[2-oxo-2-(4-propoxycarbonylanilino)ethyl] 2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate

C24H24N2O5S2 — CID 16612699

IUPAC[2-oxo-2-(4-propoxycarbonylanilino)ethyl] 2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate
SMILESCCCOC(=O)c1ccc(NC(=O)COC(=O)c2ccccc2SCc2csc(C)n2)cc1
InChIInChI=1S/C24H24N2O5S2/c1-3-12-30-23(28)17-8-10-18(11-9-17)26-22(27)13-31-24(29)20-6-4-5-7-21(20)33-15-19-14-32-16(2)25-19/h4-11,14H,3,12-13,15H2,1-2H3,(H,26,27)
InChIKeyVSWFTWZICLCGJU-UHFFFAOYSA-N
MW484.60 g/mol
LogP5.11
Rot. Bonds10

About [2-oxo-2-(4-propoxycarbonylanilino)ethyl] 2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate

[2-oxo-2-(4-propoxycarbonylanilino)ethyl] 2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate (PubChem CID 16612699) has the molecular formula C24H24N2O5S2 and a molecular weight of 484.60 g/mol. Its IUPAC name is [2-oxo-2-(4-propoxycarbonylanilino)ethyl] 2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate.

Molecular Properties

Compound Name[2-oxo-2-(4-propoxycarbonylanilino)ethyl] 2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate
PubChem CID16612699
Molecular FormulaC24H24N2O5S2
Molecular Weight484.60 g/mol
Exact Mass484.11
IUPAC Name[2-oxo-2-(4-propoxycarbonylanilino)ethyl] 2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate
SMILESCCCOC(=O)c1ccc(NC(=O)COC(=O)c2ccccc2SCc2csc(C)n2)cc1
InChIInChI=1S/C24H24N2O5S2/c1-3-12-30-23(28)17-8-10-18(11-9-17)26-22(27)13-31-24(29)20-6-4-5-7-21(20)33-15-19-14-32-16(2)25-19/h4-11,14H,3,12-13,15H2,1-2H3,(H,26,27)
InChIKeyVSWFTWZICLCGJU-UHFFFAOYSA-N
XLogP5.11
TPSA94.59 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.60
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

[2-(3,4-dichloroanilino)-2-oxoethyl] 2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate
CID 16607035
[2-(2,3-dichloroanilino)-2-oxoethyl] 2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate
CID 46508388
[2-[4-(diethylcarbamoyl)anilino]-2-oxoethyl] 4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate
CID 31167511
[2-[(2-methoxybenzoyl)amino]-2-oxoethyl] 2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate
CID 55505779
[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate
CID 16612698
[2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-2-oxoethyl] 2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate
CID 16612707
[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate
CID 16612685
[2-(4-methoxycarbonylanilino)-2-oxoethyl] 2-ethylsulfanylbenzoate
CID 8658348
(4,6-diamino-1,3,5-triazin-2-yl)methyl 2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate
CID 154794211
[2-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate
CID 16607082
[2-(2-benzylanilino)-2-oxoethyl] 4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate
CID 42112455
N-(4-fluorophenyl)-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide
CID 42030584

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(4-propoxycarbonylanilino)ethyl] 2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate?
The IUPAC name of [2-oxo-2-(4-propoxycarbonylanilino)ethyl] 2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate (CID 16612699) is [2-oxo-2-(4-propoxycarbonylanilino)ethyl] 2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate.
What is the SMILES notation for [2-oxo-2-(4-propoxycarbonylanilino)ethyl] 2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate?
The canonical SMILES for [2-oxo-2-(4-propoxycarbonylanilino)ethyl] 2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate is CCCOC(=O)c1ccc(NC(=O)COC(=O)c2ccccc2SCc2csc(C)n2)cc1.
What is the InChIKey of [2-oxo-2-(4-propoxycarbonylanilino)ethyl] 2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate?
The InChIKey is VSWFTWZICLCGJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N2O5S2/c1-3-12-30-23(28)17-8-10-18(11-9-17)26-22(27)13-31-24(29)20-6-4-5-7-21(20)33-15-19-14-32-16(2)25-19/h4-11,14H,3,12-13,15H2,1-2H3,(H,26,27).
What are the key properties of [2-oxo-2-(4-propoxycarbonylanilino)ethyl] 2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate?
[2-oxo-2-(4-propoxycarbonylanilino)ethyl] 2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate has a molecular weight of 484.60 g/mol, XLogP of 5.11, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(4-propoxycarbonylanilino)ethyl] 2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate is sourced from PubChem (CID 16612699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).