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

C23H25N3O5S2 — CID 25162648

IUPAC[2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-[(3,4-dimethylphenyl)sulfonylamino]acetate
SMILESCc1ccc(S(=O)(=O)NCC(=O)OCc2csc(CC(=O)Nc3ccccc3C)n2)cc1C
InChIInChI=1S/C23H25N3O5S2/c1-15-8-9-19(10-17(15)3)33(29,30)24-12-23(28)31-13-18-14-32-22(25-18)11-21(27)26-20-7-5-4-6-16(20)2/h4-10,14,24H,11-13H2,1-3H3,(H,26,27)
InChIKeySEIRWWXDSRVWMS-UHFFFAOYSA-N
MW487.60 g/mol
LogP3.27
Rot. Bonds9

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

[2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-[(3,4-dimethylphenyl)sulfonylamino]acetate (PubChem CID 25162648) has the molecular formula C23H25N3O5S2 and a molecular weight of 487.60 g/mol. Its IUPAC name is [2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-[(3,4-dimethylphenyl)sulfonylamino]acetate.

Molecular Properties

Compound Name[2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-[(3,4-dimethylphenyl)sulfonylamino]acetate
PubChem CID25162648
Molecular FormulaC23H25N3O5S2
Molecular Weight487.60 g/mol
Exact Mass487.12
IUPAC Name[2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-[(3,4-dimethylphenyl)sulfonylamino]acetate
SMILESCc1ccc(S(=O)(=O)NCC(=O)OCc2csc(CC(=O)Nc3ccccc3C)n2)cc1C
InChIInChI=1S/C23H25N3O5S2/c1-15-8-9-19(10-17(15)3)33(29,30)24-12-23(28)31-13-18-14-32-22(25-18)11-21(27)26-20-7-5-4-6-16(20)2/h4-10,14,24H,11-13H2,1-3H3,(H,26,27)
InChIKeySEIRWWXDSRVWMS-UHFFFAOYSA-N
XLogP3.27
TPSA114.46 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.60
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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)sulfonylamino]acetate?
The IUPAC name of [2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-[(3,4-dimethylphenyl)sulfonylamino]acetate (CID 25162648) is [2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-[(3,4-dimethylphenyl)sulfonylamino]acetate.
What is the SMILES notation for [2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-[(3,4-dimethylphenyl)sulfonylamino]acetate?
The canonical SMILES for [2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-[(3,4-dimethylphenyl)sulfonylamino]acetate is Cc1ccc(S(=O)(=O)NCC(=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)sulfonylamino]acetate?
The InChIKey is SEIRWWXDSRVWMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O5S2/c1-15-8-9-19(10-17(15)3)33(29,30)24-12-23(28)31-13-18-14-32-22(25-18)11-21(27)26-20-7-5-4-6-16(20)2/h4-10,14,24H,11-13H2,1-3H3,(H,26,27).
What are the key properties of [2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-[(3,4-dimethylphenyl)sulfonylamino]acetate?
[2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-[(3,4-dimethylphenyl)sulfonylamino]acetate has a molecular weight of 487.60 g/mol, XLogP of 3.27, 9 rotatable bonds, 2 hydrogen bond donors, and 7 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)sulfonylamino]acetate is sourced from PubChem (CID 25162648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).