ethyl 4-(1,3-benzothiazol-2-yl)-5-[[2-(4-chlorophenyl)sulfanylacetyl]amino]-3-methylthiophene-2-carboxylate

C23H19ClN2O3S3 — CID 16874660

IUPACethyl 4-(1,3-benzothiazol-2-yl)-5-[[2-(4-chlorophenyl)sulfanylacetyl]amino]-3-methylthiophene-2-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)CSc2ccc(Cl)cc2)c(-c2nc3ccccc3s2)c1C
InChIInChI=1S/C23H19ClN2O3S3/c1-3-29-23(28)20-13(2)19(21-25-16-6-4-5-7-17(16)31-21)22(32-20)26-18(27)12-30-15-10-8-14(24)9-11-15/h4-11H,3,12H2,1-2H3,(H,26,27)
InChIKeyFMWGWKXXNWLOIV-UHFFFAOYSA-N
MW503.07 g/mol
LogP6.89
Rot. Bonds7

About ethyl 4-(1,3-benzothiazol-2-yl)-5-[[2-(4-chlorophenyl)sulfanylacetyl]amino]-3-methylthiophene-2-carboxylate

ethyl 4-(1,3-benzothiazol-2-yl)-5-[[2-(4-chlorophenyl)sulfanylacetyl]amino]-3-methylthiophene-2-carboxylate (PubChem CID 16874660) has the molecular formula C23H19ClN2O3S3 and a molecular weight of 503.07 g/mol. Its IUPAC name is ethyl 4-(1,3-benzothiazol-2-yl)-5-[[2-(4-chlorophenyl)sulfanylacetyl]amino]-3-methylthiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-(1,3-benzothiazol-2-yl)-5-[[2-(4-chlorophenyl)sulfanylacetyl]amino]-3-methylthiophene-2-carboxylate
PubChem CID16874660
Molecular FormulaC23H19ClN2O3S3
Molecular Weight503.07 g/mol
Exact Mass502.02
IUPAC Nameethyl 4-(1,3-benzothiazol-2-yl)-5-[[2-(4-chlorophenyl)sulfanylacetyl]amino]-3-methylthiophene-2-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)CSc2ccc(Cl)cc2)c(-c2nc3ccccc3s2)c1C
InChIInChI=1S/C23H19ClN2O3S3/c1-3-29-23(28)20-13(2)19(21-25-16-6-4-5-7-17(16)31-21)22(32-20)26-18(27)12-30-15-10-8-14(24)9-11-15/h4-11H,3,12H2,1-2H3,(H,26,27)
InChIKeyFMWGWKXXNWLOIV-UHFFFAOYSA-N
XLogP6.89
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.07
LogP ≤ 56.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 4-(1,3-benzothiazol-2-yl)-5-[[2-(4-chlorophenyl)sulfanylacetyl]amino]-3-methylthiophene-2-carboxylate 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

ethyl 4-(1,3-benzothiazol-2-yl)-5-[[2-(4-chlorophenyl)sulfonylacetyl]amino]-3-methylthiophene-2-carboxylate
CID 16874661
N-[3-(1,3-benzothiazol-2-yl)-4,5-dimethylthiophen-2-yl]-2-phenylsulfanylacetamide
CID 16874537
ethyl 4-(1,3-benzothiazol-2-yl)-5-[[2-(2,5-dioxopyrrolidin-1-yl)acetyl]amino]-3-methylthiophene-2-carboxylate
CID 16874633
ethyl 4-(1,3-benzothiazol-2-yl)-5-[(4-methoxycarbonylbenzoyl)amino]-3-methylthiophene-2-carboxylate
CID 16874609
ethyl 4-(1,3-benzothiazol-2-yl)-3-methyl-5-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]thiophene-2-carboxylate
CID 16874604
ethyl 2-[[2-(4-chlorophenyl)sulfanylacetyl]amino]-1-benzothiophene-3-carboxylate
CID 8699840
N-[6-acetyl-3-(1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-2-(4-chlorophenyl)sulfanylacetamide
CID 41151935
N-[3-(1,3-benzothiazol-2-yl)thiophen-2-yl]-2-(4-methoxyphenyl)sulfanylacetamide
CID 44949831
N-[3-(1,3-benzothiazol-2-yl)-4,5-dimethylthiophen-2-yl]-3-(4-chlorophenyl)sulfonylpropanamide
CID 18580121
N-[3-(1,3-benzothiazol-2-yl)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-2-(4-methoxyphenyl)sulfanylacetamide;hydrochloride
CID 44994505
ethyl 4-(1,3-benzothiazol-2-yl)-5-[[4-[(4-methoxyphenyl)sulfonylamino]benzoyl]amino]-3-methylthiophene-2-carboxylate
CID 121046273
ethyl 5-[[3-(benzenesulfonamido)benzoyl]amino]-4-(1,3-benzothiazol-2-yl)-3-methylthiophene-2-carboxylate
CID 121046264

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(1,3-benzothiazol-2-yl)-5-[[2-(4-chlorophenyl)sulfanylacetyl]amino]-3-methylthiophene-2-carboxylate?
The IUPAC name of ethyl 4-(1,3-benzothiazol-2-yl)-5-[[2-(4-chlorophenyl)sulfanylacetyl]amino]-3-methylthiophene-2-carboxylate (CID 16874660) is ethyl 4-(1,3-benzothiazol-2-yl)-5-[[2-(4-chlorophenyl)sulfanylacetyl]amino]-3-methylthiophene-2-carboxylate.
What is the SMILES notation for ethyl 4-(1,3-benzothiazol-2-yl)-5-[[2-(4-chlorophenyl)sulfanylacetyl]amino]-3-methylthiophene-2-carboxylate?
The canonical SMILES for ethyl 4-(1,3-benzothiazol-2-yl)-5-[[2-(4-chlorophenyl)sulfanylacetyl]amino]-3-methylthiophene-2-carboxylate is CCOC(=O)c1sc(NC(=O)CSc2ccc(Cl)cc2)c(-c2nc3ccccc3s2)c1C.
What is the InChIKey of ethyl 4-(1,3-benzothiazol-2-yl)-5-[[2-(4-chlorophenyl)sulfanylacetyl]amino]-3-methylthiophene-2-carboxylate?
The InChIKey is FMWGWKXXNWLOIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClN2O3S3/c1-3-29-23(28)20-13(2)19(21-25-16-6-4-5-7-17(16)31-21)22(32-20)26-18(27)12-30-15-10-8-14(24)9-11-15/h4-11H,3,12H2,1-2H3,(H,26,27).
What are the key properties of ethyl 4-(1,3-benzothiazol-2-yl)-5-[[2-(4-chlorophenyl)sulfanylacetyl]amino]-3-methylthiophene-2-carboxylate?
ethyl 4-(1,3-benzothiazol-2-yl)-5-[[2-(4-chlorophenyl)sulfanylacetyl]amino]-3-methylthiophene-2-carboxylate has a molecular weight of 503.07 g/mol, XLogP of 6.89, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(1,3-benzothiazol-2-yl)-5-[[2-(4-chlorophenyl)sulfanylacetyl]amino]-3-methylthiophene-2-carboxylate is sourced from PubChem (CID 16874660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).