ethyl 2-[2-(4-chloro-2,5-dimethoxyanilino)-2-oxoethyl]sulfanyl-1H-imidazole-5-carboxylate

C16H18ClN3O5S — CID 163392537

IUPACethyl 2-[2-(4-chloro-2,5-dimethoxyanilino)-2-oxoethyl]sulfanyl-1H-imidazole-5-carboxylate
SMILESCCOC(=O)c1cnc(SCC(=O)Nc2cc(OC)c(Cl)cc2OC)[nH]1
InChIInChI=1S/C16H18ClN3O5S/c1-4-25-15(22)11-7-18-16(20-11)26-8-14(21)19-10-6-12(23-2)9(17)5-13(10)24-3/h5-7H,4,8H2,1-3H3,(H,18,20)(H,19,21)
InChIKeyZUUJIQOPAWZFJJ-UHFFFAOYSA-N
MW399.86 g/mol
LogP2.99
Rot. Bonds8

About ethyl 2-[2-(4-chloro-2,5-dimethoxyanilino)-2-oxoethyl]sulfanyl-1H-imidazole-5-carboxylate

ethyl 2-[2-(4-chloro-2,5-dimethoxyanilino)-2-oxoethyl]sulfanyl-1H-imidazole-5-carboxylate (PubChem CID 163392537) has the molecular formula C16H18ClN3O5S and a molecular weight of 399.86 g/mol. Its IUPAC name is ethyl 2-[2-(4-chloro-2,5-dimethoxyanilino)-2-oxoethyl]sulfanyl-1H-imidazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[2-(4-chloro-2,5-dimethoxyanilino)-2-oxoethyl]sulfanyl-1H-imidazole-5-carboxylate
PubChem CID163392537
Molecular FormulaC16H18ClN3O5S
Molecular Weight399.86 g/mol
Exact Mass399.07
IUPAC Nameethyl 2-[2-(4-chloro-2,5-dimethoxyanilino)-2-oxoethyl]sulfanyl-1H-imidazole-5-carboxylate
SMILESCCOC(=O)c1cnc(SCC(=O)Nc2cc(OC)c(Cl)cc2OC)[nH]1
InChIInChI=1S/C16H18ClN3O5S/c1-4-25-15(22)11-7-18-16(20-11)26-8-14(21)19-10-6-12(23-2)9(17)5-13(10)24-3/h5-7H,4,8H2,1-3H3,(H,18,20)(H,19,21)
InChIKeyZUUJIQOPAWZFJJ-UHFFFAOYSA-N
XLogP2.99
TPSA102.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.86
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-(4-chloro-2,5-dimethoxyphenyl)-2-[[4-ethyl-5-(5-methylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19717757
N-(4-chloro-2-methoxy-5-methylphenyl)-2-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanyl]acetamide
CID 135546879
ethyl 2-(4-chloro-2,5-dimethoxyanilino)-2-oxoacetate
CID 3311966
2-[2-[2-(4-chloro-2,5-dimethoxyanilino)-2-oxoethyl]sulfanyl-4-methyl-1,3-thiazol-5-yl]acetamide
CID 24589940
N-(4-chloro-2,5-dimethoxyphenyl)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 19727977
2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-N-(4-chloro-2-methoxy-5-methylphenyl)acetamide
CID 7225858
N-[2-(4-chloro-2,5-dimethoxyanilino)-2-oxoethyl]-3-methylbutanamide
CID 113001550
4-amino-N-(4-chloro-2,5-dimethoxyphenyl)-3-methoxybutanamide;hydrochloride
CID 120586930
N-(4-chloro-2,5-dimethoxyphenyl)-2-[[5-[1-(2,4-dimethylphenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17307748
N-(4-chloro-2,5-dimethoxyphenyl)-2-[[4-ethyl-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19632438
N-(4-chloro-2,5-dimethoxyphenyl)-2-[1-(2-methylphenyl)imidazol-2-yl]sulfanylacetamide
CID 41473059
5-amino-N-(4-chloro-2,5-dimethoxyphenyl)hexanamide
CID 82848785

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(4-chloro-2,5-dimethoxyanilino)-2-oxoethyl]sulfanyl-1H-imidazole-5-carboxylate?
The IUPAC name of ethyl 2-[2-(4-chloro-2,5-dimethoxyanilino)-2-oxoethyl]sulfanyl-1H-imidazole-5-carboxylate (CID 163392537) is ethyl 2-[2-(4-chloro-2,5-dimethoxyanilino)-2-oxoethyl]sulfanyl-1H-imidazole-5-carboxylate.
What is the SMILES notation for ethyl 2-[2-(4-chloro-2,5-dimethoxyanilino)-2-oxoethyl]sulfanyl-1H-imidazole-5-carboxylate?
The canonical SMILES for ethyl 2-[2-(4-chloro-2,5-dimethoxyanilino)-2-oxoethyl]sulfanyl-1H-imidazole-5-carboxylate is CCOC(=O)c1cnc(SCC(=O)Nc2cc(OC)c(Cl)cc2OC)[nH]1.
What is the InChIKey of ethyl 2-[2-(4-chloro-2,5-dimethoxyanilino)-2-oxoethyl]sulfanyl-1H-imidazole-5-carboxylate?
The InChIKey is ZUUJIQOPAWZFJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClN3O5S/c1-4-25-15(22)11-7-18-16(20-11)26-8-14(21)19-10-6-12(23-2)9(17)5-13(10)24-3/h5-7H,4,8H2,1-3H3,(H,18,20)(H,19,21).
What are the key properties of ethyl 2-[2-(4-chloro-2,5-dimethoxyanilino)-2-oxoethyl]sulfanyl-1H-imidazole-5-carboxylate?
ethyl 2-[2-(4-chloro-2,5-dimethoxyanilino)-2-oxoethyl]sulfanyl-1H-imidazole-5-carboxylate has a molecular weight of 399.86 g/mol, XLogP of 2.99, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(4-chloro-2,5-dimethoxyanilino)-2-oxoethyl]sulfanyl-1H-imidazole-5-carboxylate is sourced from PubChem (CID 163392537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).