[2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-(3,4-dimethylphenyl)sulfanylacetate

C23H24N2O3S2 — CID 25161837

IUPAC[2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-(3,4-dimethylphenyl)sulfanylacetate
SMILESCc1ccc(SCC(=O)OCc2csc(CC(=O)Nc3ccccc3C)n2)cc1C
InChIInChI=1S/C23H24N2O3S2/c1-15-8-9-19(10-17(15)3)29-14-23(27)28-12-18-13-30-22(24-18)11-21(26)25-20-7-5-4-6-16(20)2/h4-10,13H,11-12,14H2,1-3H3,(H,25,26)
InChIKeyJUDMOXPOIXWNEY-UHFFFAOYSA-N
MW440.59 g/mol
LogP5.09
Rot. Bonds8

About [2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-(3,4-dimethylphenyl)sulfanylacetate

[2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-(3,4-dimethylphenyl)sulfanylacetate (PubChem CID 25161837) has the molecular formula C23H24N2O3S2 and a molecular weight of 440.59 g/mol. Its IUPAC name is [2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-(3,4-dimethylphenyl)sulfanylacetate.

Molecular Properties

Compound Name[2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-(3,4-dimethylphenyl)sulfanylacetate
PubChem CID25161837
Molecular FormulaC23H24N2O3S2
Molecular Weight440.59 g/mol
Exact Mass440.12
IUPAC Name[2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-(3,4-dimethylphenyl)sulfanylacetate
SMILESCc1ccc(SCC(=O)OCc2csc(CC(=O)Nc3ccccc3C)n2)cc1C
InChIInChI=1S/C23H24N2O3S2/c1-15-8-9-19(10-17(15)3)29-14-23(27)28-12-18-13-30-22(24-18)11-21(26)25-20-7-5-4-6-16(20)2/h4-10,13H,11-12,14H2,1-3H3,(H,25,26)
InChIKeyJUDMOXPOIXWNEY-UHFFFAOYSA-N
XLogP5.09
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.59
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-(3,4-dimethylphenyl)sulfanylacetate?
The IUPAC name of [2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-(3,4-dimethylphenyl)sulfanylacetate (CID 25161837) is [2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-(3,4-dimethylphenyl)sulfanylacetate.
What is the SMILES notation for [2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-(3,4-dimethylphenyl)sulfanylacetate?
The canonical SMILES for [2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-(3,4-dimethylphenyl)sulfanylacetate is Cc1ccc(SCC(=O)OCc2csc(CC(=O)Nc3ccccc3C)n2)cc1C.
What is the InChIKey of [2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-(3,4-dimethylphenyl)sulfanylacetate?
The InChIKey is JUDMOXPOIXWNEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O3S2/c1-15-8-9-19(10-17(15)3)29-14-23(27)28-12-18-13-30-22(24-18)11-21(26)25-20-7-5-4-6-16(20)2/h4-10,13H,11-12,14H2,1-3H3,(H,25,26).
What are the key properties of [2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-(3,4-dimethylphenyl)sulfanylacetate?
[2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-(3,4-dimethylphenyl)sulfanylacetate has a molecular weight of 440.59 g/mol, XLogP of 5.09, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-(3,4-dimethylphenyl)sulfanylacetate is sourced from PubChem (CID 25161837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).