methyl 4-[2,5-dimethyl-3-[2-(1,3,4-thiadiazol-2-ylsulfanyl)acetyl]pyrrol-1-yl]benzoate

C18H17N3O3S2 — CID 2404492

IUPACmethyl 4-[2,5-dimethyl-3-[2-(1,3,4-thiadiazol-2-ylsulfanyl)acetyl]pyrrol-1-yl]benzoate
SMILESCOC(=O)c1ccc(-n2c(C)cc(C(=O)CSc3nncs3)c2C)cc1
InChIInChI=1S/C18H17N3O3S2/c1-11-8-15(16(22)9-25-18-20-19-10-26-18)12(2)21(11)14-6-4-13(5-7-14)17(23)24-3/h4-8,10H,9H2,1-3H3
InChIKeySWMVHVGXLULDBL-UHFFFAOYSA-N
MW387.49 g/mol
LogP3.71
Rot. Bonds6

About methyl 4-[2,5-dimethyl-3-[2-(1,3,4-thiadiazol-2-ylsulfanyl)acetyl]pyrrol-1-yl]benzoate

methyl 4-[2,5-dimethyl-3-[2-(1,3,4-thiadiazol-2-ylsulfanyl)acetyl]pyrrol-1-yl]benzoate (PubChem CID 2404492) has the molecular formula C18H17N3O3S2 and a molecular weight of 387.49 g/mol. Its IUPAC name is methyl 4-[2,5-dimethyl-3-[2-(1,3,4-thiadiazol-2-ylsulfanyl)acetyl]pyrrol-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[2,5-dimethyl-3-[2-(1,3,4-thiadiazol-2-ylsulfanyl)acetyl]pyrrol-1-yl]benzoate
PubChem CID2404492
Molecular FormulaC18H17N3O3S2
Molecular Weight387.49 g/mol
Exact Mass387.07
IUPAC Namemethyl 4-[2,5-dimethyl-3-[2-(1,3,4-thiadiazol-2-ylsulfanyl)acetyl]pyrrol-1-yl]benzoate
SMILESCOC(=O)c1ccc(-n2c(C)cc(C(=O)CSc3nncs3)c2C)cc1
InChIInChI=1S/C18H17N3O3S2/c1-11-8-15(16(22)9-25-18-20-19-10-26-18)12(2)21(11)14-6-4-13(5-7-14)17(23)24-3/h4-8,10H,9H2,1-3H3
InChIKeySWMVHVGXLULDBL-UHFFFAOYSA-N
XLogP3.71
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.49
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

Analyze methyl 4-[2,5-dimethyl-3-[2-(1,3,4-thiadiazol-2-ylsulfanyl)acetyl]pyrrol-1-yl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[2,5-Dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-(1,3,4-thiadiazol-2-ylsulfanyl)ethanone
CID 2532010
Methyl 4-[2,5-dimethyl-3-[2-[(3-methylphenyl)methylsulfanyl]acetyl]pyrrol-1-yl]benzoate
CID 73058454
Methyl 4-[3-[2-[4-[acetyl(methyl)amino]phenyl]sulfanylacetyl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 73058504
methyl 4-{2,5-dimethyl-3-[(4-oxo-2-thioxo-1,3-thiazolidin-5-ylidene)methyl]-1H-pyrrol-1-yl}benzoate
CID 1363016
methyl 4-(2,5-dimethyl-3-{(Z)-[4-oxo-3-(prop-2-en-1-yl)-2-thioxo-1,3-thiazolidin-5-ylidene]methyl}-1H-pyrrol-1-yl)benzoate
CID 1363571
Methyl 4-[3-[2-(4-fluorophenyl)sulfanylacetyl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 7224057
Methyl 4-[3-[2-(2-fluorophenyl)sulfanylacetyl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 7274864
Methyl 4-[3-[2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 16507982
ethyl 4-{2,5-dimethyl-3-[(4-oxo-2-thioxo-1,3-thiazolidin-5-ylidene)methyl]-1H-pyrrol-1-yl}benzoate
CID 1362343
methyl 4-{2,5-dimethyl-3-[(E)-(4-oxo-2-thioxo-1,3-thiazolidin-5-ylidene)methyl]-1H-pyrrol-1-yl}benzoate
CID 1363015
2-[(5-Phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone
CID 2080094
Methyl 4-[3-[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 2659456

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2,5-dimethyl-3-[2-(1,3,4-thiadiazol-2-ylsulfanyl)acetyl]pyrrol-1-yl]benzoate?
The IUPAC name of methyl 4-[2,5-dimethyl-3-[2-(1,3,4-thiadiazol-2-ylsulfanyl)acetyl]pyrrol-1-yl]benzoate (CID 2404492) is methyl 4-[2,5-dimethyl-3-[2-(1,3,4-thiadiazol-2-ylsulfanyl)acetyl]pyrrol-1-yl]benzoate.
What is the SMILES notation for methyl 4-[2,5-dimethyl-3-[2-(1,3,4-thiadiazol-2-ylsulfanyl)acetyl]pyrrol-1-yl]benzoate?
The canonical SMILES for methyl 4-[2,5-dimethyl-3-[2-(1,3,4-thiadiazol-2-ylsulfanyl)acetyl]pyrrol-1-yl]benzoate is COC(=O)c1ccc(-n2c(C)cc(C(=O)CSc3nncs3)c2C)cc1.
What is the InChIKey of methyl 4-[2,5-dimethyl-3-[2-(1,3,4-thiadiazol-2-ylsulfanyl)acetyl]pyrrol-1-yl]benzoate?
The InChIKey is SWMVHVGXLULDBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O3S2/c1-11-8-15(16(22)9-25-18-20-19-10-26-18)12(2)21(11)14-6-4-13(5-7-14)17(23)24-3/h4-8,10H,9H2,1-3H3.
What are the key properties of methyl 4-[2,5-dimethyl-3-[2-(1,3,4-thiadiazol-2-ylsulfanyl)acetyl]pyrrol-1-yl]benzoate?
methyl 4-[2,5-dimethyl-3-[2-(1,3,4-thiadiazol-2-ylsulfanyl)acetyl]pyrrol-1-yl]benzoate has a molecular weight of 387.49 g/mol, XLogP of 3.71, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2,5-dimethyl-3-[2-(1,3,4-thiadiazol-2-ylsulfanyl)acetyl]pyrrol-1-yl]benzoate is sourced from PubChem (CID 2404492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).