ethyl 2-[[5-[(3-pyrrolidin-1-ylsulfonylbenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate

C17H20N4O5S3 — CID 2064372

IUPACethyl 2-[[5-[(3-pyrrolidin-1-ylsulfonylbenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
SMILESCCOC(=O)CSc1nnc(NC(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)s1
InChIInChI=1S/C17H20N4O5S3/c1-2-26-14(22)11-27-17-20-19-16(28-17)18-15(23)12-6-5-7-13(10-12)29(24,25)21-8-3-4-9-21/h5-7,10H,2-4,8-9,11H2,1H3,(H,18,19,23)
InChIKeyOOXCZOZTAGOHOH-UHFFFAOYSA-N
MW456.57 g/mol
LogP2.23
Rot. Bonds8

About ethyl 2-[[5-[(3-pyrrolidin-1-ylsulfonylbenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate

ethyl 2-[[5-[(3-pyrrolidin-1-ylsulfonylbenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate (PubChem CID 2064372) has the molecular formula C17H20N4O5S3 and a molecular weight of 456.57 g/mol. Its IUPAC name is ethyl 2-[[5-[(3-pyrrolidin-1-ylsulfonylbenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate.

Molecular Properties

Compound Nameethyl 2-[[5-[(3-pyrrolidin-1-ylsulfonylbenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
PubChem CID2064372
Molecular FormulaC17H20N4O5S3
Molecular Weight456.57 g/mol
Exact Mass456.06
IUPAC Nameethyl 2-[[5-[(3-pyrrolidin-1-ylsulfonylbenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
SMILESCCOC(=O)CSc1nnc(NC(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)s1
InChIInChI=1S/C17H20N4O5S3/c1-2-26-14(22)11-27-17-20-19-16(28-17)18-15(23)12-6-5-7-13(10-12)29(24,25)21-8-3-4-9-21/h5-7,10H,2-4,8-9,11H2,1H3,(H,18,19,23)
InChIKeyOOXCZOZTAGOHOH-UHFFFAOYSA-N
XLogP2.23
TPSA118.56 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.57
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze ethyl 2-[[5-[(3-pyrrolidin-1-ylsulfonylbenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate 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

3-(diethylsulfamoyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide
CID 1117931
Ethyl [(5-{[3-(1-azepanylsulfonyl)benzoyl]amino}-1,3,4-thiadiazol-2-yl)thio]acetate
CID 2975858
4-(N,N-dimethylsulfamoyl)-N-(5-(methylthio)-1,3,4-thiadiazol-2-yl)benzamide
CID 7095490
N-(5-(methylthio)-1,3,4-thiadiazol-2-yl)-4-(morpholinosulfonyl)benzamide
CID 16825040
N-(5-((2-amino-2-oxoethyl)thio)-1,3,4-thiadiazol-2-yl)-4-(morpholinosulfonyl)benzamide
CID 18561181
N-{5-[(carbamoylmethyl)sulfanyl]-1,3,4-thiadiazol-2-yl}-4-(piperidine-1-sulfonyl)benzamide
CID 24892358
4-(dipropylsulfamoyl)-N-(1,3,4-thiadiazol-2-yl)benzamide
CID 118706959
3-morpholin-4-ylsulfonyl-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)benzamide
CID 2110725
4-Methyl-3-(morpholine-4-sulfonyl)-N-[1,3,4]thiadiazol-2-yl-benzamide
CID 649841
3-(1-pyrrolidinylsulfonyl)-N-1,3,4-thiadiazol-2-ylbenzamide
CID 768189
3-(Piperidine-1-sulfonyl)-N-[1,3,4]thiadiazol-2-yl-benzamide
CID 1101754
N-(5-methyl(1,3,4-thiadiazol-2-yl))[3-(morpholin-4-ylsulfonyl)phenyl]carboxami de
CID 1117933

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[5-[(3-pyrrolidin-1-ylsulfonylbenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate?
The IUPAC name of ethyl 2-[[5-[(3-pyrrolidin-1-ylsulfonylbenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate (CID 2064372) is ethyl 2-[[5-[(3-pyrrolidin-1-ylsulfonylbenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate.
What is the SMILES notation for ethyl 2-[[5-[(3-pyrrolidin-1-ylsulfonylbenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate?
The canonical SMILES for ethyl 2-[[5-[(3-pyrrolidin-1-ylsulfonylbenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate is CCOC(=O)CSc1nnc(NC(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)s1.
What is the InChIKey of ethyl 2-[[5-[(3-pyrrolidin-1-ylsulfonylbenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate?
The InChIKey is OOXCZOZTAGOHOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O5S3/c1-2-26-14(22)11-27-17-20-19-16(28-17)18-15(23)12-6-5-7-13(10-12)29(24,25)21-8-3-4-9-21/h5-7,10H,2-4,8-9,11H2,1H3,(H,18,19,23).
What are the key properties of ethyl 2-[[5-[(3-pyrrolidin-1-ylsulfonylbenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate?
ethyl 2-[[5-[(3-pyrrolidin-1-ylsulfonylbenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate has a molecular weight of 456.57 g/mol, XLogP of 2.23, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[5-[(3-pyrrolidin-1-ylsulfonylbenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate is sourced from PubChem (CID 2064372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).