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

C24H17ClFNO2S — CID 11495838

IUPAC2-[2-[(4-chlorophenyl)-phenylmethyl]-4-(4-fluorophenyl)-1,3-thiazol-5-yl]acetic acid
SMILESO=C(O)Cc1sc(C(c2ccccc2)c2ccc(Cl)cc2)nc1-c1ccc(F)cc1
InChIInChI=1S/C24H17ClFNO2S/c25-18-10-6-16(7-11-18)22(15-4-2-1-3-5-15)24-27-23(20(30-24)14-21(28)29)17-8-12-19(26)13-9-17/h1-13,22H,14H2,(H,28,29)
InChIKeyRAJBDMPVCAZUIO-UHFFFAOYSA-N
MW437.92 g/mol
LogP6.41
Rot. Bonds6

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

2-[2-[(4-chlorophenyl)-phenylmethyl]-4-(4-fluorophenyl)-1,3-thiazol-5-yl]acetic acid (PubChem CID 11495838) has the molecular formula C24H17ClFNO2S and a molecular weight of 437.92 g/mol. Its IUPAC name is 2-[2-[(4-chlorophenyl)-phenylmethyl]-4-(4-fluorophenyl)-1,3-thiazol-5-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[(4-chlorophenyl)-phenylmethyl]-4-(4-fluorophenyl)-1,3-thiazol-5-yl]acetic acid
PubChem CID11495838
Molecular FormulaC24H17ClFNO2S
Molecular Weight437.92 g/mol
Exact Mass437.07
IUPAC Name2-[2-[(4-chlorophenyl)-phenylmethyl]-4-(4-fluorophenyl)-1,3-thiazol-5-yl]acetic acid
SMILESO=C(O)Cc1sc(C(c2ccccc2)c2ccc(Cl)cc2)nc1-c1ccc(F)cc1
InChIInChI=1S/C24H17ClFNO2S/c25-18-10-6-16(7-11-18)22(15-4-2-1-3-5-15)24-27-23(20(30-24)14-21(28)29)17-8-12-19(26)13-9-17/h1-13,22H,14H2,(H,28,29)
InChIKeyRAJBDMPVCAZUIO-UHFFFAOYSA-N
XLogP6.41
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.92
LogP ≤ 56.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4-chlorophenyl)-phenylmethyl]-4-(4-fluorophenyl)-1,3-thiazol-5-yl]acetic acid?
The IUPAC name of 2-[2-[(4-chlorophenyl)-phenylmethyl]-4-(4-fluorophenyl)-1,3-thiazol-5-yl]acetic acid (CID 11495838) is 2-[2-[(4-chlorophenyl)-phenylmethyl]-4-(4-fluorophenyl)-1,3-thiazol-5-yl]acetic acid.
What is the SMILES notation for 2-[2-[(4-chlorophenyl)-phenylmethyl]-4-(4-fluorophenyl)-1,3-thiazol-5-yl]acetic acid?
The canonical SMILES for 2-[2-[(4-chlorophenyl)-phenylmethyl]-4-(4-fluorophenyl)-1,3-thiazol-5-yl]acetic acid is O=C(O)Cc1sc(C(c2ccccc2)c2ccc(Cl)cc2)nc1-c1ccc(F)cc1.
What is the InChIKey of 2-[2-[(4-chlorophenyl)-phenylmethyl]-4-(4-fluorophenyl)-1,3-thiazol-5-yl]acetic acid?
The InChIKey is RAJBDMPVCAZUIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17ClFNO2S/c25-18-10-6-16(7-11-18)22(15-4-2-1-3-5-15)24-27-23(20(30-24)14-21(28)29)17-8-12-19(26)13-9-17/h1-13,22H,14H2,(H,28,29).
What are the key properties of 2-[2-[(4-chlorophenyl)-phenylmethyl]-4-(4-fluorophenyl)-1,3-thiazol-5-yl]acetic acid?
2-[2-[(4-chlorophenyl)-phenylmethyl]-4-(4-fluorophenyl)-1,3-thiazol-5-yl]acetic acid has a molecular weight of 437.92 g/mol, XLogP of 6.41, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(4-chlorophenyl)-phenylmethyl]-4-(4-fluorophenyl)-1,3-thiazol-5-yl]acetic acid is sourced from PubChem (CID 11495838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).