(Z)-2-(1,3-benzoxazol-2-ylsulfanyl)-3-(2,5-dimethoxyphenyl)prop-2-enoic acid

C18H15NO5S — CID 8705557

IUPAC(Z)-2-(1,3-benzoxazol-2-ylsulfanyl)-3-(2,5-dimethoxyphenyl)prop-2-enoic acid
SMILESCOc1ccc(OC)c(/C=C(\Sc2nc3ccccc3o2)C(=O)O)c1
InChIInChI=1S/C18H15NO5S/c1-22-12-7-8-14(23-2)11(9-12)10-16(17(20)21)25-18-19-13-5-3-4-6-15(13)24-18/h3-10H,1-2H3,(H,20,21)/b16-10-
InChIKeyCOKBBYACBUMKEI-YBEGLDIGSA-N
MW357.39 g/mol
LogP4.06
Rot. Bonds6

About (Z)-2-(1,3-benzoxazol-2-ylsulfanyl)-3-(2,5-dimethoxyphenyl)prop-2-enoic acid

(Z)-2-(1,3-benzoxazol-2-ylsulfanyl)-3-(2,5-dimethoxyphenyl)prop-2-enoic acid (PubChem CID 8705557) has the molecular formula C18H15NO5S and a molecular weight of 357.39 g/mol. Its IUPAC name is (Z)-2-(1,3-benzoxazol-2-ylsulfanyl)-3-(2,5-dimethoxyphenyl)prop-2-enoic acid.

Molecular Properties

Compound Name(Z)-2-(1,3-benzoxazol-2-ylsulfanyl)-3-(2,5-dimethoxyphenyl)prop-2-enoic acid
PubChem CID8705557
Molecular FormulaC18H15NO5S
Molecular Weight357.39 g/mol
Exact Mass357.07
IUPAC Name(Z)-2-(1,3-benzoxazol-2-ylsulfanyl)-3-(2,5-dimethoxyphenyl)prop-2-enoic acid
SMILESCOc1ccc(OC)c(/C=C(\Sc2nc3ccccc3o2)C(=O)O)c1
InChIInChI=1S/C18H15NO5S/c1-22-12-7-8-14(23-2)11(9-12)10-16(17(20)21)25-18-19-13-5-3-4-6-15(13)24-18/h3-10H,1-2H3,(H,20,21)/b16-10-
InChIKeyCOKBBYACBUMKEI-YBEGLDIGSA-N
XLogP4.06
TPSA81.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.39
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(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
(E)-2-(1,3-benzoxazol-2-ylsulfanyl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid
CID 8705641
(Z)-2-(1,3-benzoxazol-2-ylsulfanyl)-3-phenylprop-2-enoic acid
CID 124657884
(E)-2-(1,3-benzoxazol-2-ylsulfanyl)-3-(3-methoxy-4-prop-2-ynoxyphenyl)prop-2-enoic acid
CID 8705749
(E)-2-(1,3-benzoxazol-2-ylsulfanyl)-3-(3-methoxyphenyl)prop-2-enoate
CID 8705642
(Z)-2-(1,3-benzoxazol-2-ylsulfanyl)-3-(4-propan-2-yloxyphenyl)prop-2-enoic acid
CID 124658030
S-(1,3-benzoxazol-2-yl) 4-methoxybenzenecarbothioate
CID 804062
(Z)-2-(1,3-benzoxazol-2-ylsulfanyl)but-2-enedioic acid
CID 70435645
2-(1,3-benzoxazol-2-yl)-3-(2,5-dimethoxyphenyl)prop-2-enenitrile
CID 5132314
(E)-2-(1,3-benzoxazol-2-ylsulfanyl)-3-(3-ethoxy-4-hydroxyphenyl)prop-2-enoic acid
CID 8705575
(E)-2-(1,3-benzoxazol-2-ylsulfanyl)-3-[4-(cyanomethoxy)phenyl]prop-2-enoic acid
CID 8705747

Frequently Asked Questions

What is the IUPAC name of (Z)-2-(1,3-benzoxazol-2-ylsulfanyl)-3-(2,5-dimethoxyphenyl)prop-2-enoic acid?
The IUPAC name of (Z)-2-(1,3-benzoxazol-2-ylsulfanyl)-3-(2,5-dimethoxyphenyl)prop-2-enoic acid (CID 8705557) is (Z)-2-(1,3-benzoxazol-2-ylsulfanyl)-3-(2,5-dimethoxyphenyl)prop-2-enoic acid.
What is the SMILES notation for (Z)-2-(1,3-benzoxazol-2-ylsulfanyl)-3-(2,5-dimethoxyphenyl)prop-2-enoic acid?
The canonical SMILES for (Z)-2-(1,3-benzoxazol-2-ylsulfanyl)-3-(2,5-dimethoxyphenyl)prop-2-enoic acid is COc1ccc(OC)c(/C=C(\Sc2nc3ccccc3o2)C(=O)O)c1.
What is the InChIKey of (Z)-2-(1,3-benzoxazol-2-ylsulfanyl)-3-(2,5-dimethoxyphenyl)prop-2-enoic acid?
The InChIKey is COKBBYACBUMKEI-YBEGLDIGSA-N. The full InChI is InChI=1S/C18H15NO5S/c1-22-12-7-8-14(23-2)11(9-12)10-16(17(20)21)25-18-19-13-5-3-4-6-15(13)24-18/h3-10H,1-2H3,(H,20,21)/b16-10-.
What are the key properties of (Z)-2-(1,3-benzoxazol-2-ylsulfanyl)-3-(2,5-dimethoxyphenyl)prop-2-enoic acid?
(Z)-2-(1,3-benzoxazol-2-ylsulfanyl)-3-(2,5-dimethoxyphenyl)prop-2-enoic acid has a molecular weight of 357.39 g/mol, XLogP of 4.06, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-(1,3-benzoxazol-2-ylsulfanyl)-3-(2,5-dimethoxyphenyl)prop-2-enoic acid is sourced from PubChem (CID 8705557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).