(3-bromo-4-methoxyphenyl)methyl (E)-3-(1,3-thiazol-2-yl)prop-2-enoate

C14H12BrNO3S — CID 55995508

IUPAC(3-bromo-4-methoxyphenyl)methyl (E)-3-(1,3-thiazol-2-yl)prop-2-enoate
SMILESCOc1ccc(COC(=O)/C=C/c2nccs2)cc1Br
InChIInChI=1S/C14H12BrNO3S/c1-18-12-3-2-10(8-11(12)15)9-19-14(17)5-4-13-16-6-7-20-13/h2-8H,9H2,1H3/b5-4+
InChIKeyRJVVAVLCBBNRNN-SNAWJCMRSA-N
MW354.23 g/mol
LogP3.67
Rot. Bonds5

About (3-bromo-4-methoxyphenyl)methyl (E)-3-(1,3-thiazol-2-yl)prop-2-enoate

(3-bromo-4-methoxyphenyl)methyl (E)-3-(1,3-thiazol-2-yl)prop-2-enoate (PubChem CID 55995508) has the molecular formula C14H12BrNO3S and a molecular weight of 354.23 g/mol. Its IUPAC name is (3-bromo-4-methoxyphenyl)methyl (E)-3-(1,3-thiazol-2-yl)prop-2-enoate.

Molecular Properties

Compound Name(3-bromo-4-methoxyphenyl)methyl (E)-3-(1,3-thiazol-2-yl)prop-2-enoate
PubChem CID55995508
Molecular FormulaC14H12BrNO3S
Molecular Weight354.23 g/mol
Exact Mass352.97
IUPAC Name(3-bromo-4-methoxyphenyl)methyl (E)-3-(1,3-thiazol-2-yl)prop-2-enoate
SMILESCOc1ccc(COC(=O)/C=C/c2nccs2)cc1Br
InChIInChI=1S/C14H12BrNO3S/c1-18-12-3-2-10(8-11(12)15)9-19-14(17)5-4-13-16-6-7-20-13/h2-8H,9H2,1H3/b5-4+
InChIKeyRJVVAVLCBBNRNN-SNAWJCMRSA-N
XLogP3.67
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.23
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

benzyl 3-(1,3-thiazol-2-yl)prop-2-enoate
CID 131749659
ethane;ethyl (E)-3-(1,3-thiazol-2-yl)prop-2-enoate
CID 145121193
3-[(3-bromo-4-methoxyphenyl)methoxy]thiophene-2-carboxylic acid
CID 63336501
(3,4-dimethoxyphenyl)methyl (E)-3-(3-bromophenyl)prop-2-enoate
CID 9097097
(4-bromo-2,5-dimethoxyphenyl)methyl (E)-3-thiophen-2-ylprop-2-enoate
CID 8649028
(2,5-dichloro-3-phenylimidazol-4-yl)methyl (E)-3-(1,3-thiazol-2-yl)prop-2-enoate
CID 75405446
(3,4-dimethoxyphenyl)methyl (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate
CID 9097003
(E)-N-[(1R)-1-(4-ethoxy-3-methoxyphenyl)ethyl]-3-(1,3-thiazol-2-yl)prop-2-enamide
CID 94660157
(4-hydroxy-3-methoxyphenyl)methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 175420100
(2-bromo-4,5-dimethoxyphenyl)methyl (E)-3-thiophen-2-ylprop-2-enoate
CID 9061154
ethyl (2E,4E,6E)-7-(1,3-thiazol-2-yl)hepta-2,4,6-trienoate
CID 162647645
4-[(3-bromo-4-methoxyphenyl)methoxy]-3-methoxybenzoic acid
CID 45397817

Frequently Asked Questions

What is the IUPAC name of (3-bromo-4-methoxyphenyl)methyl (E)-3-(1,3-thiazol-2-yl)prop-2-enoate?
The IUPAC name of (3-bromo-4-methoxyphenyl)methyl (E)-3-(1,3-thiazol-2-yl)prop-2-enoate (CID 55995508) is (3-bromo-4-methoxyphenyl)methyl (E)-3-(1,3-thiazol-2-yl)prop-2-enoate.
What is the SMILES notation for (3-bromo-4-methoxyphenyl)methyl (E)-3-(1,3-thiazol-2-yl)prop-2-enoate?
The canonical SMILES for (3-bromo-4-methoxyphenyl)methyl (E)-3-(1,3-thiazol-2-yl)prop-2-enoate is COc1ccc(COC(=O)/C=C/c2nccs2)cc1Br.
What is the InChIKey of (3-bromo-4-methoxyphenyl)methyl (E)-3-(1,3-thiazol-2-yl)prop-2-enoate?
The InChIKey is RJVVAVLCBBNRNN-SNAWJCMRSA-N. The full InChI is InChI=1S/C14H12BrNO3S/c1-18-12-3-2-10(8-11(12)15)9-19-14(17)5-4-13-16-6-7-20-13/h2-8H,9H2,1H3/b5-4+.
What are the key properties of (3-bromo-4-methoxyphenyl)methyl (E)-3-(1,3-thiazol-2-yl)prop-2-enoate?
(3-bromo-4-methoxyphenyl)methyl (E)-3-(1,3-thiazol-2-yl)prop-2-enoate has a molecular weight of 354.23 g/mol, XLogP of 3.67, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromo-4-methoxyphenyl)methyl (E)-3-(1,3-thiazol-2-yl)prop-2-enoate is sourced from PubChem (CID 55995508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).