3-[2-(4-methoxyanilino)-4-(4-methoxyphenyl)-1,3-thiazol-5-yl]propanoic acid

C20H20N2O4S — CID 2337265

IUPAC3-[2-(4-methoxyanilino)-4-(4-methoxyphenyl)-1,3-thiazol-5-yl]propanoic acid
SMILESCOc1ccc(Nc2nc(-c3ccc(OC)cc3)c(CCC(=O)O)s2)cc1
InChIInChI=1S/C20H20N2O4S/c1-25-15-7-3-13(4-8-15)19-17(11-12-18(23)24)27-20(22-19)21-14-5-9-16(26-2)10-6-14/h3-10H,11-12H2,1-2H3,(H,21,22)(H,23,24)
InChIKeyBQNUUZJLWXRCIW-UHFFFAOYSA-N
MW384.46 g/mol
LogP4.59
Rot. Bonds8

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

3-[2-(4-methoxyanilino)-4-(4-methoxyphenyl)-1,3-thiazol-5-yl]propanoic acid (PubChem CID 2337265) has the molecular formula C20H20N2O4S and a molecular weight of 384.46 g/mol. Its IUPAC name is 3-[2-(4-methoxyanilino)-4-(4-methoxyphenyl)-1,3-thiazol-5-yl]propanoic acid.

Molecular Properties

Compound Name3-[2-(4-methoxyanilino)-4-(4-methoxyphenyl)-1,3-thiazol-5-yl]propanoic acid
PubChem CID2337265
Molecular FormulaC20H20N2O4S
Molecular Weight384.46 g/mol
Exact Mass384.11
IUPAC Name3-[2-(4-methoxyanilino)-4-(4-methoxyphenyl)-1,3-thiazol-5-yl]propanoic acid
SMILESCOc1ccc(Nc2nc(-c3ccc(OC)cc3)c(CCC(=O)O)s2)cc1
InChIInChI=1S/C20H20N2O4S/c1-25-15-7-3-13(4-8-15)19-17(11-12-18(23)24)27-20(22-19)21-14-5-9-16(26-2)10-6-14/h3-10H,11-12H2,1-2H3,(H,21,22)(H,23,24)
InChIKeyBQNUUZJLWXRCIW-UHFFFAOYSA-N
XLogP4.59
TPSA80.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.46
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-methoxyanilino)-4-(4-methoxyphenyl)-1,3-thiazol-5-yl]propanoic acid?
The IUPAC name of 3-[2-(4-methoxyanilino)-4-(4-methoxyphenyl)-1,3-thiazol-5-yl]propanoic acid (CID 2337265) is 3-[2-(4-methoxyanilino)-4-(4-methoxyphenyl)-1,3-thiazol-5-yl]propanoic acid.
What is the SMILES notation for 3-[2-(4-methoxyanilino)-4-(4-methoxyphenyl)-1,3-thiazol-5-yl]propanoic acid?
The canonical SMILES for 3-[2-(4-methoxyanilino)-4-(4-methoxyphenyl)-1,3-thiazol-5-yl]propanoic acid is COc1ccc(Nc2nc(-c3ccc(OC)cc3)c(CCC(=O)O)s2)cc1.
What is the InChIKey of 3-[2-(4-methoxyanilino)-4-(4-methoxyphenyl)-1,3-thiazol-5-yl]propanoic acid?
The InChIKey is BQNUUZJLWXRCIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O4S/c1-25-15-7-3-13(4-8-15)19-17(11-12-18(23)24)27-20(22-19)21-14-5-9-16(26-2)10-6-14/h3-10H,11-12H2,1-2H3,(H,21,22)(H,23,24).
What are the key properties of 3-[2-(4-methoxyanilino)-4-(4-methoxyphenyl)-1,3-thiazol-5-yl]propanoic acid?
3-[2-(4-methoxyanilino)-4-(4-methoxyphenyl)-1,3-thiazol-5-yl]propanoic acid has a molecular weight of 384.46 g/mol, XLogP of 4.59, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-methoxyanilino)-4-(4-methoxyphenyl)-1,3-thiazol-5-yl]propanoic acid is sourced from PubChem (CID 2337265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).