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

C20H19N3O4S2 — CID 4810929

IUPACmethyl 4-[[5-[[2-(3-methoxyphenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoate
SMILESCOC(=O)c1ccc(CSc2nnc(NC(=O)Cc3cccc(OC)c3)s2)cc1
InChIInChI=1S/C20H19N3O4S2/c1-26-16-5-3-4-14(10-16)11-17(24)21-19-22-23-20(29-19)28-12-13-6-8-15(9-7-13)18(25)27-2/h3-10H,11-12H2,1-2H3,(H,21,22,24)
InChIKeyURQOFXMNQYYCKB-UHFFFAOYSA-N
MW429.52 g/mol
LogP3.81
Rot. Bonds8

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

methyl 4-[[5-[[2-(3-methoxyphenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoate (PubChem CID 4810929) has the molecular formula C20H19N3O4S2 and a molecular weight of 429.52 g/mol. Its IUPAC name is methyl 4-[[5-[[2-(3-methoxyphenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[5-[[2-(3-methoxyphenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoate
PubChem CID4810929
Molecular FormulaC20H19N3O4S2
Molecular Weight429.52 g/mol
Exact Mass429.08
IUPAC Namemethyl 4-[[5-[[2-(3-methoxyphenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoate
SMILESCOC(=O)c1ccc(CSc2nnc(NC(=O)Cc3cccc(OC)c3)s2)cc1
InChIInChI=1S/C20H19N3O4S2/c1-26-16-5-3-4-14(10-16)11-17(24)21-19-22-23-20(29-19)28-12-13-6-8-15(9-7-13)18(25)27-2/h3-10H,11-12H2,1-2H3,(H,21,22,24)
InChIKeyURQOFXMNQYYCKB-UHFFFAOYSA-N
XLogP3.81
TPSA90.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.52
LogP ≤ 53.81
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-[[2-(3-methoxyphenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoate with MolForge

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Related Compounds

2-(4-methoxyphenyl)-N-[5-[(3-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 19114727
methyl 4-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoate
CID 2617454
N-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-methoxybenzamide
CID 18864521
N-[5-[(4-bromophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-methoxybenzamide
CID 3591989
N-[5-[(4-tert-butylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-methoxybenzamide
CID 42805440
methyl 3-[(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)carbamoyl]benzoate
CID 55755780
methyl 4-[[5-[(4-methylbenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoate
CID 4812449
2-(5-acetyl-2-methoxyphenyl)-N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
CID 43024646
methyl 4-[[5-[(3,4-dimethylbenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoate
CID 7944071
methyl 4-[[5-[[2-[2-methyl-4-(4-methylphenyl)-1,3-thiazol-5-yl]acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoate
CID 2422036
N-[5-[(3-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-methoxybenzamide
CID 4081988
2-[3-(trifluoromethoxy)phenyl]-N-[5-[2-[[5-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]ethylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 163515762

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[5-[[2-(3-methoxyphenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoate?
The IUPAC name of methyl 4-[[5-[[2-(3-methoxyphenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoate (CID 4810929) is methyl 4-[[5-[[2-(3-methoxyphenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoate.
What is the SMILES notation for methyl 4-[[5-[[2-(3-methoxyphenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoate?
The canonical SMILES for methyl 4-[[5-[[2-(3-methoxyphenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoate is COC(=O)c1ccc(CSc2nnc(NC(=O)Cc3cccc(OC)c3)s2)cc1.
What is the InChIKey of methyl 4-[[5-[[2-(3-methoxyphenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoate?
The InChIKey is URQOFXMNQYYCKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O4S2/c1-26-16-5-3-4-14(10-16)11-17(24)21-19-22-23-20(29-19)28-12-13-6-8-15(9-7-13)18(25)27-2/h3-10H,11-12H2,1-2H3,(H,21,22,24).
What are the key properties of methyl 4-[[5-[[2-(3-methoxyphenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoate?
methyl 4-[[5-[[2-(3-methoxyphenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoate has a molecular weight of 429.52 g/mol, XLogP of 3.81, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[5-[[2-(3-methoxyphenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoate is sourced from PubChem (CID 4810929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).