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

C15H15NO3S — CID 82440093

IUPAC(E)-3-[2-benzyl-4-(methoxymethyl)-1,3-thiazol-5-yl]prop-2-enoic acid
SMILESCOCc1nc(Cc2ccccc2)sc1/C=C/C(=O)O
InChIInChI=1S/C15H15NO3S/c1-19-10-12-13(7-8-15(17)18)20-14(16-12)9-11-5-3-2-4-6-11/h2-8H,9-10H2,1H3,(H,17,18)/b8-7+
InChIKeyUMYWNDULKIJVJZ-BQYQJAHWSA-N
MW289.36 g/mol
LogP2.98
Rot. Bonds6

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

(E)-3-[2-benzyl-4-(methoxymethyl)-1,3-thiazol-5-yl]prop-2-enoic acid (PubChem CID 82440093) has the molecular formula C15H15NO3S and a molecular weight of 289.36 g/mol. Its IUPAC name is (E)-3-[2-benzyl-4-(methoxymethyl)-1,3-thiazol-5-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-benzyl-4-(methoxymethyl)-1,3-thiazol-5-yl]prop-2-enoic acid
PubChem CID82440093
Molecular FormulaC15H15NO3S
Molecular Weight289.36 g/mol
Exact Mass289.08
IUPAC Name(E)-3-[2-benzyl-4-(methoxymethyl)-1,3-thiazol-5-yl]prop-2-enoic acid
SMILESCOCc1nc(Cc2ccccc2)sc1/C=C/C(=O)O
InChIInChI=1S/C15H15NO3S/c1-19-10-12-13(7-8-15(17)18)20-14(16-12)9-11-5-3-2-4-6-11/h2-8H,9-10H2,1H3,(H,17,18)/b8-7+
InChIKeyUMYWNDULKIJVJZ-BQYQJAHWSA-N
XLogP2.98
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.36
LogP ≤ 52.98
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-[4-ethyl-2-(methoxymethyl)-1,3-thiazol-5-yl]prop-2-enoic acid
CID 82430387
[2-benzyl-4-(methoxymethyl)-1,3-thiazol-5-yl]methanamine
CID 82440089
(E)-3-[2-(dimethylamino)-4-(methoxymethyl)-1,3-thiazol-5-yl]prop-2-enoic acid
CID 82441781
(E)-3-[4-ethyl-2-[(2-methoxyphenyl)methyl]-1,3-thiazol-5-yl]prop-2-enoic acid
CID 82428418
(E)-3-[4-(methoxymethyl)-2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]prop-2-enoic acid
CID 82441920
(E)-3-[4-cyclopropyl-2-(methoxymethyl)-1,3-thiazol-5-yl]prop-2-enoic acid
CID 82437516
(E)-3-[4-cyclopropyl-2-(2-phenylethyl)-1,3-thiazol-5-yl]prop-2-enoic acid
CID 82438178
4-benzyl-2-(2-methoxyethyl)-1,3-thiazole-5-carboxylic acid
CID 82226825
(E)-3-[2-(2-methoxyphenyl)-4-propyl-1,3-thiazol-5-yl]prop-2-enoic acid
CID 82432592
[4-(methoxymethyl)-2-(pyridin-4-ylmethyl)-1,3-thiazol-5-yl]methanamine
CID 114361593
(E)-3-[2-(2-ethoxyphenyl)-4-ethyl-1,3-thiazol-5-yl]prop-2-enoic acid
CID 82430008
(E)-3-[2-[2-(dimethylamino)ethyl]-4-propyl-1,3-thiazol-5-yl]prop-2-enoic acid
CID 82433094

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-benzyl-4-(methoxymethyl)-1,3-thiazol-5-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[2-benzyl-4-(methoxymethyl)-1,3-thiazol-5-yl]prop-2-enoic acid (CID 82440093) is (E)-3-[2-benzyl-4-(methoxymethyl)-1,3-thiazol-5-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[2-benzyl-4-(methoxymethyl)-1,3-thiazol-5-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[2-benzyl-4-(methoxymethyl)-1,3-thiazol-5-yl]prop-2-enoic acid is COCc1nc(Cc2ccccc2)sc1/C=C/C(=O)O.
What is the InChIKey of (E)-3-[2-benzyl-4-(methoxymethyl)-1,3-thiazol-5-yl]prop-2-enoic acid?
The InChIKey is UMYWNDULKIJVJZ-BQYQJAHWSA-N. The full InChI is InChI=1S/C15H15NO3S/c1-19-10-12-13(7-8-15(17)18)20-14(16-12)9-11-5-3-2-4-6-11/h2-8H,9-10H2,1H3,(H,17,18)/b8-7+.
What are the key properties of (E)-3-[2-benzyl-4-(methoxymethyl)-1,3-thiazol-5-yl]prop-2-enoic acid?
(E)-3-[2-benzyl-4-(methoxymethyl)-1,3-thiazol-5-yl]prop-2-enoic acid has a molecular weight of 289.36 g/mol, XLogP of 2.98, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-benzyl-4-(methoxymethyl)-1,3-thiazol-5-yl]prop-2-enoic acid is sourced from PubChem (CID 82440093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).