(E)-2-(1,3-benzoxazol-2-ylsulfanyl)-3-(3-methoxy-4-prop-2-ynoxyphenyl)prop-2-enoic acid

C20H15NO5S — CID 8705749

IUPAC(E)-2-(1,3-benzoxazol-2-ylsulfanyl)-3-(3-methoxy-4-prop-2-ynoxyphenyl)prop-2-enoic acid
SMILESC#CCOc1ccc(/C=C(/Sc2nc3ccccc3o2)C(=O)O)cc1OC
InChIInChI=1S/C20H15NO5S/c1-3-10-25-16-9-8-13(11-17(16)24-2)12-18(19(22)23)27-20-21-14-6-4-5-7-15(14)26-20/h1,4-9,11-12H,10H2,2H3,(H,22,23)/b18-12+
InChIKeyLDFLLJSJBOBVGX-LDADJPATSA-N
MW381.41 g/mol
LogP4.07
Rot. Bonds7

About (E)-2-(1,3-benzoxazol-2-ylsulfanyl)-3-(3-methoxy-4-prop-2-ynoxyphenyl)prop-2-enoic acid

(E)-2-(1,3-benzoxazol-2-ylsulfanyl)-3-(3-methoxy-4-prop-2-ynoxyphenyl)prop-2-enoic acid (PubChem CID 8705749) has the molecular formula C20H15NO5S and a molecular weight of 381.41 g/mol. Its IUPAC name is (E)-2-(1,3-benzoxazol-2-ylsulfanyl)-3-(3-methoxy-4-prop-2-ynoxyphenyl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-2-(1,3-benzoxazol-2-ylsulfanyl)-3-(3-methoxy-4-prop-2-ynoxyphenyl)prop-2-enoic acid
PubChem CID8705749
Molecular FormulaC20H15NO5S
Molecular Weight381.41 g/mol
Exact Mass381.07
IUPAC Name(E)-2-(1,3-benzoxazol-2-ylsulfanyl)-3-(3-methoxy-4-prop-2-ynoxyphenyl)prop-2-enoic acid
SMILESC#CCOc1ccc(/C=C(/Sc2nc3ccccc3o2)C(=O)O)cc1OC
InChIInChI=1S/C20H15NO5S/c1-3-10-25-16-9-8-13(11-17(16)24-2)12-18(19(22)23)27-20-21-14-6-4-5-7-15(14)26-20/h1,4-9,11-12H,10H2,2H3,(H,22,23)/b18-12+
InChIKeyLDFLLJSJBOBVGX-LDADJPATSA-N
XLogP4.07
TPSA81.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.41
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(E)-2-(1,3-benzoxazol-2-ylsulfanyl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid
CID 8705641
(E)-2-(1,3-benzoxazol-2-ylsulfanyl)-3-(3-ethoxy-4-hydroxyphenyl)prop-2-enoic acid
CID 8705575
(Z)-2-(1,3-benzoxazol-2-ylsulfanyl)-3-(2,5-dimethoxyphenyl)prop-2-enoic acid
CID 8705557
(Z)-2-(1,3-benzoxazol-2-ylsulfanyl)-3-phenylprop-2-enoic acid
CID 124657884
(Z)-2-(1,3-benzoxazol-2-ylsulfanyl)-3-(5-bromo-2-methoxyphenyl)prop-2-enoic acid
CID 8705621
(E)-2-(1,3-benzoxazol-2-ylsulfanyl)-3-[4-(cyanomethoxy)phenyl]prop-2-enoic acid
CID 8705747
(Z)-2-(1,3-benzoxazol-2-ylsulfanyl)-3-(5-chloro-2-methoxyphenyl)prop-2-enoic acid
CID 8705732
(Z)-2-(1,3-benzoxazol-2-ylsulfanyl)-3-(4-propan-2-yloxyphenyl)prop-2-enoic acid
CID 124658030
(Z)-3-(3,4-dimethoxyphenyl)-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]prop-2-enoic acid
CID 8706422
(E)-2-(1,3-benzoxazol-2-ylsulfanyl)-3-(4-nitrophenyl)prop-2-enoic acid
CID 8705629
(E)-2-(1,3-benzoxazol-2-ylsulfanyl)-3-(3-methoxyphenyl)prop-2-enoate
CID 8705642
(Z)-2-(1,3-benzoxazol-2-ylsulfanyl)but-2-enedioic acid
CID 70435645

Frequently Asked Questions

What is the IUPAC name of (E)-2-(1,3-benzoxazol-2-ylsulfanyl)-3-(3-methoxy-4-prop-2-ynoxyphenyl)prop-2-enoic acid?
The IUPAC name of (E)-2-(1,3-benzoxazol-2-ylsulfanyl)-3-(3-methoxy-4-prop-2-ynoxyphenyl)prop-2-enoic acid (CID 8705749) is (E)-2-(1,3-benzoxazol-2-ylsulfanyl)-3-(3-methoxy-4-prop-2-ynoxyphenyl)prop-2-enoic acid.
What is the SMILES notation for (E)-2-(1,3-benzoxazol-2-ylsulfanyl)-3-(3-methoxy-4-prop-2-ynoxyphenyl)prop-2-enoic acid?
The canonical SMILES for (E)-2-(1,3-benzoxazol-2-ylsulfanyl)-3-(3-methoxy-4-prop-2-ynoxyphenyl)prop-2-enoic acid is C#CCOc1ccc(/C=C(/Sc2nc3ccccc3o2)C(=O)O)cc1OC.
What is the InChIKey of (E)-2-(1,3-benzoxazol-2-ylsulfanyl)-3-(3-methoxy-4-prop-2-ynoxyphenyl)prop-2-enoic acid?
The InChIKey is LDFLLJSJBOBVGX-LDADJPATSA-N. The full InChI is InChI=1S/C20H15NO5S/c1-3-10-25-16-9-8-13(11-17(16)24-2)12-18(19(22)23)27-20-21-14-6-4-5-7-15(14)26-20/h1,4-9,11-12H,10H2,2H3,(H,22,23)/b18-12+.
What are the key properties of (E)-2-(1,3-benzoxazol-2-ylsulfanyl)-3-(3-methoxy-4-prop-2-ynoxyphenyl)prop-2-enoic acid?
(E)-2-(1,3-benzoxazol-2-ylsulfanyl)-3-(3-methoxy-4-prop-2-ynoxyphenyl)prop-2-enoic acid has a molecular weight of 381.41 g/mol, XLogP of 4.07, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(1,3-benzoxazol-2-ylsulfanyl)-3-(3-methoxy-4-prop-2-ynoxyphenyl)prop-2-enoic acid is sourced from PubChem (CID 8705749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).