ethyl 3-[[5-[(4-chlorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfonylamino]-4-methylbenzoate

C19H17ClN4O5S2 — CID 100761239

IUPACethyl 3-[[5-[(4-chlorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfonylamino]-4-methylbenzoate
SMILESCCOC(=O)c1ccc(C)c(NS(=O)(=O)c2nnc(NC(=O)c3ccc(Cl)cc3)s2)c1
InChIInChI=1S/C19H17ClN4O5S2/c1-3-29-17(26)13-5-4-11(2)15(10-13)24-31(27,28)19-23-22-18(30-19)21-16(25)12-6-8-14(20)9-7-12/h4-10,24H,3H2,1-2H3,(H,21,22,25)
InChIKeyCSRDWSAEVOKAMI-UHFFFAOYSA-N
MW480.96 g/mol
LogP3.73
Rot. Bonds7

About ethyl 3-[[5-[(4-chlorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfonylamino]-4-methylbenzoate

ethyl 3-[[5-[(4-chlorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfonylamino]-4-methylbenzoate (PubChem CID 100761239) has the molecular formula C19H17ClN4O5S2 and a molecular weight of 480.96 g/mol. Its IUPAC name is ethyl 3-[[5-[(4-chlorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfonylamino]-4-methylbenzoate.

Molecular Properties

Compound Nameethyl 3-[[5-[(4-chlorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfonylamino]-4-methylbenzoate
PubChem CID100761239
Molecular FormulaC19H17ClN4O5S2
Molecular Weight480.96 g/mol
Exact Mass480.03
IUPAC Nameethyl 3-[[5-[(4-chlorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfonylamino]-4-methylbenzoate
SMILESCCOC(=O)c1ccc(C)c(NS(=O)(=O)c2nnc(NC(=O)c3ccc(Cl)cc3)s2)c1
InChIInChI=1S/C19H17ClN4O5S2/c1-3-29-17(26)13-5-4-11(2)15(10-13)24-31(27,28)19-23-22-18(30-19)21-16(25)12-6-8-14(20)9-7-12/h4-10,24H,3H2,1-2H3,(H,21,22,25)
InChIKeyCSRDWSAEVOKAMI-UHFFFAOYSA-N
XLogP3.73
TPSA127.35 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.96
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[[5-[(4-methylbenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfonylamino]benzoate
CID 100580938
ethyl 3-methyl-4-[[5-(propanoylamino)-1,3,4-thiadiazol-2-yl]sulfonylamino]benzoate
CID 100663733
3,4-dimethyl-N-[5-[(2-methylphenyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 22517472
4-chloro-N-[5-[1-(3,4-dimethylphenoxy)propan-2-ylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 133265247
N-[5-[2-(4-chlorophenyl)ethylsulfamoyl]-1,3,4-thiadiazol-2-yl]-4-methylbenzamide
CID 100541989
dimethyl 2-[[5-[(2-chlorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfonylamino]benzene-1,4-dicarboxylate
CID 100663798
4-chloro-N-[5-[1-(2-methylphenyl)propylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 133210239
4-chloro-N-[5-[1-(3,4-diethoxyphenyl)ethylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 133187232
4-chloro-N-[5-[(5-phenyl-1,3,4-thiadiazol-2-yl)sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 100645181
4-chloro-N-[5-[3-(3-methylphenyl)propylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 100760021
N-[5-[(3,5-dichlorophenyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 100559170
4-chloro-N-[5-[[(1R)-1-phenylpropyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 100648432

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[5-[(4-chlorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfonylamino]-4-methylbenzoate?
The IUPAC name of ethyl 3-[[5-[(4-chlorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfonylamino]-4-methylbenzoate (CID 100761239) is ethyl 3-[[5-[(4-chlorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfonylamino]-4-methylbenzoate.
What is the SMILES notation for ethyl 3-[[5-[(4-chlorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfonylamino]-4-methylbenzoate?
The canonical SMILES for ethyl 3-[[5-[(4-chlorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfonylamino]-4-methylbenzoate is CCOC(=O)c1ccc(C)c(NS(=O)(=O)c2nnc(NC(=O)c3ccc(Cl)cc3)s2)c1.
What is the InChIKey of ethyl 3-[[5-[(4-chlorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfonylamino]-4-methylbenzoate?
The InChIKey is CSRDWSAEVOKAMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN4O5S2/c1-3-29-17(26)13-5-4-11(2)15(10-13)24-31(27,28)19-23-22-18(30-19)21-16(25)12-6-8-14(20)9-7-12/h4-10,24H,3H2,1-2H3,(H,21,22,25).
What are the key properties of ethyl 3-[[5-[(4-chlorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfonylamino]-4-methylbenzoate?
ethyl 3-[[5-[(4-chlorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfonylamino]-4-methylbenzoate has a molecular weight of 480.96 g/mol, XLogP of 3.73, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[5-[(4-chlorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfonylamino]-4-methylbenzoate is sourced from PubChem (CID 100761239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).