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

C24H26N4O6S2 — CID 24981080

IUPAC[2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 3-[(4-acetamidophenyl)sulfonylamino]propanoate
SMILESCC(=O)Nc1ccc(S(=O)(=O)NCCC(=O)OCc2csc(CC(=O)Nc3ccccc3C)n2)cc1
InChIInChI=1S/C24H26N4O6S2/c1-16-5-3-4-6-21(16)28-22(30)13-23-27-19(15-35-23)14-34-24(31)11-12-25-36(32,33)20-9-7-18(8-10-20)26-17(2)29/h3-10,15,25H,11-14H2,1-2H3,(H,26,29)(H,28,30)
InChIKeyZKOCAJIZMYTYLP-UHFFFAOYSA-N
MW530.63 g/mol
LogP3.00
Rot. Bonds11

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

[2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 3-[(4-acetamidophenyl)sulfonylamino]propanoate (PubChem CID 24981080) has the molecular formula C24H26N4O6S2 and a molecular weight of 530.63 g/mol. Its IUPAC name is [2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 3-[(4-acetamidophenyl)sulfonylamino]propanoate.

Molecular Properties

Compound Name[2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 3-[(4-acetamidophenyl)sulfonylamino]propanoate
PubChem CID24981080
Molecular FormulaC24H26N4O6S2
Molecular Weight530.63 g/mol
Exact Mass530.13
IUPAC Name[2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 3-[(4-acetamidophenyl)sulfonylamino]propanoate
SMILESCC(=O)Nc1ccc(S(=O)(=O)NCCC(=O)OCc2csc(CC(=O)Nc3ccccc3C)n2)cc1
InChIInChI=1S/C24H26N4O6S2/c1-16-5-3-4-6-21(16)28-22(30)13-23-27-19(15-35-23)14-34-24(31)11-12-25-36(32,33)20-9-7-18(8-10-20)26-17(2)29/h3-10,15,25H,11-14H2,1-2H3,(H,26,29)(H,28,30)
InChIKeyZKOCAJIZMYTYLP-UHFFFAOYSA-N
XLogP3.00
TPSA143.56 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.63
LogP ≤ 53.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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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 3-[(4-acetamidophenyl)sulfonylamino]propanoate?
The IUPAC name of [2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 3-[(4-acetamidophenyl)sulfonylamino]propanoate (CID 24981080) is [2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 3-[(4-acetamidophenyl)sulfonylamino]propanoate.
What is the SMILES notation for [2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 3-[(4-acetamidophenyl)sulfonylamino]propanoate?
The canonical SMILES for [2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 3-[(4-acetamidophenyl)sulfonylamino]propanoate is CC(=O)Nc1ccc(S(=O)(=O)NCCC(=O)OCc2csc(CC(=O)Nc3ccccc3C)n2)cc1.
What is the InChIKey of [2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 3-[(4-acetamidophenyl)sulfonylamino]propanoate?
The InChIKey is ZKOCAJIZMYTYLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O6S2/c1-16-5-3-4-6-21(16)28-22(30)13-23-27-19(15-35-23)14-34-24(31)11-12-25-36(32,33)20-9-7-18(8-10-20)26-17(2)29/h3-10,15,25H,11-14H2,1-2H3,(H,26,29)(H,28,30).
What are the key properties of [2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 3-[(4-acetamidophenyl)sulfonylamino]propanoate?
[2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 3-[(4-acetamidophenyl)sulfonylamino]propanoate has a molecular weight of 530.63 g/mol, XLogP of 3.00, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 3-[(4-acetamidophenyl)sulfonylamino]propanoate is sourced from PubChem (CID 24981080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).