(E)-2-(1,3-benzoxazol-2-ylsulfanyl)-3-(3-ethoxy-4-hydroxyphenyl)prop-2-enoic acid

C18H15NO5S — CID 8705575

IUPAC(E)-2-(1,3-benzoxazol-2-ylsulfanyl)-3-(3-ethoxy-4-hydroxyphenyl)prop-2-enoic acid
SMILESCCOc1cc(/C=C(/Sc2nc3ccccc3o2)C(=O)O)ccc1O
InChIInChI=1S/C18H15NO5S/c1-2-23-15-9-11(7-8-13(15)20)10-16(17(21)22)25-18-19-12-5-3-4-6-14(12)24-18/h3-10,20H,2H2,1H3,(H,21,22)/b16-10+
InChIKeyDRIORZDNGMDEOE-MHWRWJLKSA-N
MW357.39 g/mol
LogP4.15
Rot. Bonds6

About (E)-2-(1,3-benzoxazol-2-ylsulfanyl)-3-(3-ethoxy-4-hydroxyphenyl)prop-2-enoic acid

(E)-2-(1,3-benzoxazol-2-ylsulfanyl)-3-(3-ethoxy-4-hydroxyphenyl)prop-2-enoic acid (PubChem CID 8705575) has the molecular formula C18H15NO5S and a molecular weight of 357.39 g/mol. Its IUPAC name is (E)-2-(1,3-benzoxazol-2-ylsulfanyl)-3-(3-ethoxy-4-hydroxyphenyl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-2-(1,3-benzoxazol-2-ylsulfanyl)-3-(3-ethoxy-4-hydroxyphenyl)prop-2-enoic acid
PubChem CID8705575
Molecular FormulaC18H15NO5S
Molecular Weight357.39 g/mol
Exact Mass357.07
IUPAC Name(E)-2-(1,3-benzoxazol-2-ylsulfanyl)-3-(3-ethoxy-4-hydroxyphenyl)prop-2-enoic acid
SMILESCCOc1cc(/C=C(/Sc2nc3ccccc3o2)C(=O)O)ccc1O
InChIInChI=1S/C18H15NO5S/c1-2-23-15-9-11(7-8-13(15)20)10-16(17(21)22)25-18-19-12-5-3-4-6-14(12)24-18/h3-10,20H,2H2,1H3,(H,21,22)/b16-10+
InChIKeyDRIORZDNGMDEOE-MHWRWJLKSA-N
XLogP4.15
TPSA92.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.39
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', '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-methoxy-4-prop-2-ynoxyphenyl)prop-2-enoic acid
CID 8705749
(Z)-2-(1,3-benzoxazol-2-ylsulfanyl)-3-phenylprop-2-enoic acid
CID 124657884
(Z)-2-(1,3-benzoxazol-2-ylsulfanyl)-3-(4-propan-2-yloxyphenyl)prop-2-enoic acid
CID 124658030
(E)-2-(1,3-benzoxazol-2-ylsulfanyl)-3-[4-(cyanomethoxy)phenyl]prop-2-enoic acid
CID 8705747
(E)-2-(1,3-benzoxazol-2-ylsulfanyl)-3-(4-nitrophenyl)prop-2-enoic acid
CID 8705629
(Z)-2-(1,3-benzoxazol-2-ylsulfanyl)-3-(2,5-dimethoxyphenyl)prop-2-enoic acid
CID 8705557
(E)-2-(1,3-benzoxazol-2-ylsulfanyl)-3-[4-(2-ethoxy-2-oxoethoxy)phenyl]prop-2-enoate
CID 8705743
(Z)-2-(1,3-benzoxazol-2-ylsulfanyl)-3-(5-bromo-2-methoxyphenyl)prop-2-enoic acid
CID 8705621
(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)but-2-enedioic acid
CID 70435645
(E)-2-(1,3-benzoxazol-2-ylsulfanyl)-3-(4-phenylmethoxyphenyl)prop-2-enoate
CID 8705502

Frequently Asked Questions

What is the IUPAC name of (E)-2-(1,3-benzoxazol-2-ylsulfanyl)-3-(3-ethoxy-4-hydroxyphenyl)prop-2-enoic acid?
The IUPAC name of (E)-2-(1,3-benzoxazol-2-ylsulfanyl)-3-(3-ethoxy-4-hydroxyphenyl)prop-2-enoic acid (CID 8705575) is (E)-2-(1,3-benzoxazol-2-ylsulfanyl)-3-(3-ethoxy-4-hydroxyphenyl)prop-2-enoic acid.
What is the SMILES notation for (E)-2-(1,3-benzoxazol-2-ylsulfanyl)-3-(3-ethoxy-4-hydroxyphenyl)prop-2-enoic acid?
The canonical SMILES for (E)-2-(1,3-benzoxazol-2-ylsulfanyl)-3-(3-ethoxy-4-hydroxyphenyl)prop-2-enoic acid is CCOc1cc(/C=C(/Sc2nc3ccccc3o2)C(=O)O)ccc1O.
What is the InChIKey of (E)-2-(1,3-benzoxazol-2-ylsulfanyl)-3-(3-ethoxy-4-hydroxyphenyl)prop-2-enoic acid?
The InChIKey is DRIORZDNGMDEOE-MHWRWJLKSA-N. The full InChI is InChI=1S/C18H15NO5S/c1-2-23-15-9-11(7-8-13(15)20)10-16(17(21)22)25-18-19-12-5-3-4-6-14(12)24-18/h3-10,20H,2H2,1H3,(H,21,22)/b16-10+.
What are the key properties of (E)-2-(1,3-benzoxazol-2-ylsulfanyl)-3-(3-ethoxy-4-hydroxyphenyl)prop-2-enoic acid?
(E)-2-(1,3-benzoxazol-2-ylsulfanyl)-3-(3-ethoxy-4-hydroxyphenyl)prop-2-enoic acid has a molecular weight of 357.39 g/mol, XLogP of 4.15, 6 rotatable bonds, 2 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-ethoxy-4-hydroxyphenyl)prop-2-enoic acid is sourced from PubChem (CID 8705575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).