(E)-3-[4-(3-fluoro-4-methoxyphenyl)-2-methyl-1,3-thiazol-5-yl]but-2-enoic acid

C15H14FNO3S — CID 110447088

IUPAC(E)-3-[4-(3-fluoro-4-methoxyphenyl)-2-methyl-1,3-thiazol-5-yl]but-2-enoic acid
SMILESCOc1ccc(-c2nc(C)sc2/C(C)=C/C(=O)O)cc1F
InChIInChI=1S/C15H14FNO3S/c1-8(6-13(18)19)15-14(17-9(2)21-15)10-4-5-12(20-3)11(16)7-10/h4-7H,1-3H3,(H,18,19)/b8-6+
InChIKeyXIQZYIBXQCXESH-SOFGYWHQSA-N
MW307.35 g/mol
LogP3.75
Rot. Bonds4

About (E)-3-[4-(3-fluoro-4-methoxyphenyl)-2-methyl-1,3-thiazol-5-yl]but-2-enoic acid

(E)-3-[4-(3-fluoro-4-methoxyphenyl)-2-methyl-1,3-thiazol-5-yl]but-2-enoic acid (PubChem CID 110447088) has the molecular formula C15H14FNO3S and a molecular weight of 307.35 g/mol. Its IUPAC name is (E)-3-[4-(3-fluoro-4-methoxyphenyl)-2-methyl-1,3-thiazol-5-yl]but-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-(3-fluoro-4-methoxyphenyl)-2-methyl-1,3-thiazol-5-yl]but-2-enoic acid
PubChem CID110447088
Molecular FormulaC15H14FNO3S
Molecular Weight307.35 g/mol
Exact Mass307.07
IUPAC Name(E)-3-[4-(3-fluoro-4-methoxyphenyl)-2-methyl-1,3-thiazol-5-yl]but-2-enoic acid
SMILESCOc1ccc(-c2nc(C)sc2/C(C)=C/C(=O)O)cc1F
InChIInChI=1S/C15H14FNO3S/c1-8(6-13(18)19)15-14(17-9(2)21-15)10-4-5-12(20-3)11(16)7-10/h4-7H,1-3H3,(H,18,19)/b8-6+
InChIKeyXIQZYIBXQCXESH-SOFGYWHQSA-N
XLogP3.75
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-[2-methyl-4-(3-methylphenyl)-1,3-thiazol-5-yl]but-2-enoic acid
CID 82544118
4-[5-[(E)-1-carboxyprop-1-en-2-yl]-2-methyl-1,3-thiazol-4-yl]benzoic acid
CID 110447066
(E)-3-[5-(3-fluoro-4-methoxyphenyl)thiophen-2-yl]but-2-enoic acid
CID 82543862
(E)-3-[2-methyl-4-(2,3,4-trifluorophenyl)-1,3-thiazol-5-yl]but-2-enoic acid
CID 110447102
4-(3-chloro-4-methoxyphenyl)-2-methyl-1,3-thiazole-5-carboxylic acid
CID 94703596
[4-(3-fluoro-4-methoxyphenyl)-2-methyl-1,3-thiazol-5-yl]methanamine
CID 82049536
4-(4-chloro-3-methoxyphenyl)-2-methyl-1,3-thiazole-5-carboxylic acid
CID 174768563
methyl (E)-3-[4-(2-methoxyphenyl)-2-methyl-1,3-thiazol-5-yl]but-2-enoate
CID 110447202
2-[4-(3-fluoro-4-methoxyphenyl)-2-methyl-1,3-oxazol-5-yl]acetic acid
CID 82133676
N-[4-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-2-yl]-2,4-dimethyl-1,3-thiazole-5-carboxamide
CID 27993274
methyl (E)-3-[3-(3-fluoro-4-methoxyphenyl)-4-methoxyphenyl]but-2-enoate
CID 110447278
2-(3-fluoro-4-methoxyphenyl)-4-propan-2-yl-1,3-thiazole-5-carboxylic acid
CID 98032866

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(3-fluoro-4-methoxyphenyl)-2-methyl-1,3-thiazol-5-yl]but-2-enoic acid?
The IUPAC name of (E)-3-[4-(3-fluoro-4-methoxyphenyl)-2-methyl-1,3-thiazol-5-yl]but-2-enoic acid (CID 110447088) is (E)-3-[4-(3-fluoro-4-methoxyphenyl)-2-methyl-1,3-thiazol-5-yl]but-2-enoic acid.
What is the SMILES notation for (E)-3-[4-(3-fluoro-4-methoxyphenyl)-2-methyl-1,3-thiazol-5-yl]but-2-enoic acid?
The canonical SMILES for (E)-3-[4-(3-fluoro-4-methoxyphenyl)-2-methyl-1,3-thiazol-5-yl]but-2-enoic acid is COc1ccc(-c2nc(C)sc2/C(C)=C/C(=O)O)cc1F.
What is the InChIKey of (E)-3-[4-(3-fluoro-4-methoxyphenyl)-2-methyl-1,3-thiazol-5-yl]but-2-enoic acid?
The InChIKey is XIQZYIBXQCXESH-SOFGYWHQSA-N. The full InChI is InChI=1S/C15H14FNO3S/c1-8(6-13(18)19)15-14(17-9(2)21-15)10-4-5-12(20-3)11(16)7-10/h4-7H,1-3H3,(H,18,19)/b8-6+.
What are the key properties of (E)-3-[4-(3-fluoro-4-methoxyphenyl)-2-methyl-1,3-thiazol-5-yl]but-2-enoic acid?
(E)-3-[4-(3-fluoro-4-methoxyphenyl)-2-methyl-1,3-thiazol-5-yl]but-2-enoic acid has a molecular weight of 307.35 g/mol, XLogP of 3.75, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(3-fluoro-4-methoxyphenyl)-2-methyl-1,3-thiazol-5-yl]but-2-enoic acid is sourced from PubChem (CID 110447088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).