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

C23H19ClN2O5S3 — CID 16874661

IUPACethyl 4-(1,3-benzothiazol-2-yl)-5-[[2-(4-chlorophenyl)sulfonylacetyl]amino]-3-methylthiophene-2-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)CS(=O)(=O)c2ccc(Cl)cc2)c(-c2nc3ccccc3s2)c1C
InChIInChI=1S/C23H19ClN2O5S3/c1-3-31-23(28)20-13(2)19(21-25-16-6-4-5-7-17(16)32-21)22(33-20)26-18(27)12-34(29,30)15-10-8-14(24)9-11-15/h4-11H,3,12H2,1-2H3,(H,26,27)
InChIKeyJVOSDSSHUNJKOV-UHFFFAOYSA-N
MW535.07 g/mol
LogP5.58
Rot. Bonds7

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

ethyl 4-(1,3-benzothiazol-2-yl)-5-[[2-(4-chlorophenyl)sulfonylacetyl]amino]-3-methylthiophene-2-carboxylate (PubChem CID 16874661) has the molecular formula C23H19ClN2O5S3 and a molecular weight of 535.07 g/mol. Its IUPAC name is ethyl 4-(1,3-benzothiazol-2-yl)-5-[[2-(4-chlorophenyl)sulfonylacetyl]amino]-3-methylthiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-(1,3-benzothiazol-2-yl)-5-[[2-(4-chlorophenyl)sulfonylacetyl]amino]-3-methylthiophene-2-carboxylate
PubChem CID16874661
Molecular FormulaC23H19ClN2O5S3
Molecular Weight535.07 g/mol
Exact Mass534.01
IUPAC Nameethyl 4-(1,3-benzothiazol-2-yl)-5-[[2-(4-chlorophenyl)sulfonylacetyl]amino]-3-methylthiophene-2-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)CS(=O)(=O)c2ccc(Cl)cc2)c(-c2nc3ccccc3s2)c1C
InChIInChI=1S/C23H19ClN2O5S3/c1-3-31-23(28)20-13(2)19(21-25-16-6-4-5-7-17(16)32-21)22(33-20)26-18(27)12-34(29,30)15-10-8-14(24)9-11-15/h4-11H,3,12H2,1-2H3,(H,26,27)
InChIKeyJVOSDSSHUNJKOV-UHFFFAOYSA-N
XLogP5.58
TPSA102.43 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.07
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Related Compounds

ethyl 4-(1,3-benzothiazol-2-yl)-5-[[2-(4-chlorophenyl)sulfanylacetyl]amino]-3-methylthiophene-2-carboxylate
CID 16874660
N-[3-(1,3-benzothiazol-2-yl)-4,5-dimethylthiophen-2-yl]-3-(4-chlorophenyl)sulfonylpropanamide
CID 18580121
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
N-[3-(1,3-benzothiazol-2-yl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(4-chlorophenyl)sulfonylacetamide
CID 43980620
ethyl 4-(1,3-benzothiazol-2-yl)-5-[[4-[(4-methoxyphenyl)sulfonylamino]benzoyl]amino]-3-methylthiophene-2-carboxylate
CID 121046273
ethyl 4-(1,3-benzothiazol-2-yl)-5-[[4-[butyl(ethyl)sulfamoyl]benzoyl]amino]-3-methylthiophene-2-carboxylate
CID 121046252
ethyl 3-(1,3-benzothiazol-2-yl)-2-[3-(4-chlorophenyl)sulfonylpropanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 44994765
ethyl 4-(1,3-benzothiazol-2-yl)-3-methyl-5-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]thiophene-2-carboxylate
CID 16874604
ethyl 5-[[3-(benzenesulfonamido)benzoyl]amino]-4-(1,3-benzothiazol-2-yl)-3-methylthiophene-2-carboxylate
CID 121046264
N-[3-(1,3-benzothiazol-2-yl)-6-benzyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-2-(4-chlorophenyl)sulfonylacetamide
CID 43980627
ethyl 2-[[2-(4-methylphenyl)sulfonylacetyl]amino]-1-benzothiophene-3-carboxylate
CID 7673266

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(1,3-benzothiazol-2-yl)-5-[[2-(4-chlorophenyl)sulfonylacetyl]amino]-3-methylthiophene-2-carboxylate?
The IUPAC name of ethyl 4-(1,3-benzothiazol-2-yl)-5-[[2-(4-chlorophenyl)sulfonylacetyl]amino]-3-methylthiophene-2-carboxylate (CID 16874661) is ethyl 4-(1,3-benzothiazol-2-yl)-5-[[2-(4-chlorophenyl)sulfonylacetyl]amino]-3-methylthiophene-2-carboxylate.
What is the SMILES notation for ethyl 4-(1,3-benzothiazol-2-yl)-5-[[2-(4-chlorophenyl)sulfonylacetyl]amino]-3-methylthiophene-2-carboxylate?
The canonical SMILES for ethyl 4-(1,3-benzothiazol-2-yl)-5-[[2-(4-chlorophenyl)sulfonylacetyl]amino]-3-methylthiophene-2-carboxylate is CCOC(=O)c1sc(NC(=O)CS(=O)(=O)c2ccc(Cl)cc2)c(-c2nc3ccccc3s2)c1C.
What is the InChIKey of ethyl 4-(1,3-benzothiazol-2-yl)-5-[[2-(4-chlorophenyl)sulfonylacetyl]amino]-3-methylthiophene-2-carboxylate?
The InChIKey is JVOSDSSHUNJKOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClN2O5S3/c1-3-31-23(28)20-13(2)19(21-25-16-6-4-5-7-17(16)32-21)22(33-20)26-18(27)12-34(29,30)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)sulfonylacetyl]amino]-3-methylthiophene-2-carboxylate?
ethyl 4-(1,3-benzothiazol-2-yl)-5-[[2-(4-chlorophenyl)sulfonylacetyl]amino]-3-methylthiophene-2-carboxylate has a molecular weight of 535.07 g/mol, XLogP of 5.58, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(1,3-benzothiazol-2-yl)-5-[[2-(4-chlorophenyl)sulfonylacetyl]amino]-3-methylthiophene-2-carboxylate is sourced from PubChem (CID 16874661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).