2-[4-(3-fluorophenyl)-2-(4-methoxy-N-(4-methoxyphenyl)anilino)-1,3-thiazol-5-yl]acetic acid

C25H21FN2O4S — CID 16660291

IUPAC2-[4-(3-fluorophenyl)-2-(4-methoxy-N-(4-methoxyphenyl)anilino)-1,3-thiazol-5-yl]acetic acid
SMILESCOc1ccc(N(c2ccc(OC)cc2)c2nc(-c3cccc(F)c3)c(CC(=O)O)s2)cc1
InChIInChI=1S/C25H21FN2O4S/c1-31-20-10-6-18(7-11-20)28(19-8-12-21(32-2)13-9-19)25-27-24(22(33-25)15-23(29)30)16-4-3-5-17(26)14-16/h3-14H,15H2,1-2H3,(H,29,30)
InChIKeyYIOQGJGORVOHMD-UHFFFAOYSA-N
MW464.52 g/mol
LogP6.06
Rot. Bonds8

About 2-[4-(3-fluorophenyl)-2-(4-methoxy-N-(4-methoxyphenyl)anilino)-1,3-thiazol-5-yl]acetic acid

2-[4-(3-fluorophenyl)-2-(4-methoxy-N-(4-methoxyphenyl)anilino)-1,3-thiazol-5-yl]acetic acid (PubChem CID 16660291) has the molecular formula C25H21FN2O4S and a molecular weight of 464.52 g/mol. Its IUPAC name is 2-[4-(3-fluorophenyl)-2-(4-methoxy-N-(4-methoxyphenyl)anilino)-1,3-thiazol-5-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(3-fluorophenyl)-2-(4-methoxy-N-(4-methoxyphenyl)anilino)-1,3-thiazol-5-yl]acetic acid
PubChem CID16660291
Molecular FormulaC25H21FN2O4S
Molecular Weight464.52 g/mol
Exact Mass464.12
IUPAC Name2-[4-(3-fluorophenyl)-2-(4-methoxy-N-(4-methoxyphenyl)anilino)-1,3-thiazol-5-yl]acetic acid
SMILESCOc1ccc(N(c2ccc(OC)cc2)c2nc(-c3cccc(F)c3)c(CC(=O)O)s2)cc1
InChIInChI=1S/C25H21FN2O4S/c1-31-20-10-6-18(7-11-20)28(19-8-12-21(32-2)13-9-19)25-27-24(22(33-25)15-23(29)30)16-4-3-5-17(26)14-16/h3-14H,15H2,1-2H3,(H,29,30)
InChIKeyYIOQGJGORVOHMD-UHFFFAOYSA-N
XLogP6.06
TPSA71.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.52
LogP ≤ 56.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-fluorophenyl)-2-(4-methoxy-N-(4-methoxyphenyl)anilino)-1,3-thiazol-5-yl]acetic acid?
The IUPAC name of 2-[4-(3-fluorophenyl)-2-(4-methoxy-N-(4-methoxyphenyl)anilino)-1,3-thiazol-5-yl]acetic acid (CID 16660291) is 2-[4-(3-fluorophenyl)-2-(4-methoxy-N-(4-methoxyphenyl)anilino)-1,3-thiazol-5-yl]acetic acid.
What is the SMILES notation for 2-[4-(3-fluorophenyl)-2-(4-methoxy-N-(4-methoxyphenyl)anilino)-1,3-thiazol-5-yl]acetic acid?
The canonical SMILES for 2-[4-(3-fluorophenyl)-2-(4-methoxy-N-(4-methoxyphenyl)anilino)-1,3-thiazol-5-yl]acetic acid is COc1ccc(N(c2ccc(OC)cc2)c2nc(-c3cccc(F)c3)c(CC(=O)O)s2)cc1.
What is the InChIKey of 2-[4-(3-fluorophenyl)-2-(4-methoxy-N-(4-methoxyphenyl)anilino)-1,3-thiazol-5-yl]acetic acid?
The InChIKey is YIOQGJGORVOHMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21FN2O4S/c1-31-20-10-6-18(7-11-20)28(19-8-12-21(32-2)13-9-19)25-27-24(22(33-25)15-23(29)30)16-4-3-5-17(26)14-16/h3-14H,15H2,1-2H3,(H,29,30).
What are the key properties of 2-[4-(3-fluorophenyl)-2-(4-methoxy-N-(4-methoxyphenyl)anilino)-1,3-thiazol-5-yl]acetic acid?
2-[4-(3-fluorophenyl)-2-(4-methoxy-N-(4-methoxyphenyl)anilino)-1,3-thiazol-5-yl]acetic acid has a molecular weight of 464.52 g/mol, XLogP of 6.06, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-fluorophenyl)-2-(4-methoxy-N-(4-methoxyphenyl)anilino)-1,3-thiazol-5-yl]acetic acid is sourced from PubChem (CID 16660291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).