2-[4-(4-chlorophenyl)-2-[(4-methoxyphenyl)-phenylmethyl]-1,3-thiazol-5-yl]acetic acid

C25H20ClNO3S — CID 11561470

IUPAC2-[4-(4-chlorophenyl)-2-[(4-methoxyphenyl)-phenylmethyl]-1,3-thiazol-5-yl]acetic acid
SMILESCOc1ccc(C(c2ccccc2)c2nc(-c3ccc(Cl)cc3)c(CC(=O)O)s2)cc1
InChIInChI=1S/C25H20ClNO3S/c1-30-20-13-9-17(10-14-20)23(16-5-3-2-4-6-16)25-27-24(21(31-25)15-22(28)29)18-7-11-19(26)12-8-18/h2-14,23H,15H2,1H3,(H,28,29)
InChIKeyVOTMNFLWKCFMIN-UHFFFAOYSA-N
MW449.96 g/mol
LogP6.28
Rot. Bonds7

About 2-[4-(4-chlorophenyl)-2-[(4-methoxyphenyl)-phenylmethyl]-1,3-thiazol-5-yl]acetic acid

2-[4-(4-chlorophenyl)-2-[(4-methoxyphenyl)-phenylmethyl]-1,3-thiazol-5-yl]acetic acid (PubChem CID 11561470) has the molecular formula C25H20ClNO3S and a molecular weight of 449.96 g/mol. Its IUPAC name is 2-[4-(4-chlorophenyl)-2-[(4-methoxyphenyl)-phenylmethyl]-1,3-thiazol-5-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(4-chlorophenyl)-2-[(4-methoxyphenyl)-phenylmethyl]-1,3-thiazol-5-yl]acetic acid
PubChem CID11561470
Molecular FormulaC25H20ClNO3S
Molecular Weight449.96 g/mol
Exact Mass449.09
IUPAC Name2-[4-(4-chlorophenyl)-2-[(4-methoxyphenyl)-phenylmethyl]-1,3-thiazol-5-yl]acetic acid
SMILESCOc1ccc(C(c2ccccc2)c2nc(-c3ccc(Cl)cc3)c(CC(=O)O)s2)cc1
InChIInChI=1S/C25H20ClNO3S/c1-30-20-13-9-17(10-14-20)23(16-5-3-2-4-6-16)25-27-24(21(31-25)15-22(28)29)18-7-11-19(26)12-8-18/h2-14,23H,15H2,1H3,(H,28,29)
InChIKeyVOTMNFLWKCFMIN-UHFFFAOYSA-N
XLogP6.28
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.96
LogP ≤ 56.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[4-(4-chlorophenyl)-2-[(4-methoxyphenyl)-phenylmethyl]-1,3-thiazol-5-yl]acetic acid with MolForge

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Related Compounds

2-(2-benzhydryl-4-phenyl-1,3-thiazol-5-yl)acetic acid
CID 46230226
2-[4-(4-fluorophenyl)-2-[(4-hydroxyphenyl)-phenylmethyl]-1,3-thiazol-5-yl]acetic acid
CID 46230375
2-[4-(4-chlorophenyl)-2-[(4-methoxyphenyl)-pyridin-2-ylmethyl]-1,3-thiazol-5-yl]acetaldehyde
CID 143142849
2-[4-(4-chlorophenyl)-2-[(4-methoxyphenyl)methylamino]-1,3-thiazol-5-yl]acetic acid
CID 3054245
2-[4-(4-methoxyphenyl)-2-(4-phenoxyphenyl)-1,3-thiazol-5-yl]acetic acid
CID 46230235
2-[2-(4-chlorophenyl)-4-(4-phenylphenyl)-1,3-thiazol-5-yl]acetic acid
CID 35211552
2-[2-(3-chloroanilino)-4-(4-methoxyphenyl)-1,3-thiazol-5-yl]acetic acid
CID 1342093
2-[2-(1-methoxypropyl)-4-phenyl-1,3-thiazol-5-yl]acetic acid
CID 116705427
2-[2-[(E)-2-(4-methoxyphenyl)ethenyl]-4-phenyl-1,3-thiazol-5-yl]acetic acid
CID 6450669
2-[2-[4-(4-chlorophenoxy)butyl]-4-phenyl-1,3-thiazol-5-yl]acetic acid
CID 110311524
2-[2-benzamido-4-(4-chlorophenyl)-1,3-thiazol-5-yl]acetic acid
CID 39200227
2-[2-anilino-4-(4-propan-2-ylphenyl)-1,3-thiazol-5-yl]acetic acid
CID 23913706

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-chlorophenyl)-2-[(4-methoxyphenyl)-phenylmethyl]-1,3-thiazol-5-yl]acetic acid?
The IUPAC name of 2-[4-(4-chlorophenyl)-2-[(4-methoxyphenyl)-phenylmethyl]-1,3-thiazol-5-yl]acetic acid (CID 11561470) is 2-[4-(4-chlorophenyl)-2-[(4-methoxyphenyl)-phenylmethyl]-1,3-thiazol-5-yl]acetic acid.
What is the SMILES notation for 2-[4-(4-chlorophenyl)-2-[(4-methoxyphenyl)-phenylmethyl]-1,3-thiazol-5-yl]acetic acid?
The canonical SMILES for 2-[4-(4-chlorophenyl)-2-[(4-methoxyphenyl)-phenylmethyl]-1,3-thiazol-5-yl]acetic acid is COc1ccc(C(c2ccccc2)c2nc(-c3ccc(Cl)cc3)c(CC(=O)O)s2)cc1.
What is the InChIKey of 2-[4-(4-chlorophenyl)-2-[(4-methoxyphenyl)-phenylmethyl]-1,3-thiazol-5-yl]acetic acid?
The InChIKey is VOTMNFLWKCFMIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClNO3S/c1-30-20-13-9-17(10-14-20)23(16-5-3-2-4-6-16)25-27-24(21(31-25)15-22(28)29)18-7-11-19(26)12-8-18/h2-14,23H,15H2,1H3,(H,28,29).
What are the key properties of 2-[4-(4-chlorophenyl)-2-[(4-methoxyphenyl)-phenylmethyl]-1,3-thiazol-5-yl]acetic acid?
2-[4-(4-chlorophenyl)-2-[(4-methoxyphenyl)-phenylmethyl]-1,3-thiazol-5-yl]acetic acid has a molecular weight of 449.96 g/mol, XLogP of 6.28, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-chlorophenyl)-2-[(4-methoxyphenyl)-phenylmethyl]-1,3-thiazol-5-yl]acetic acid is sourced from PubChem (CID 11561470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).