2-[3-[4-methoxy-3-[[[4-methyl-2-(4-methylphenyl)-1,3-thiazole-5-carbonyl]amino]methyl]phenyl]phenyl]acetic acid

C28H26N2O4S — CID 59219123

IUPAC2-[3-[4-methoxy-3-[[[4-methyl-2-(4-methylphenyl)-1,3-thiazole-5-carbonyl]amino]methyl]phenyl]phenyl]acetic acid
SMILESCOc1ccc(-c2cccc(CC(=O)O)c2)cc1CNC(=O)c1sc(-c2ccc(C)cc2)nc1C
InChIInChI=1S/C28H26N2O4S/c1-17-7-9-20(10-8-17)28-30-18(2)26(35-28)27(33)29-16-23-15-22(11-12-24(23)34-3)21-6-4-5-19(13-21)14-25(31)32/h4-13,15H,14,16H2,1-3H3,(H,29,33)(H,31,32)
InChIKeyQWDQCGUIQSYNOQ-UHFFFAOYSA-N
MW486.59 g/mol
LogP5.66
Rot. Bonds8

About 2-[3-[4-methoxy-3-[[[4-methyl-2-(4-methylphenyl)-1,3-thiazole-5-carbonyl]amino]methyl]phenyl]phenyl]acetic acid

2-[3-[4-methoxy-3-[[[4-methyl-2-(4-methylphenyl)-1,3-thiazole-5-carbonyl]amino]methyl]phenyl]phenyl]acetic acid (PubChem CID 59219123) has the molecular formula C28H26N2O4S and a molecular weight of 486.59 g/mol. Its IUPAC name is 2-[3-[4-methoxy-3-[[[4-methyl-2-(4-methylphenyl)-1,3-thiazole-5-carbonyl]amino]methyl]phenyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[3-[4-methoxy-3-[[[4-methyl-2-(4-methylphenyl)-1,3-thiazole-5-carbonyl]amino]methyl]phenyl]phenyl]acetic acid
PubChem CID59219123
Molecular FormulaC28H26N2O4S
Molecular Weight486.59 g/mol
Exact Mass486.16
IUPAC Name2-[3-[4-methoxy-3-[[[4-methyl-2-(4-methylphenyl)-1,3-thiazole-5-carbonyl]amino]methyl]phenyl]phenyl]acetic acid
SMILESCOc1ccc(-c2cccc(CC(=O)O)c2)cc1CNC(=O)c1sc(-c2ccc(C)cc2)nc1C
InChIInChI=1S/C28H26N2O4S/c1-17-7-9-20(10-8-17)28-30-18(2)26(35-28)27(33)29-16-23-15-22(11-12-24(23)34-3)21-6-4-5-19(13-21)14-25(31)32/h4-13,15H,14,16H2,1-3H3,(H,29,33)(H,31,32)
InChIKeyQWDQCGUIQSYNOQ-UHFFFAOYSA-N
XLogP5.66
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.59
LogP ≤ 55.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-methoxy-3-[[[4-methyl-2-(4-methylphenyl)-1,3-thiazole-5-carbonyl]amino]methyl]phenyl]phenyl]acetic acid?
The IUPAC name of 2-[3-[4-methoxy-3-[[[4-methyl-2-(4-methylphenyl)-1,3-thiazole-5-carbonyl]amino]methyl]phenyl]phenyl]acetic acid (CID 59219123) is 2-[3-[4-methoxy-3-[[[4-methyl-2-(4-methylphenyl)-1,3-thiazole-5-carbonyl]amino]methyl]phenyl]phenyl]acetic acid.
What is the SMILES notation for 2-[3-[4-methoxy-3-[[[4-methyl-2-(4-methylphenyl)-1,3-thiazole-5-carbonyl]amino]methyl]phenyl]phenyl]acetic acid?
The canonical SMILES for 2-[3-[4-methoxy-3-[[[4-methyl-2-(4-methylphenyl)-1,3-thiazole-5-carbonyl]amino]methyl]phenyl]phenyl]acetic acid is COc1ccc(-c2cccc(CC(=O)O)c2)cc1CNC(=O)c1sc(-c2ccc(C)cc2)nc1C.
What is the InChIKey of 2-[3-[4-methoxy-3-[[[4-methyl-2-(4-methylphenyl)-1,3-thiazole-5-carbonyl]amino]methyl]phenyl]phenyl]acetic acid?
The InChIKey is QWDQCGUIQSYNOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N2O4S/c1-17-7-9-20(10-8-17)28-30-18(2)26(35-28)27(33)29-16-23-15-22(11-12-24(23)34-3)21-6-4-5-19(13-21)14-25(31)32/h4-13,15H,14,16H2,1-3H3,(H,29,33)(H,31,32).
What are the key properties of 2-[3-[4-methoxy-3-[[[4-methyl-2-(4-methylphenyl)-1,3-thiazole-5-carbonyl]amino]methyl]phenyl]phenyl]acetic acid?
2-[3-[4-methoxy-3-[[[4-methyl-2-(4-methylphenyl)-1,3-thiazole-5-carbonyl]amino]methyl]phenyl]phenyl]acetic acid has a molecular weight of 486.59 g/mol, XLogP of 5.66, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-methoxy-3-[[[4-methyl-2-(4-methylphenyl)-1,3-thiazole-5-carbonyl]amino]methyl]phenyl]phenyl]acetic acid is sourced from PubChem (CID 59219123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).