[2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate

C24H25N3O4S2 — CID 31013317

IUPAC[2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate
SMILESCc1ccc(NC(=O)Cc2nc(COC(=O)c3ccccc3SCC(=O)N(C)C)cs2)cc1
InChIInChI=1S/C24H25N3O4S2/c1-16-8-10-17(11-9-16)25-21(28)12-22-26-18(14-33-22)13-31-24(30)19-6-4-5-7-20(19)32-15-23(29)27(2)3/h4-11,14H,12-13,15H2,1-3H3,(H,25,28)
InChIKeyQAHYZPQBIMYXIG-UHFFFAOYSA-N
MW483.62 g/mol
LogP4.17
Rot. Bonds9

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

[2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate (PubChem CID 31013317) has the molecular formula C24H25N3O4S2 and a molecular weight of 483.62 g/mol. Its IUPAC name is [2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate.

Molecular Properties

Compound Name[2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate
PubChem CID31013317
Molecular FormulaC24H25N3O4S2
Molecular Weight483.62 g/mol
Exact Mass483.13
IUPAC Name[2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate
SMILESCc1ccc(NC(=O)Cc2nc(COC(=O)c3ccccc3SCC(=O)N(C)C)cs2)cc1
InChIInChI=1S/C24H25N3O4S2/c1-16-8-10-17(11-9-16)25-21(28)12-22-26-18(14-33-22)13-31-24(30)19-6-4-5-7-20(19)32-15-23(29)27(2)3/h4-11,14H,12-13,15H2,1-3H3,(H,25,28)
InChIKeyQAHYZPQBIMYXIG-UHFFFAOYSA-N
XLogP4.17
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.62
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2,5-dimethylthiophene-3-carboxylate
CID 8878465
[2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl (2S)-2-phenylbutanoate
CID 8758822
[2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 1-ethylindole-3-carboxylate
CID 24523010
[2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl furan-2-carboxylate
CID 2662246
[2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 30046246
[2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 5-methylthiophene-2-carboxylate
CID 7837960
[2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 1-methyl-6-oxopyridazine-3-carboxylate
CID 55734573
[2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-fluoro-4-methoxybenzoate
CID 8509354
[2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 3-methylfuran-2-carboxylate
CID 18100184
[2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrole-3-carboxylate
CID 33103251
ethyl 2-[[2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methylsulfanyl]acetate
CID 99145716
[2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl (E)-but-2-enoate
CID 7981169

Frequently Asked Questions

What is the IUPAC name of [2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate?
The IUPAC name of [2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate (CID 31013317) is [2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate.
What is the SMILES notation for [2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate?
The canonical SMILES for [2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate is Cc1ccc(NC(=O)Cc2nc(COC(=O)c3ccccc3SCC(=O)N(C)C)cs2)cc1.
What is the InChIKey of [2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate?
The InChIKey is QAHYZPQBIMYXIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O4S2/c1-16-8-10-17(11-9-16)25-21(28)12-22-26-18(14-33-22)13-31-24(30)19-6-4-5-7-20(19)32-15-23(29)27(2)3/h4-11,14H,12-13,15H2,1-3H3,(H,25,28).
What are the key properties of [2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate?
[2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate has a molecular weight of 483.62 g/mol, XLogP of 4.17, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate is sourced from PubChem (CID 31013317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).