methyl 3-[2-(4-methoxyanilino)-4-(4-methoxyphenyl)-1,3-thiazol-5-yl]propanoate

C21H22N2O4S — CID 1211246

IUPACmethyl 3-[2-(4-methoxyanilino)-4-(4-methoxyphenyl)-1,3-thiazol-5-yl]propanoate
SMILESCOC(=O)CCc1sc(Nc2ccc(OC)cc2)nc1-c1ccc(OC)cc1
InChIInChI=1S/C21H22N2O4S/c1-25-16-8-4-14(5-9-16)20-18(12-13-19(24)27-3)28-21(23-20)22-15-6-10-17(26-2)11-7-15/h4-11H,12-13H2,1-3H3,(H,22,23)
InChIKeyWPVPWMAXHTVGMC-UHFFFAOYSA-N
MW398.48 g/mol
LogP4.68
Rot. Bonds8

About methyl 3-[2-(4-methoxyanilino)-4-(4-methoxyphenyl)-1,3-thiazol-5-yl]propanoate

methyl 3-[2-(4-methoxyanilino)-4-(4-methoxyphenyl)-1,3-thiazol-5-yl]propanoate (PubChem CID 1211246) has the molecular formula C21H22N2O4S and a molecular weight of 398.48 g/mol. Its IUPAC name is methyl 3-[2-(4-methoxyanilino)-4-(4-methoxyphenyl)-1,3-thiazol-5-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[2-(4-methoxyanilino)-4-(4-methoxyphenyl)-1,3-thiazol-5-yl]propanoate
PubChem CID1211246
Molecular FormulaC21H22N2O4S
Molecular Weight398.48 g/mol
Exact Mass398.13
IUPAC Namemethyl 3-[2-(4-methoxyanilino)-4-(4-methoxyphenyl)-1,3-thiazol-5-yl]propanoate
SMILESCOC(=O)CCc1sc(Nc2ccc(OC)cc2)nc1-c1ccc(OC)cc1
InChIInChI=1S/C21H22N2O4S/c1-25-16-8-4-14(5-9-16)20-18(12-13-19(24)27-3)28-21(23-20)22-15-6-10-17(26-2)11-7-15/h4-11H,12-13H2,1-3H3,(H,22,23)
InChIKeyWPVPWMAXHTVGMC-UHFFFAOYSA-N
XLogP4.68
TPSA69.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.48
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-(4-methoxyanilino)-4-(4-methoxyphenyl)-1,3-thiazol-5-yl]propanoate?
The IUPAC name of methyl 3-[2-(4-methoxyanilino)-4-(4-methoxyphenyl)-1,3-thiazol-5-yl]propanoate (CID 1211246) is methyl 3-[2-(4-methoxyanilino)-4-(4-methoxyphenyl)-1,3-thiazol-5-yl]propanoate.
What is the SMILES notation for methyl 3-[2-(4-methoxyanilino)-4-(4-methoxyphenyl)-1,3-thiazol-5-yl]propanoate?
The canonical SMILES for methyl 3-[2-(4-methoxyanilino)-4-(4-methoxyphenyl)-1,3-thiazol-5-yl]propanoate is COC(=O)CCc1sc(Nc2ccc(OC)cc2)nc1-c1ccc(OC)cc1.
What is the InChIKey of methyl 3-[2-(4-methoxyanilino)-4-(4-methoxyphenyl)-1,3-thiazol-5-yl]propanoate?
The InChIKey is WPVPWMAXHTVGMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O4S/c1-25-16-8-4-14(5-9-16)20-18(12-13-19(24)27-3)28-21(23-20)22-15-6-10-17(26-2)11-7-15/h4-11H,12-13H2,1-3H3,(H,22,23).
What are the key properties of methyl 3-[2-(4-methoxyanilino)-4-(4-methoxyphenyl)-1,3-thiazol-5-yl]propanoate?
methyl 3-[2-(4-methoxyanilino)-4-(4-methoxyphenyl)-1,3-thiazol-5-yl]propanoate has a molecular weight of 398.48 g/mol, XLogP of 4.68, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-(4-methoxyanilino)-4-(4-methoxyphenyl)-1,3-thiazol-5-yl]propanoate is sourced from PubChem (CID 1211246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).