(E)-3-[4-methoxy-2-(1,3-thiazol-5-ylmethoxy)phenyl]prop-2-enoic acid

C14H13NO4S — CID 115979059

IUPAC(E)-3-[4-methoxy-2-(1,3-thiazol-5-ylmethoxy)phenyl]prop-2-enoic acid
SMILESCOc1ccc(/C=C/C(=O)O)c(OCc2cncs2)c1
InChIInChI=1S/C14H13NO4S/c1-18-11-4-2-10(3-5-14(16)17)13(6-11)19-8-12-7-15-9-20-12/h2-7,9H,8H2,1H3,(H,16,17)/b5-3+
InChIKeyNHHPXGPNIMDSEQ-HWKANZROSA-N
MW291.33 g/mol
LogP2.83
Rot. Bonds6

About (E)-3-[4-methoxy-2-(1,3-thiazol-5-ylmethoxy)phenyl]prop-2-enoic acid

(E)-3-[4-methoxy-2-(1,3-thiazol-5-ylmethoxy)phenyl]prop-2-enoic acid (PubChem CID 115979059) has the molecular formula C14H13NO4S and a molecular weight of 291.33 g/mol. Its IUPAC name is (E)-3-[4-methoxy-2-(1,3-thiazol-5-ylmethoxy)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-methoxy-2-(1,3-thiazol-5-ylmethoxy)phenyl]prop-2-enoic acid
PubChem CID115979059
Molecular FormulaC14H13NO4S
Molecular Weight291.33 g/mol
Exact Mass291.06
IUPAC Name(E)-3-[4-methoxy-2-(1,3-thiazol-5-ylmethoxy)phenyl]prop-2-enoic acid
SMILESCOc1ccc(/C=C/C(=O)O)c(OCc2cncs2)c1
InChIInChI=1S/C14H13NO4S/c1-18-11-4-2-10(3-5-14(16)17)13(6-11)19-8-12-7-15-9-20-12/h2-7,9H,8H2,1H3,(H,16,17)/b5-3+
InChIKeyNHHPXGPNIMDSEQ-HWKANZROSA-N
XLogP2.83
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.33
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[4-methoxy-2-(1,3-thiazol-5-ylmethoxy)phenyl]ethanone
CID 112640642
5-methoxy-2-(1,3-thiazol-5-ylmethoxy)benzaldehyde
CID 112640692
(E)-3-[5-(1,3-thiazol-5-ylmethoxy)-2-pyridinyl]prop-2-enoic acid
CID 112641188
[4-methoxy-2-(1,3-thiazol-5-ylmethoxy)phenyl]methanol
CID 112641042
5-[[2-(bromomethyl)-5-methoxyphenoxy]methyl]-1,3-thiazole
CID 112641147
3-[2-(cyclopentylmethoxy)-4-methoxyphenyl]prop-2-enoic acid
CID 76898220
3-[2-(2-cyclopropylethoxy)-4-methoxyphenyl]prop-2-enoic acid
CID 77073969
3-[4-methoxy-2-(2-thiophen-3-ylethoxy)phenyl]prop-2-enoic acid
CID 77016425
1-[4-methoxy-2-(1,3-thiazol-5-ylmethoxy)phenyl]-N-methylmethanamine
CID 112640362
2-[4-methoxy-2-(1,3-thiazol-5-ylmethoxy)phenyl]ethanamine
CID 112643613
3-[5-methoxy-2-(pyrimidin-2-ylmethoxy)phenyl]prop-2-enoic acid
CID 76954491
(E)-3-[3-bromo-2-(1,3-thiazol-5-ylmethoxy)phenyl]prop-2-enoic acid
CID 112641183

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-methoxy-2-(1,3-thiazol-5-ylmethoxy)phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-methoxy-2-(1,3-thiazol-5-ylmethoxy)phenyl]prop-2-enoic acid (CID 115979059) is (E)-3-[4-methoxy-2-(1,3-thiazol-5-ylmethoxy)phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-methoxy-2-(1,3-thiazol-5-ylmethoxy)phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-methoxy-2-(1,3-thiazol-5-ylmethoxy)phenyl]prop-2-enoic acid is COc1ccc(/C=C/C(=O)O)c(OCc2cncs2)c1.
What is the InChIKey of (E)-3-[4-methoxy-2-(1,3-thiazol-5-ylmethoxy)phenyl]prop-2-enoic acid?
The InChIKey is NHHPXGPNIMDSEQ-HWKANZROSA-N. The full InChI is InChI=1S/C14H13NO4S/c1-18-11-4-2-10(3-5-14(16)17)13(6-11)19-8-12-7-15-9-20-12/h2-7,9H,8H2,1H3,(H,16,17)/b5-3+.
What are the key properties of (E)-3-[4-methoxy-2-(1,3-thiazol-5-ylmethoxy)phenyl]prop-2-enoic acid?
(E)-3-[4-methoxy-2-(1,3-thiazol-5-ylmethoxy)phenyl]prop-2-enoic acid has a molecular weight of 291.33 g/mol, XLogP of 2.83, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-methoxy-2-(1,3-thiazol-5-ylmethoxy)phenyl]prop-2-enoic acid is sourced from PubChem (CID 115979059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).