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

C24H18ClNO3S — CID 46229890

IUPAC2-[4-(4-chlorophenyl)-2-[(2-phenoxyphenyl)methyl]-1,3-thiazol-5-yl]acetic acid
SMILESO=C(O)Cc1sc(Cc2ccccc2Oc2ccccc2)nc1-c1ccc(Cl)cc1
InChIInChI=1S/C24H18ClNO3S/c25-18-12-10-16(11-13-18)24-21(15-23(27)28)30-22(26-24)14-17-6-4-5-9-20(17)29-19-7-2-1-3-8-19/h1-13H,14-15H2,(H,27,28)
InChIKeyXABTYDRBGWHHBM-UHFFFAOYSA-N
MW435.93 g/mol
LogP6.47
Rot. Bonds7

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

2-[4-(4-chlorophenyl)-2-[(2-phenoxyphenyl)methyl]-1,3-thiazol-5-yl]acetic acid (PubChem CID 46229890) has the molecular formula C24H18ClNO3S and a molecular weight of 435.93 g/mol. Its IUPAC name is 2-[4-(4-chlorophenyl)-2-[(2-phenoxyphenyl)methyl]-1,3-thiazol-5-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(4-chlorophenyl)-2-[(2-phenoxyphenyl)methyl]-1,3-thiazol-5-yl]acetic acid
PubChem CID46229890
Molecular FormulaC24H18ClNO3S
Molecular Weight435.93 g/mol
Exact Mass435.07
IUPAC Name2-[4-(4-chlorophenyl)-2-[(2-phenoxyphenyl)methyl]-1,3-thiazol-5-yl]acetic acid
SMILESO=C(O)Cc1sc(Cc2ccccc2Oc2ccccc2)nc1-c1ccc(Cl)cc1
InChIInChI=1S/C24H18ClNO3S/c25-18-12-10-16(11-13-18)24-21(15-23(27)28)30-22(26-24)14-17-6-4-5-9-20(17)29-19-7-2-1-3-8-19/h1-13H,14-15H2,(H,27,28)
InChIKeyXABTYDRBGWHHBM-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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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-chlorophenyl)-2-[(2-phenoxyphenyl)methyl]-1,3-thiazol-5-yl]acetic acid?
The IUPAC name of 2-[4-(4-chlorophenyl)-2-[(2-phenoxyphenyl)methyl]-1,3-thiazol-5-yl]acetic acid (CID 46229890) is 2-[4-(4-chlorophenyl)-2-[(2-phenoxyphenyl)methyl]-1,3-thiazol-5-yl]acetic acid.
What is the SMILES notation for 2-[4-(4-chlorophenyl)-2-[(2-phenoxyphenyl)methyl]-1,3-thiazol-5-yl]acetic acid?
The canonical SMILES for 2-[4-(4-chlorophenyl)-2-[(2-phenoxyphenyl)methyl]-1,3-thiazol-5-yl]acetic acid is O=C(O)Cc1sc(Cc2ccccc2Oc2ccccc2)nc1-c1ccc(Cl)cc1.
What is the InChIKey of 2-[4-(4-chlorophenyl)-2-[(2-phenoxyphenyl)methyl]-1,3-thiazol-5-yl]acetic acid?
The InChIKey is XABTYDRBGWHHBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18ClNO3S/c25-18-12-10-16(11-13-18)24-21(15-23(27)28)30-22(26-24)14-17-6-4-5-9-20(17)29-19-7-2-1-3-8-19/h1-13H,14-15H2,(H,27,28).
What are the key properties of 2-[4-(4-chlorophenyl)-2-[(2-phenoxyphenyl)methyl]-1,3-thiazol-5-yl]acetic acid?
2-[4-(4-chlorophenyl)-2-[(2-phenoxyphenyl)methyl]-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-[4-(4-chlorophenyl)-2-[(2-phenoxyphenyl)methyl]-1,3-thiazol-5-yl]acetic acid is sourced from PubChem (CID 46229890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).