[(5-methylthiophene-2-carbonyl)amino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoate

C17H15N3O3S3 — CID 4812447

IUPACmethyl 4-[[5-[(5-methylthiophene-2-carbonyl)amino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoate
SMILESCOC(=O)c1ccc(CSc2nnc(NC(=O)c3ccc(C)s3)s2)cc1
InChIInChI=1S/C17H15N3O3S3/c1-10-3-8-13(25-10)14(21)18-16-19-20-17(26-16)24-9-11-4-6-12(7-5-11)15(22)23-2/h3-8H,9H2,1-2H3,(H,18,19,21)
InChIKeyZZWVYTAJIHIMRG-UHFFFAOYSA-N
MW405.53 g/mol
LogP4.24
Rot. Bonds6

About methyl 4-[[5-[(5-methylthiophene-2-carbonyl)amino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoate

methyl 4-[[5-[(5-methylthiophene-2-carbonyl)amino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoate (PubChem CID 4812447) has the molecular formula C17H15N3O3S3 and a molecular weight of 405.53 g/mol. Its IUPAC name is methyl 4-[[5-[(5-methylthiophene-2-carbonyl)amino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[5-[(5-methylthiophene-2-carbonyl)amino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoate
PubChem CID4812447
Molecular FormulaC17H15N3O3S3
Molecular Weight405.53 g/mol
Exact Mass405.03
IUPAC Namemethyl 4-[[5-[(5-methylthiophene-2-carbonyl)amino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoate
SMILESCOC(=O)c1ccc(CSc2nnc(NC(=O)c3ccc(C)s3)s2)cc1
InChIInChI=1S/C17H15N3O3S3/c1-10-3-8-13(25-10)14(21)18-16-19-20-17(26-16)24-9-11-4-6-12(7-5-11)15(22)23-2/h3-8H,9H2,1-2H3,(H,18,19,21)
InChIKeyZZWVYTAJIHIMRG-UHFFFAOYSA-N
XLogP4.24
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.53
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl 4-[[5-[(5-methylthiophene-2-carbonyl)amino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoate with MolForge

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Related Compounds

methyl 4-[[5-[(4-methylbenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoate
CID 4812449
methyl 4-[[5-[(3,4-dimethylbenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoate
CID 7944071
methyl 4-[[5-[(3-methylthiophene-2-carbonyl)amino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoate
CID 7944051
methyl 4-[[5-(acetylcarbamothioylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoate
CID 2412832
methyl 4-[[5-[(3-methoxy-1-methylpyrazole-4-carbonyl)amino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoate
CID 29270664
methyl 4-[[5-(quinoline-2-carbonylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoate
CID 4816251
methyl 4-[[5-[(2-methylsulfanylpyridine-3-carbonyl)amino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoate
CID 4812455
methyl 4-[[5-(cyclohexanecarbonylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoate
CID 4989089
methyl 4-[[5-[(5-phenyl-1,2-oxazole-3-carbonyl)amino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoate
CID 121030331
methyl 3-[(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)carbamoyl]benzoate
CID 55755780
methyl 4-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoate
CID 2617454
methyl 4-[[5-[[(2S)-oxolane-2-carbonyl]amino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoate
CID 2120394

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[5-[(5-methylthiophene-2-carbonyl)amino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoate?
The IUPAC name of methyl 4-[[5-[(5-methylthiophene-2-carbonyl)amino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoate (CID 4812447) is methyl 4-[[5-[(5-methylthiophene-2-carbonyl)amino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoate.
What is the SMILES notation for methyl 4-[[5-[(5-methylthiophene-2-carbonyl)amino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoate?
The canonical SMILES for methyl 4-[[5-[(5-methylthiophene-2-carbonyl)amino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoate is COC(=O)c1ccc(CSc2nnc(NC(=O)c3ccc(C)s3)s2)cc1.
What is the InChIKey of methyl 4-[[5-[(5-methylthiophene-2-carbonyl)amino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoate?
The InChIKey is ZZWVYTAJIHIMRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O3S3/c1-10-3-8-13(25-10)14(21)18-16-19-20-17(26-16)24-9-11-4-6-12(7-5-11)15(22)23-2/h3-8H,9H2,1-2H3,(H,18,19,21).
What are the key properties of methyl 4-[[5-[(5-methylthiophene-2-carbonyl)amino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoate?
methyl 4-[[5-[(5-methylthiophene-2-carbonyl)amino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoate has a molecular weight of 405.53 g/mol, XLogP of 4.24, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[5-[(5-methylthiophene-2-carbonyl)amino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoate is sourced from PubChem (CID 4812447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).