methyl 4-[[5-(3-thiophen-2-ylprop-2-enoylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoate

C18H15N3O3S3 — CID 4812454

IUPACmethyl 4-[[5-(3-thiophen-2-ylprop-2-enoylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoate
SMILESCOC(=O)c1ccc(CSc2nnc(NC(=O)C=Cc3cccs3)s2)cc1
InChIInChI=1S/C18H15N3O3S3/c1-24-16(23)13-6-4-12(5-7-13)11-26-18-21-20-17(27-18)19-15(22)9-8-14-3-2-10-25-14/h2-10H,11H2,1H3,(H,19,20,22)
InChIKeyUINBZKUNFXWGKS-UHFFFAOYSA-N
MW417.54 g/mol
LogP4.33
Rot. Bonds7

About methyl 4-[[5-(3-thiophen-2-ylprop-2-enoylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoate

methyl 4-[[5-(3-thiophen-2-ylprop-2-enoylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoate (PubChem CID 4812454) has the molecular formula C18H15N3O3S3 and a molecular weight of 417.54 g/mol. Its IUPAC name is methyl 4-[[5-(3-thiophen-2-ylprop-2-enoylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[5-(3-thiophen-2-ylprop-2-enoylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoate
PubChem CID4812454
Molecular FormulaC18H15N3O3S3
Molecular Weight417.54 g/mol
Exact Mass417.03
IUPAC Namemethyl 4-[[5-(3-thiophen-2-ylprop-2-enoylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoate
SMILESCOC(=O)c1ccc(CSc2nnc(NC(=O)C=Cc3cccs3)s2)cc1
InChIInChI=1S/C18H15N3O3S3/c1-24-16(23)13-6-4-12(5-7-13)11-26-18-21-20-17(27-18)19-15(22)9-8-14-3-2-10-25-14/h2-10H,11H2,1H3,(H,19,20,22)
InChIKeyUINBZKUNFXWGKS-UHFFFAOYSA-N
XLogP4.33
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.54
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

Analyze methyl 4-[[5-(3-thiophen-2-ylprop-2-enoylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoate with MolForge

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Launch Full Analysis

Related Compounds

methyl 4-[[5-[(4-methylbenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoate
CID 4812449
methyl 4-[[5-[3-[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]prop-2-enoylamino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoate
CID 3662218
methyl 4-[[5-(acetylcarbamothioylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoate
CID 2412832
methyl 4-[[5-[(3-methylthiophene-2-carbonyl)amino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoate
CID 7944051
methyl 4-[[5-[(5-methylthiophene-2-carbonyl)amino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoate
CID 4812447
methyl 4-[[5-[(3,4-dimethylbenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoate
CID 7944071
methyl 4-[[5-(cyclohexanecarbonylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoate
CID 4989089
N-phenyl-4-[[5-(3-phenylprop-2-enoylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzamide
CID 3997931
methyl 4-[[5-[[2-(3-methoxyphenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoate
CID 4810929
N-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-(4-methoxyphenyl)prop-2-enamide
CID 3312224
methyl 4-[[5-[(3-methoxy-1-methylpyrazole-4-carbonyl)amino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoate
CID 29270664
(E)-N-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-phenylprop-2-enamide
CID 6272121

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[5-(3-thiophen-2-ylprop-2-enoylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoate?
The IUPAC name of methyl 4-[[5-(3-thiophen-2-ylprop-2-enoylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoate (CID 4812454) is methyl 4-[[5-(3-thiophen-2-ylprop-2-enoylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoate.
What is the SMILES notation for methyl 4-[[5-(3-thiophen-2-ylprop-2-enoylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoate?
The canonical SMILES for methyl 4-[[5-(3-thiophen-2-ylprop-2-enoylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoate is COC(=O)c1ccc(CSc2nnc(NC(=O)C=Cc3cccs3)s2)cc1.
What is the InChIKey of methyl 4-[[5-(3-thiophen-2-ylprop-2-enoylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoate?
The InChIKey is UINBZKUNFXWGKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O3S3/c1-24-16(23)13-6-4-12(5-7-13)11-26-18-21-20-17(27-18)19-15(22)9-8-14-3-2-10-25-14/h2-10H,11H2,1H3,(H,19,20,22).
What are the key properties of methyl 4-[[5-(3-thiophen-2-ylprop-2-enoylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoate?
methyl 4-[[5-(3-thiophen-2-ylprop-2-enoylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoate has a molecular weight of 417.54 g/mol, XLogP of 4.33, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[5-(3-thiophen-2-ylprop-2-enoylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoate is sourced from PubChem (CID 4812454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).