(3S)-3-[4-[[4-methyl-2-(4-methylphenyl)-1,3-thiazol-5-yl]methoxy]phenyl]-3-(2-methyl-1,2,4-triazol-3-yl)propanoic acid

C24H24N4O3S — CID 15603949

IUPAC(3S)-3-[4-[[4-methyl-2-(4-methylphenyl)-1,3-thiazol-5-yl]methoxy]phenyl]-3-(2-methyl-1,2,4-triazol-3-yl)propanoic acid
SMILESCc1ccc(-c2nc(C)c(COc3ccc([C@H](CC(=O)O)c4ncnn4C)cc3)s2)cc1
InChIInChI=1S/C24H24N4O3S/c1-15-4-6-18(7-5-15)24-27-16(2)21(32-24)13-31-19-10-8-17(9-11-19)20(12-22(29)30)23-25-14-26-28(23)3/h4-11,14,20H,12-13H2,1-3H3,(H,29,30)/t20-/m0/s1
InChIKeyBZPQXMHOWAKMAF-FQEVSTJZSA-N
MW448.55 g/mol
LogP4.74
Rot. Bonds8

About (3S)-3-[4-[[4-methyl-2-(4-methylphenyl)-1,3-thiazol-5-yl]methoxy]phenyl]-3-(2-methyl-1,2,4-triazol-3-yl)propanoic acid

(3S)-3-[4-[[4-methyl-2-(4-methylphenyl)-1,3-thiazol-5-yl]methoxy]phenyl]-3-(2-methyl-1,2,4-triazol-3-yl)propanoic acid (PubChem CID 15603949) has the molecular formula C24H24N4O3S and a molecular weight of 448.55 g/mol. Its IUPAC name is (3S)-3-[4-[[4-methyl-2-(4-methylphenyl)-1,3-thiazol-5-yl]methoxy]phenyl]-3-(2-methyl-1,2,4-triazol-3-yl)propanoic acid.

Molecular Properties

Compound Name(3S)-3-[4-[[4-methyl-2-(4-methylphenyl)-1,3-thiazol-5-yl]methoxy]phenyl]-3-(2-methyl-1,2,4-triazol-3-yl)propanoic acid
PubChem CID15603949
Molecular FormulaC24H24N4O3S
Molecular Weight448.55 g/mol
Exact Mass448.16
IUPAC Name(3S)-3-[4-[[4-methyl-2-(4-methylphenyl)-1,3-thiazol-5-yl]methoxy]phenyl]-3-(2-methyl-1,2,4-triazol-3-yl)propanoic acid
SMILESCc1ccc(-c2nc(C)c(COc3ccc([C@H](CC(=O)O)c4ncnn4C)cc3)s2)cc1
InChIInChI=1S/C24H24N4O3S/c1-15-4-6-18(7-5-15)24-27-16(2)21(32-24)13-31-19-10-8-17(9-11-19)20(12-22(29)30)23-25-14-26-28(23)3/h4-11,14,20H,12-13H2,1-3H3,(H,29,30)/t20-/m0/s1
InChIKeyBZPQXMHOWAKMAF-FQEVSTJZSA-N
XLogP4.74
TPSA90.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.55
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[4-[[4-methyl-2-(4-methylphenyl)-1,3-thiazol-5-yl]methoxy]phenyl]-3-(2-methyl-1,2,4-triazol-3-yl)propanoic acid?
The IUPAC name of (3S)-3-[4-[[4-methyl-2-(4-methylphenyl)-1,3-thiazol-5-yl]methoxy]phenyl]-3-(2-methyl-1,2,4-triazol-3-yl)propanoic acid (CID 15603949) is (3S)-3-[4-[[4-methyl-2-(4-methylphenyl)-1,3-thiazol-5-yl]methoxy]phenyl]-3-(2-methyl-1,2,4-triazol-3-yl)propanoic acid.
What is the SMILES notation for (3S)-3-[4-[[4-methyl-2-(4-methylphenyl)-1,3-thiazol-5-yl]methoxy]phenyl]-3-(2-methyl-1,2,4-triazol-3-yl)propanoic acid?
The canonical SMILES for (3S)-3-[4-[[4-methyl-2-(4-methylphenyl)-1,3-thiazol-5-yl]methoxy]phenyl]-3-(2-methyl-1,2,4-triazol-3-yl)propanoic acid is Cc1ccc(-c2nc(C)c(COc3ccc([C@H](CC(=O)O)c4ncnn4C)cc3)s2)cc1.
What is the InChIKey of (3S)-3-[4-[[4-methyl-2-(4-methylphenyl)-1,3-thiazol-5-yl]methoxy]phenyl]-3-(2-methyl-1,2,4-triazol-3-yl)propanoic acid?
The InChIKey is BZPQXMHOWAKMAF-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H24N4O3S/c1-15-4-6-18(7-5-15)24-27-16(2)21(32-24)13-31-19-10-8-17(9-11-19)20(12-22(29)30)23-25-14-26-28(23)3/h4-11,14,20H,12-13H2,1-3H3,(H,29,30)/t20-/m0/s1.
What are the key properties of (3S)-3-[4-[[4-methyl-2-(4-methylphenyl)-1,3-thiazol-5-yl]methoxy]phenyl]-3-(2-methyl-1,2,4-triazol-3-yl)propanoic acid?
(3S)-3-[4-[[4-methyl-2-(4-methylphenyl)-1,3-thiazol-5-yl]methoxy]phenyl]-3-(2-methyl-1,2,4-triazol-3-yl)propanoic acid has a molecular weight of 448.55 g/mol, XLogP of 4.74, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[4-[[4-methyl-2-(4-methylphenyl)-1,3-thiazol-5-yl]methoxy]phenyl]-3-(2-methyl-1,2,4-triazol-3-yl)propanoic acid is sourced from PubChem (CID 15603949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).