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

C16H17NO3S — CID 82426141

IUPAC(E)-3-[2-[(3,5-dimethylphenoxy)methyl]-4-methyl-1,3-thiazol-5-yl]prop-2-enoic acid
SMILESCc1cc(C)cc(OCc2nc(C)c(/C=C/C(=O)O)s2)c1
InChIInChI=1S/C16H17NO3S/c1-10-6-11(2)8-13(7-10)20-9-15-17-12(3)14(21-15)4-5-16(18)19/h4-8H,9H2,1-3H3,(H,18,19)/b5-4+
InChIKeyCKXNYXLXFKSSIO-SNAWJCMRSA-N
MW303.38 g/mol
LogP3.75
Rot. Bonds5

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

(E)-3-[2-[(3,5-dimethylphenoxy)methyl]-4-methyl-1,3-thiazol-5-yl]prop-2-enoic acid (PubChem CID 82426141) has the molecular formula C16H17NO3S and a molecular weight of 303.38 g/mol. Its IUPAC name is (E)-3-[2-[(3,5-dimethylphenoxy)methyl]-4-methyl-1,3-thiazol-5-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-[(3,5-dimethylphenoxy)methyl]-4-methyl-1,3-thiazol-5-yl]prop-2-enoic acid
PubChem CID82426141
Molecular FormulaC16H17NO3S
Molecular Weight303.38 g/mol
Exact Mass303.09
IUPAC Name(E)-3-[2-[(3,5-dimethylphenoxy)methyl]-4-methyl-1,3-thiazol-5-yl]prop-2-enoic acid
SMILESCc1cc(C)cc(OCc2nc(C)c(/C=C/C(=O)O)s2)c1
InChIInChI=1S/C16H17NO3S/c1-10-6-11(2)8-13(7-10)20-9-15-17-12(3)14(21-15)4-5-16(18)19/h4-8H,9H2,1-3H3,(H,18,19)/b5-4+
InChIKeyCKXNYXLXFKSSIO-SNAWJCMRSA-N
XLogP3.75
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.38
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-[2-(4-fluorophenoxy)ethyl]-4-methyl-1,3-thiazol-5-yl]prop-2-enoic acid
CID 82426892
(E)-3-[4-[(3,5-dimethylphenyl)methoxy]phenyl]prop-2-enoic acid
CID 61029647
(E)-3-[4-ethyl-2-(methoxymethyl)-1,3-thiazol-5-yl]prop-2-enoic acid
CID 82430387
(E)-3-[4-methyl-2-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazol-5-yl]prop-2-enoic acid
CID 82427524
(E)-3-[4-cyclopropyl-2-(methoxymethyl)-1,3-thiazol-5-yl]prop-2-enoic acid
CID 82437516
[2-[(3,5-dimethylphenoxy)methyl]-4-propan-2-yl-1,3-thiazol-5-yl]methanol
CID 82434228
N-(3,5-dimethylphenyl)-4-methyl-2-[(4-methylphenoxy)methyl]-1,3-thiazole-5-carboxamide
CID 50753382
(E)-3-[4-methyl-2-[2-(4-methylpiperidin-1-yl)ethyl]-1,3-thiazol-5-yl]prop-2-enoic acid
CID 82427705
3-[3-[2-(3,5-dimethylphenoxy)ethoxy]-4-methoxyphenyl]prop-2-enoic acid
CID 20991814
4-methyl-2-(phenoxymethyl)-1,3-thiazole-5-carboxylic acid;hydrochloride
CID 18593832
N-cyclopropyl-4-methyl-2-[(3-methylphenoxy)methyl]-1,3-thiazole-5-carboxamide
CID 16957722
2-[(3,5-dimethylphenoxy)methyl]-N-[2-(3-phenylprop-2-enoylamino)ethyl]-1,3-thiazole-4-carboxamide
CID 71958162

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-[(3,5-dimethylphenoxy)methyl]-4-methyl-1,3-thiazol-5-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[2-[(3,5-dimethylphenoxy)methyl]-4-methyl-1,3-thiazol-5-yl]prop-2-enoic acid (CID 82426141) is (E)-3-[2-[(3,5-dimethylphenoxy)methyl]-4-methyl-1,3-thiazol-5-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[2-[(3,5-dimethylphenoxy)methyl]-4-methyl-1,3-thiazol-5-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[2-[(3,5-dimethylphenoxy)methyl]-4-methyl-1,3-thiazol-5-yl]prop-2-enoic acid is Cc1cc(C)cc(OCc2nc(C)c(/C=C/C(=O)O)s2)c1.
What is the InChIKey of (E)-3-[2-[(3,5-dimethylphenoxy)methyl]-4-methyl-1,3-thiazol-5-yl]prop-2-enoic acid?
The InChIKey is CKXNYXLXFKSSIO-SNAWJCMRSA-N. The full InChI is InChI=1S/C16H17NO3S/c1-10-6-11(2)8-13(7-10)20-9-15-17-12(3)14(21-15)4-5-16(18)19/h4-8H,9H2,1-3H3,(H,18,19)/b5-4+.
What are the key properties of (E)-3-[2-[(3,5-dimethylphenoxy)methyl]-4-methyl-1,3-thiazol-5-yl]prop-2-enoic acid?
(E)-3-[2-[(3,5-dimethylphenoxy)methyl]-4-methyl-1,3-thiazol-5-yl]prop-2-enoic acid has a molecular weight of 303.38 g/mol, XLogP of 3.75, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-[(3,5-dimethylphenoxy)methyl]-4-methyl-1,3-thiazol-5-yl]prop-2-enoic acid is sourced from PubChem (CID 82426141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).