ethyl 5-acetyl-2-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]-4-methylthiophene-3-carboxylate

C19H18N2O4S3 — CID 2621002

IUPACethyl 5-acetyl-2-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]-4-methylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CSc2nc3ccccc3s2)sc(C(C)=O)c1C
InChIInChI=1S/C19H18N2O4S3/c1-4-25-18(24)15-10(2)16(11(3)22)28-17(15)21-14(23)9-26-19-20-12-7-5-6-8-13(12)27-19/h5-8H,4,9H2,1-3H3,(H,21,23)
InChIKeyNCEKMDWMBIOLRU-UHFFFAOYSA-N
MW434.56 g/mol
LogP4.78
Rot. Bonds7

About ethyl 5-acetyl-2-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]-4-methylthiophene-3-carboxylate

ethyl 5-acetyl-2-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]-4-methylthiophene-3-carboxylate (PubChem CID 2621002) has the molecular formula C19H18N2O4S3 and a molecular weight of 434.56 g/mol. Its IUPAC name is ethyl 5-acetyl-2-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]-4-methylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-acetyl-2-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]-4-methylthiophene-3-carboxylate
PubChem CID2621002
Molecular FormulaC19H18N2O4S3
Molecular Weight434.56 g/mol
Exact Mass434.04
IUPAC Nameethyl 5-acetyl-2-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]-4-methylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CSc2nc3ccccc3s2)sc(C(C)=O)c1C
InChIInChI=1S/C19H18N2O4S3/c1-4-25-18(24)15-10(2)16(11(3)22)28-17(15)21-14(23)9-26-19-20-12-7-5-6-8-13(12)27-19/h5-8H,4,9H2,1-3H3,(H,21,23)
InChIKeyNCEKMDWMBIOLRU-UHFFFAOYSA-N
XLogP4.78
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.56
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 5-acetyl-2-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]-4-methylthiophene-3-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

Methyl 2-(1,3-benzothiazole-2-carbonylamino)-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate
CID 4088395
5-Acetyl-2-[2-(3-cyano-4,6-dimethyl-pyridin-2-ylsulfanyl)-acetylamino]-4-methyl-thiophene-3-carboxylic acid ethyl ester
CID 656126
methyl 6-acetyl-2-(1,3-benzothiazole-2-carbonylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 5238376
LON-WEI-4d77710c-24
CID 29765985
Ethyl 2-(2-(benzo[d]thiazol-2-ylthio)acetamido)-4,5-dimethylthiophene-3-carboxylate
CID 1581961
Ethyl 5-acetyl-2-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]amino]-4-methylthiophene-3-carboxylate
CID 3379825
Methyl 3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-2-carboxylate
CID 49853346
Methyl 3-[(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)amino]thiophene-2-carboxylate
CID 17544704
Methyl 2-amino-5-(1,3-benzothiazol-2-ylcarbamoyl)-4-methylthiophene-3-carboxylate
CID 177371189
diethyl 2-(benzo[d]thiazole-6-carboxamido)-4,5-dihydrothieno[2,3-c]pyridine-3,6(7H)-dicarboxylate
CID 5203136
Ethyl 5-(benzo[d]thiazole-6-carboxamido)-3-methylthiophene-2-carboxylate
CID 5085041
Diethyl 5-{[(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino}-3-methyl-2,4-thiophenedicarboxylate
CID 1745957

Frequently Asked Questions

What is the IUPAC name of ethyl 5-acetyl-2-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]-4-methylthiophene-3-carboxylate?
The IUPAC name of ethyl 5-acetyl-2-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]-4-methylthiophene-3-carboxylate (CID 2621002) is ethyl 5-acetyl-2-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]-4-methylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 5-acetyl-2-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]-4-methylthiophene-3-carboxylate?
The canonical SMILES for ethyl 5-acetyl-2-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]-4-methylthiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)CSc2nc3ccccc3s2)sc(C(C)=O)c1C.
What is the InChIKey of ethyl 5-acetyl-2-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]-4-methylthiophene-3-carboxylate?
The InChIKey is NCEKMDWMBIOLRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O4S3/c1-4-25-18(24)15-10(2)16(11(3)22)28-17(15)21-14(23)9-26-19-20-12-7-5-6-8-13(12)27-19/h5-8H,4,9H2,1-3H3,(H,21,23).
What are the key properties of ethyl 5-acetyl-2-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]-4-methylthiophene-3-carboxylate?
ethyl 5-acetyl-2-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]-4-methylthiophene-3-carboxylate has a molecular weight of 434.56 g/mol, XLogP of 4.78, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-acetyl-2-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]-4-methylthiophene-3-carboxylate is sourced from PubChem (CID 2621002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).