(E)-3-[2-(3-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]prop-2-enoic acid

C13H10FNO2S — CID 116886491

IUPAC(E)-3-[2-(3-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]prop-2-enoic acid
SMILESCc1nc(-c2cccc(F)c2)sc1/C=C/C(=O)O
InChIInChI=1S/C13H10FNO2S/c1-8-11(5-6-12(16)17)18-13(15-8)9-3-2-4-10(14)7-9/h2-7H,1H3,(H,16,17)/b6-5+
InChIKeyZUCRXWBNFPKLJY-AATRIKPKSA-N
MW263.29 g/mol
LogP3.36
Rot. Bonds3

About (E)-3-[2-(3-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]prop-2-enoic acid

(E)-3-[2-(3-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]prop-2-enoic acid (PubChem CID 116886491) has the molecular formula C13H10FNO2S and a molecular weight of 263.29 g/mol. Its IUPAC name is (E)-3-[2-(3-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-(3-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]prop-2-enoic acid
PubChem CID116886491
Molecular FormulaC13H10FNO2S
Molecular Weight263.29 g/mol
Exact Mass263.04
IUPAC Name(E)-3-[2-(3-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]prop-2-enoic acid
SMILESCc1nc(-c2cccc(F)c2)sc1/C=C/C(=O)O
InChIInChI=1S/C13H10FNO2S/c1-8-11(5-6-12(16)17)18-13(15-8)9-3-2-4-10(14)7-9/h2-7H,1H3,(H,16,17)/b6-5+
InChIKeyZUCRXWBNFPKLJY-AATRIKPKSA-N
XLogP3.36
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.29
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(3-fluorophenyl)-4-methyl-1,3-thiazol-5-ol
CID 116886109
(E)-3-[2-(3-ethoxyphenyl)-4-ethyl-1,3-thiazol-5-yl]prop-2-enoic acid
CID 82430052
(E)-3-[2-[2-(4-fluorophenoxy)ethyl]-4-methyl-1,3-thiazol-5-yl]prop-2-enoic acid
CID 82426892
1-[2-(3-fluorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]piperidine-4-carboxylic acid
CID 51053925
1-[2-(3-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]-N-methylethanamine
CID 61287800
2-(3-fluorophenyl)-5-methyl-1,3-thiazol-4-amine
CID 83107881
N'-[2-(3-fluorophenyl)acetyl]-4-methyl-2-phenyl-1,3-thiazole-5-carbohydrazide
CID 9418648
(2S)-2-[[2-(3-fluorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]-4-methylsulfanylbutanoic acid
CID 51053759
2-[4-methyl-2-(3-methylphenyl)-1,3-thiazol-5-yl]-2-oxoacetaldehyde
CID 12748654
2-[2-(3-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]propan-1-amine
CID 116884603
N-[5-(3-fluorophenyl)-1,3,4-thiadiazol-2-yl]-N,2-dimethylpropanamide
CID 1444827
N-[2-[2-(3-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]ethyl]cyclopentanecarboxamide
CID 7518160

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-(3-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[2-(3-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]prop-2-enoic acid (CID 116886491) is (E)-3-[2-(3-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[2-(3-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[2-(3-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]prop-2-enoic acid is Cc1nc(-c2cccc(F)c2)sc1/C=C/C(=O)O.
What is the InChIKey of (E)-3-[2-(3-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]prop-2-enoic acid?
The InChIKey is ZUCRXWBNFPKLJY-AATRIKPKSA-N. The full InChI is InChI=1S/C13H10FNO2S/c1-8-11(5-6-12(16)17)18-13(15-8)9-3-2-4-10(14)7-9/h2-7H,1H3,(H,16,17)/b6-5+.
What are the key properties of (E)-3-[2-(3-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]prop-2-enoic acid?
(E)-3-[2-(3-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]prop-2-enoic acid has a molecular weight of 263.29 g/mol, XLogP of 3.36, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-(3-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]prop-2-enoic acid is sourced from PubChem (CID 116886491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).