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

C24H18ClNO3S — CID 46216756

IUPAC2-[2-[(4-chlorophenyl)methyl]-4-(4-phenoxyphenyl)-1,3-thiazol-5-yl]acetic acid
SMILESO=C(O)Cc1sc(Cc2ccc(Cl)cc2)nc1-c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C24H18ClNO3S/c25-18-10-6-16(7-11-18)14-22-26-24(21(30-22)15-23(27)28)17-8-12-20(13-9-17)29-19-4-2-1-3-5-19/h1-13H,14-15H2,(H,27,28)
InChIKeyFOBMKWHQGXMCSP-UHFFFAOYSA-N
MW435.93 g/mol
LogP6.47
Rot. Bonds7

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

2-[2-[(4-chlorophenyl)methyl]-4-(4-phenoxyphenyl)-1,3-thiazol-5-yl]acetic acid (PubChem CID 46216756) has the molecular formula C24H18ClNO3S and a molecular weight of 435.93 g/mol. Its IUPAC name is 2-[2-[(4-chlorophenyl)methyl]-4-(4-phenoxyphenyl)-1,3-thiazol-5-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[(4-chlorophenyl)methyl]-4-(4-phenoxyphenyl)-1,3-thiazol-5-yl]acetic acid
PubChem CID46216756
Molecular FormulaC24H18ClNO3S
Molecular Weight435.93 g/mol
Exact Mass435.07
IUPAC Name2-[2-[(4-chlorophenyl)methyl]-4-(4-phenoxyphenyl)-1,3-thiazol-5-yl]acetic acid
SMILESO=C(O)Cc1sc(Cc2ccc(Cl)cc2)nc1-c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C24H18ClNO3S/c25-18-10-6-16(7-11-18)14-22-26-24(21(30-22)15-23(27)28)17-8-12-20(13-9-17)29-19-4-2-1-3-5-19/h1-13H,14-15H2,(H,27,28)
InChIKeyFOBMKWHQGXMCSP-UHFFFAOYSA-N
XLogP6.47
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.93
LogP ≤ 56.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-(4-Methoxyphenyl)-2-methyl-1,3-thiazol-5-yl]acetic acid
CID 772515
[2-(4-Chlorophenyl)-4-(4-methoxyphenyl)-1,3-thiazol-5-yl]acetic acid
CID 4151303
2-(4-(4-Chlorophenyl)-2-((4-methoxyphenyl)(phenyl)methyl)thiazol-5-yl)acetic acid
CID 11561470
2-(2-(Bis(4-methoxyphenyl)methyl)-4-(4-fluorophenyl)thiazol-5-yl)acetic acid
CID 11648347
2-(4-(4-Fluorophenyl)-2-((4-methoxyphenyl)(phenyl)methyl)thiazol-5-yl)acetic acid
CID 11697751
(S)-2-(5-(2-(2-(4-chlorophenyl)-5-methylthiazol-4-yl)ethoxy)-2,3-dihydro-1H-inden-1-yl)acetic acid
CID 44442457
2-(4-((5-(4-Chlorophenyl)-4-(4-methoxyphenyl)thiazol-2-yl)-methoxy)-2-methylphenoxy)acetic Acid
CID 44627728
2-(4-((5-(4-(Trifluoromethyl)phenyl)-4-(4-methoxyphenyl)-thiazol-2-yl)methoxy)-3-chlorophenyl)acetic Acid
CID 44627847
2-(4-((5-(4-(Trifluoromethyl)phenyl)-4-(4-methoxyphenyl)-thiazol-2-yl)methylthio)-3-chlorophenyl)acetic Acid
CID 44627946
[4-(4-Fluoro-phenyl)-2-(4'-methoxy-biphenyl-2-ylmethyl)-thiazol-5-yl]-acetic acid
CID 46229808
[4-(4-Fluoro-phenyl)-2-(3'-methoxy-biphenyl-2-ylmethyl)-thiazol-5-yl]-acetic acid
CID 46229852
[4-(4-Fluoro-phenyl)-2-(2'-methoxy-biphenyl-2-ylmethyl)-thiazol-5-yl]-acetic acid
CID 46229853

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4-chlorophenyl)methyl]-4-(4-phenoxyphenyl)-1,3-thiazol-5-yl]acetic acid?
The IUPAC name of 2-[2-[(4-chlorophenyl)methyl]-4-(4-phenoxyphenyl)-1,3-thiazol-5-yl]acetic acid (CID 46216756) is 2-[2-[(4-chlorophenyl)methyl]-4-(4-phenoxyphenyl)-1,3-thiazol-5-yl]acetic acid.
What is the SMILES notation for 2-[2-[(4-chlorophenyl)methyl]-4-(4-phenoxyphenyl)-1,3-thiazol-5-yl]acetic acid?
The canonical SMILES for 2-[2-[(4-chlorophenyl)methyl]-4-(4-phenoxyphenyl)-1,3-thiazol-5-yl]acetic acid is O=C(O)Cc1sc(Cc2ccc(Cl)cc2)nc1-c1ccc(Oc2ccccc2)cc1.
What is the InChIKey of 2-[2-[(4-chlorophenyl)methyl]-4-(4-phenoxyphenyl)-1,3-thiazol-5-yl]acetic acid?
The InChIKey is FOBMKWHQGXMCSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18ClNO3S/c25-18-10-6-16(7-11-18)14-22-26-24(21(30-22)15-23(27)28)17-8-12-20(13-9-17)29-19-4-2-1-3-5-19/h1-13H,14-15H2,(H,27,28).
What are the key properties of 2-[2-[(4-chlorophenyl)methyl]-4-(4-phenoxyphenyl)-1,3-thiazol-5-yl]acetic acid?
2-[2-[(4-chlorophenyl)methyl]-4-(4-phenoxyphenyl)-1,3-thiazol-5-yl]acetic acid has a molecular weight of 435.93 g/mol, XLogP of 6.47, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(4-chlorophenyl)methyl]-4-(4-phenoxyphenyl)-1,3-thiazol-5-yl]acetic acid is sourced from PubChem (CID 46216756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).