[2-(N-acetyl-2-methoxyanilino)-1,3-thiazol-4-yl]methyl 4-(5-chlorothiophen-2-yl)-4-oxobutanoate

C21H19ClN2O5S2 — CID 42983244

IUPAC[2-(N-acetyl-2-methoxyanilino)-1,3-thiazol-4-yl]methyl 4-(5-chlorothiophen-2-yl)-4-oxobutanoate
SMILESCOc1ccccc1N(C(C)=O)c1nc(COC(=O)CCC(=O)c2ccc(Cl)s2)cs1
InChIInChI=1S/C21H19ClN2O5S2/c1-13(25)24(15-5-3-4-6-17(15)28-2)21-23-14(12-30-21)11-29-20(27)10-7-16(26)18-8-9-19(22)31-18/h3-6,8-9,12H,7,10-11H2,1-2H3
InChIKeyJWFHBDQJHXXMRI-UHFFFAOYSA-N
MW478.98 g/mol
LogP5.26
Rot. Bonds9

About [2-(N-acetyl-2-methoxyanilino)-1,3-thiazol-4-yl]methyl 4-(5-chlorothiophen-2-yl)-4-oxobutanoate

[2-(N-acetyl-2-methoxyanilino)-1,3-thiazol-4-yl]methyl 4-(5-chlorothiophen-2-yl)-4-oxobutanoate (PubChem CID 42983244) has the molecular formula C21H19ClN2O5S2 and a molecular weight of 478.98 g/mol. Its IUPAC name is [2-(N-acetyl-2-methoxyanilino)-1,3-thiazol-4-yl]methyl 4-(5-chlorothiophen-2-yl)-4-oxobutanoate.

Molecular Properties

Compound Name[2-(N-acetyl-2-methoxyanilino)-1,3-thiazol-4-yl]methyl 4-(5-chlorothiophen-2-yl)-4-oxobutanoate
PubChem CID42983244
Molecular FormulaC21H19ClN2O5S2
Molecular Weight478.98 g/mol
Exact Mass478.04
IUPAC Name[2-(N-acetyl-2-methoxyanilino)-1,3-thiazol-4-yl]methyl 4-(5-chlorothiophen-2-yl)-4-oxobutanoate
SMILESCOc1ccccc1N(C(C)=O)c1nc(COC(=O)CCC(=O)c2ccc(Cl)s2)cs1
InChIInChI=1S/C21H19ClN2O5S2/c1-13(25)24(15-5-3-4-6-17(15)28-2)21-23-14(12-30-21)11-29-20(27)10-7-16(26)18-8-9-19(22)31-18/h3-6,8-9,12H,7,10-11H2,1-2H3
InChIKeyJWFHBDQJHXXMRI-UHFFFAOYSA-N
XLogP5.26
TPSA85.80 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.98
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

[2-(N-acetyl-2-methoxyanilino)-1,3-thiazol-4-yl]methyl pyridine-4-carboxylate
CID 7478091
(2-propyl-1,3-thiazol-4-yl)methyl 4-(5-chlorothiophen-2-yl)-4-oxobutanoate
CID 55570294
[2-(N-acetyl-2-methoxyanilino)-1,3-thiazol-4-yl]methyl 2-chloro-5-methylsulfonylbenzoate
CID 42983321
[2-(N-acetyl-2-methoxyanilino)-1,3-thiazol-4-yl]methyl 1-methylpyrrole-2-carboxylate
CID 7284487
[2-(N-acetyl-2-methoxyanilino)-1,3-thiazol-4-yl]methyl 4-fluoro-1-benzothiophene-2-carboxylate
CID 31660113
[2-(N-acetyl-2-methoxyanilino)-1,3-thiazol-4-yl]methyl 5-(2-chlorophenyl)furan-2-carboxylate
CID 43026778
[2-(N-acetyl-2-methoxyanilino)-1,3-thiazol-4-yl]methyl 2-acetamido-4,5-dimethoxybenzoate
CID 55311287
N-[4-[(4-acetylphenoxy)methyl]-1,3-thiazol-2-yl]-N-(2-methoxyphenyl)acetamide
CID 31980575
[2-(N-acetyl-2-methoxyanilino)-1,3-thiazol-4-yl]methyl 3,5-dimethyl-1,2-oxazole-4-carboxylate
CID 7548719
[2-(N-acetyl-2-methoxyanilino)-1,3-thiazol-4-yl]methyl 2-cyclopropyl-2-pyrrolidin-1-ylacetate
CID 75524646
[2-(N-acetyl-2-methoxyanilino)-1,3-thiazol-4-yl]methyl 3-fluoro-4-methylbenzoate
CID 9386935
[2-(N-acetyl-2-methoxyanilino)-1,3-thiazol-4-yl]methyl 1H-indole-3-carboxylate
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Frequently Asked Questions

What is the IUPAC name of [2-(N-acetyl-2-methoxyanilino)-1,3-thiazol-4-yl]methyl 4-(5-chlorothiophen-2-yl)-4-oxobutanoate?
The IUPAC name of [2-(N-acetyl-2-methoxyanilino)-1,3-thiazol-4-yl]methyl 4-(5-chlorothiophen-2-yl)-4-oxobutanoate (CID 42983244) is [2-(N-acetyl-2-methoxyanilino)-1,3-thiazol-4-yl]methyl 4-(5-chlorothiophen-2-yl)-4-oxobutanoate.
What is the SMILES notation for [2-(N-acetyl-2-methoxyanilino)-1,3-thiazol-4-yl]methyl 4-(5-chlorothiophen-2-yl)-4-oxobutanoate?
The canonical SMILES for [2-(N-acetyl-2-methoxyanilino)-1,3-thiazol-4-yl]methyl 4-(5-chlorothiophen-2-yl)-4-oxobutanoate is COc1ccccc1N(C(C)=O)c1nc(COC(=O)CCC(=O)c2ccc(Cl)s2)cs1.
What is the InChIKey of [2-(N-acetyl-2-methoxyanilino)-1,3-thiazol-4-yl]methyl 4-(5-chlorothiophen-2-yl)-4-oxobutanoate?
The InChIKey is JWFHBDQJHXXMRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN2O5S2/c1-13(25)24(15-5-3-4-6-17(15)28-2)21-23-14(12-30-21)11-29-20(27)10-7-16(26)18-8-9-19(22)31-18/h3-6,8-9,12H,7,10-11H2,1-2H3.
What are the key properties of [2-(N-acetyl-2-methoxyanilino)-1,3-thiazol-4-yl]methyl 4-(5-chlorothiophen-2-yl)-4-oxobutanoate?
[2-(N-acetyl-2-methoxyanilino)-1,3-thiazol-4-yl]methyl 4-(5-chlorothiophen-2-yl)-4-oxobutanoate has a molecular weight of 478.98 g/mol, XLogP of 5.26, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(N-acetyl-2-methoxyanilino)-1,3-thiazol-4-yl]methyl 4-(5-chlorothiophen-2-yl)-4-oxobutanoate is sourced from PubChem (CID 42983244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).