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

C15H14FNO3S — CID 82426892

IUPAC(E)-3-[2-[2-(4-fluorophenoxy)ethyl]-4-methyl-1,3-thiazol-5-yl]prop-2-enoic acid
SMILESCc1nc(CCOc2ccc(F)cc2)sc1/C=C/C(=O)O
InChIInChI=1S/C15H14FNO3S/c1-10-13(6-7-15(18)19)21-14(17-10)8-9-20-12-4-2-11(16)3-5-12/h2-7H,8-9H2,1H3,(H,18,19)/b7-6+
InChIKeyYXTYVDMFYJUCPO-VOTSOKGWSA-N
MW307.35 g/mol
LogP3.31
Rot. Bonds6

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

(E)-3-[2-[2-(4-fluorophenoxy)ethyl]-4-methyl-1,3-thiazol-5-yl]prop-2-enoic acid (PubChem CID 82426892) has the molecular formula C15H14FNO3S and a molecular weight of 307.35 g/mol. Its IUPAC name is (E)-3-[2-[2-(4-fluorophenoxy)ethyl]-4-methyl-1,3-thiazol-5-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-[2-(4-fluorophenoxy)ethyl]-4-methyl-1,3-thiazol-5-yl]prop-2-enoic acid
PubChem CID82426892
Molecular FormulaC15H14FNO3S
Molecular Weight307.35 g/mol
Exact Mass307.07
IUPAC Name(E)-3-[2-[2-(4-fluorophenoxy)ethyl]-4-methyl-1,3-thiazol-5-yl]prop-2-enoic acid
SMILESCc1nc(CCOc2ccc(F)cc2)sc1/C=C/C(=O)O
InChIInChI=1S/C15H14FNO3S/c1-10-13(6-7-15(18)19)21-14(17-10)8-9-20-12-4-2-11(16)3-5-12/h2-7H,8-9H2,1H3,(H,18,19)/b7-6+
InChIKeyYXTYVDMFYJUCPO-VOTSOKGWSA-N
XLogP3.31
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 53.31
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

2-[2-(4-fluorophenoxy)ethyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 82154144
(E)-3-[2-[2-(4-fluorophenoxy)ethyl]-1,3-thiazol-4-yl]prop-2-enoic acid
CID 82516312
(E)-3-[2-[(3,5-dimethylphenoxy)methyl]-4-methyl-1,3-thiazol-5-yl]prop-2-enoic acid
CID 82426141
3-[2-[3-(4-fluorophenoxy)propyl]-4-methyl-1,3-thiazol-5-yl]propanoic acid
CID 82154428
2-[2-[2-(4-fluorophenoxy)ethyl]-4-methyl-1,3-thiazol-5-yl]propan-2-ol
CID 82426889
2-[2-(4-fluorophenoxy)ethyl]-4-propyl-1,3-thiazole-5-carboxylic acid
CID 94760645
(E)-3-[2-[2-(4-chlorophenoxy)ethyl]-1,3-thiazol-4-yl]prop-2-enoic acid
CID 82516273
3-[4-methyl-2-[2-(4-methylphenoxy)ethyl]-1,3-thiazol-5-yl]propanoic acid
CID 82154423
(E)-3-[2-(3-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]prop-2-enoic acid
CID 116886491
2-[2-(4-fluorophenoxy)ethyl]-1,3-thiazole-5-carboxylic acid
CID 82191158
4-methyl-2-(2-naphthalen-2-yloxyethyl)-1,3-thiazole-5-carboxylic acid
CID 94760593
2-[4-methyl-2-(2-naphthalen-2-yloxyethyl)-1,3-thiazol-5-yl]acetic acid
CID 82154417

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-[2-(4-fluorophenoxy)ethyl]-4-methyl-1,3-thiazol-5-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[2-[2-(4-fluorophenoxy)ethyl]-4-methyl-1,3-thiazol-5-yl]prop-2-enoic acid (CID 82426892) is (E)-3-[2-[2-(4-fluorophenoxy)ethyl]-4-methyl-1,3-thiazol-5-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[2-[2-(4-fluorophenoxy)ethyl]-4-methyl-1,3-thiazol-5-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[2-[2-(4-fluorophenoxy)ethyl]-4-methyl-1,3-thiazol-5-yl]prop-2-enoic acid is Cc1nc(CCOc2ccc(F)cc2)sc1/C=C/C(=O)O.
What is the InChIKey of (E)-3-[2-[2-(4-fluorophenoxy)ethyl]-4-methyl-1,3-thiazol-5-yl]prop-2-enoic acid?
The InChIKey is YXTYVDMFYJUCPO-VOTSOKGWSA-N. The full InChI is InChI=1S/C15H14FNO3S/c1-10-13(6-7-15(18)19)21-14(17-10)8-9-20-12-4-2-11(16)3-5-12/h2-7H,8-9H2,1H3,(H,18,19)/b7-6+.
What are the key properties of (E)-3-[2-[2-(4-fluorophenoxy)ethyl]-4-methyl-1,3-thiazol-5-yl]prop-2-enoic acid?
(E)-3-[2-[2-(4-fluorophenoxy)ethyl]-4-methyl-1,3-thiazol-5-yl]prop-2-enoic acid has a molecular weight of 307.35 g/mol, XLogP of 3.31, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-[2-(4-fluorophenoxy)ethyl]-4-methyl-1,3-thiazol-5-yl]prop-2-enoic acid is sourced from PubChem (CID 82426892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).