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

C22H18N2O3S3 — CID 2816849

IUPACethyl 2-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]-5-phenylthiophene-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)CSc1nc2ccccc2s1
InChIInChI=1S/C22H18N2O3S3/c1-2-27-21(26)15-12-18(14-8-4-3-5-9-14)29-20(15)24-19(25)13-28-22-23-16-10-6-7-11-17(16)30-22/h3-12H,2,13H2,1H3,(H,24,25)
InChIKeyWNZCGCUKFJSRQY-UHFFFAOYSA-N
MW454.60 g/mol
LogP5.93
Rot. Bonds7

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

ethyl 2-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]-5-phenylthiophene-3-carboxylate (PubChem CID 2816849) has the molecular formula C22H18N2O3S3 and a molecular weight of 454.60 g/mol. Its IUPAC name is ethyl 2-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]-5-phenylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]-5-phenylthiophene-3-carboxylate
PubChem CID2816849
Molecular FormulaC22H18N2O3S3
Molecular Weight454.60 g/mol
Exact Mass454.05
IUPAC Nameethyl 2-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]-5-phenylthiophene-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)CSc1nc2ccccc2s1
InChIInChI=1S/C22H18N2O3S3/c1-2-27-21(26)15-12-18(14-8-4-3-5-9-14)29-20(15)24-19(25)13-28-22-23-16-10-6-7-11-17(16)30-22/h3-12H,2,13H2,1H3,(H,24,25)
InChIKeyWNZCGCUKFJSRQY-UHFFFAOYSA-N
XLogP5.93
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.60
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 2-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]-5-phenylthiophene-3-carboxylate with MolForge

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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
4-[[(2-Methyl-1,3-benzothiazol-6-yl)-oxomethyl]amino]benzoic acid methyl ester
CID 900716
3-[[2-(1,3-Benzothiazol-2-ylsulfanyl)acetyl]amino]-4-methylbenzoic acid
CID 2987937
2-[[3-(1,3-Benzothiazol-2-yl)-4-methylthiophen-2-yl]carbamoyl]benzoic acid
CID 2811898
Methyl 2-[[2-[5-(4-methylphenyl)-2-phenyl-1,3-thiazol-4-yl]acetyl]amino]benzoate
CID 2095034
[2-(2,6-Diethylanilino)-2-oxoethyl] 2-(1,3-benzothiazol-2-yl)benzoate
CID 2385257
Ethyl 5-acetyl-2-{[(1,3-benzothiazol-2-ylthio)acetyl]amino}-4-methyl-3-thiophenecarboxylate
CID 2621002
Methyl 4-(((2-(methylthio)benzo[d]thiazol-6-yl)carbamothioyl)carbamoyl)benzoate
CID 4049580
Ethyl 2-[2-(1H-indol-3-ylsulfanyl)acetamido]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4095436
Ethyl 2-methyl-1-{2-[(4-methyl-1,3-benzothiazol-2-YL)carbamoyl]ethyl}-5-phenyl-1H-pyrrole-3-carboxylate
CID 4520917
[2-(2,3-Dimethylanilino)-2-oxoethyl] 2-(1,3-benzothiazol-2-yl)benzoate
CID 5056165
(E)-methyl 4-(2-(benzo[d]thiazol-2-yl)-2-cyanovinyl)benzoate
CID 5734118

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]-5-phenylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]-5-phenylthiophene-3-carboxylate (CID 2816849) is ethyl 2-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]-5-phenylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]-5-phenylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]-5-phenylthiophene-3-carboxylate is CCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)CSc1nc2ccccc2s1.
What is the InChIKey of ethyl 2-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]-5-phenylthiophene-3-carboxylate?
The InChIKey is WNZCGCUKFJSRQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N2O3S3/c1-2-27-21(26)15-12-18(14-8-4-3-5-9-14)29-20(15)24-19(25)13-28-22-23-16-10-6-7-11-17(16)30-22/h3-12H,2,13H2,1H3,(H,24,25).
What are the key properties of ethyl 2-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]-5-phenylthiophene-3-carboxylate?
ethyl 2-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]-5-phenylthiophene-3-carboxylate has a molecular weight of 454.60 g/mol, XLogP of 5.93, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]-5-phenylthiophene-3-carboxylate is sourced from PubChem (CID 2816849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).