2-(3-amino-4-phenoxyphenyl)-4-methyl-1,3-thiazole-5-carboxylic acid

C17H14N2O3S — CID 151518393

IUPAC2-(3-amino-4-phenoxyphenyl)-4-methyl-1,3-thiazole-5-carboxylic acid
SMILESCc1nc(-c2ccc(Oc3ccccc3)c(N)c2)sc1C(=O)O
InChIInChI=1S/C17H14N2O3S/c1-10-15(17(20)21)23-16(19-10)11-7-8-14(13(18)9-11)22-12-5-3-2-4-6-12/h2-9H,18H2,1H3,(H,20,21)
InChIKeyPTYGIBHCFSOCJB-UHFFFAOYSA-N
MW326.38 g/mol
LogP4.19
Rot. Bonds4

About 2-(3-amino-4-phenoxyphenyl)-4-methyl-1,3-thiazole-5-carboxylic acid

2-(3-amino-4-phenoxyphenyl)-4-methyl-1,3-thiazole-5-carboxylic acid (PubChem CID 151518393) has the molecular formula C17H14N2O3S and a molecular weight of 326.38 g/mol. Its IUPAC name is 2-(3-amino-4-phenoxyphenyl)-4-methyl-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-(3-amino-4-phenoxyphenyl)-4-methyl-1,3-thiazole-5-carboxylic acid
PubChem CID151518393
Molecular FormulaC17H14N2O3S
Molecular Weight326.38 g/mol
Exact Mass326.07
IUPAC Name2-(3-amino-4-phenoxyphenyl)-4-methyl-1,3-thiazole-5-carboxylic acid
SMILESCc1nc(-c2ccc(Oc3ccccc3)c(N)c2)sc1C(=O)O
InChIInChI=1S/C17H14N2O3S/c1-10-15(17(20)21)23-16(19-10)11-7-8-14(13(18)9-11)22-12-5-3-2-4-6-12/h2-9H,18H2,1H3,(H,20,21)
InChIKeyPTYGIBHCFSOCJB-UHFFFAOYSA-N
XLogP4.19
TPSA85.44 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.38
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-[4-(2-methoxyphenoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 20984655
2-(3-amino-4-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxylic acid;hydrochloride
CID 82545832
2-(3-aminophenyl)-4-methyl-1,3-thiazole-5-carboxylic acid
CID 58326660
2-(3-chloro-4-methylphenyl)-4-methyl-1,3-thiazole-5-carboxylic acid
CID 106817940
2-(3-ethoxy-4-methoxyphenyl)-4-methyl-1,3-thiazole-5-carboxylic acid
CID 20991152
4-methyl-2-[3-(2-phenylethoxy)phenyl]-1,3-thiazole-5-carboxylic acid
CID 20991003
2-[4-methoxy-3-[2-(2-methylphenoxy)ethoxy]phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 20990695
2-[3-carboxy-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 46849410
2-[3-amino-4-(2-ethoxy-2-oxoethyl)sulfanylphenyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 110823572
2-[4-[(3-methoxyphenoxy)methyl]phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 4980611
2-(4-amino-5,6-difluoronaphthalen-2-yl)-4-methyl-1,3-thiazole-5-carboxylic acid
CID 89076614
[4-[2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazole-5-carbonyl]piperazin-1-yl]-phenylmethanone
CID 46491157

Frequently Asked Questions

What is the IUPAC name of 2-(3-amino-4-phenoxyphenyl)-4-methyl-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-(3-amino-4-phenoxyphenyl)-4-methyl-1,3-thiazole-5-carboxylic acid (CID 151518393) is 2-(3-amino-4-phenoxyphenyl)-4-methyl-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-(3-amino-4-phenoxyphenyl)-4-methyl-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-(3-amino-4-phenoxyphenyl)-4-methyl-1,3-thiazole-5-carboxylic acid is Cc1nc(-c2ccc(Oc3ccccc3)c(N)c2)sc1C(=O)O.
What is the InChIKey of 2-(3-amino-4-phenoxyphenyl)-4-methyl-1,3-thiazole-5-carboxylic acid?
The InChIKey is PTYGIBHCFSOCJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O3S/c1-10-15(17(20)21)23-16(19-10)11-7-8-14(13(18)9-11)22-12-5-3-2-4-6-12/h2-9H,18H2,1H3,(H,20,21).
What are the key properties of 2-(3-amino-4-phenoxyphenyl)-4-methyl-1,3-thiazole-5-carboxylic acid?
2-(3-amino-4-phenoxyphenyl)-4-methyl-1,3-thiazole-5-carboxylic acid has a molecular weight of 326.38 g/mol, XLogP of 4.19, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-amino-4-phenoxyphenyl)-4-methyl-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 151518393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).