(E)-2-(1,3-benzoxazol-2-ylsulfanyl)-3-(3-methoxyphenyl)prop-2-enoate

C17H12NO4S- — CID 8705642

IUPAC(E)-2-(1,3-benzoxazol-2-ylsulfanyl)-3-(3-methoxyphenyl)prop-2-enoate
SMILESCOc1cccc(/C=C(/Sc2nc3ccccc3o2)C(=O)[O-])c1
InChIInChI=1S/C17H13NO4S/c1-21-12-6-4-5-11(9-12)10-15(16(19)20)23-17-18-13-7-2-3-8-14(13)22-17/h2-10H,1H3,(H,19,20)/p-1/b15-10+
InChIKeyZSEBUSKGJUEDIC-XNTDXEJSSA-M
MW326.35 g/mol
LogP2.72
Rot. Bonds5

About (E)-2-(1,3-benzoxazol-2-ylsulfanyl)-3-(3-methoxyphenyl)prop-2-enoate

(E)-2-(1,3-benzoxazol-2-ylsulfanyl)-3-(3-methoxyphenyl)prop-2-enoate (PubChem CID 8705642) has the molecular formula C17H12NO4S- and a molecular weight of 326.35 g/mol. Its IUPAC name is (E)-2-(1,3-benzoxazol-2-ylsulfanyl)-3-(3-methoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name(E)-2-(1,3-benzoxazol-2-ylsulfanyl)-3-(3-methoxyphenyl)prop-2-enoate
PubChem CID8705642
Molecular FormulaC17H12NO4S-
Molecular Weight326.35 g/mol
Exact Mass326.05
IUPAC Name(E)-2-(1,3-benzoxazol-2-ylsulfanyl)-3-(3-methoxyphenyl)prop-2-enoate
SMILESCOc1cccc(/C=C(/Sc2nc3ccccc3o2)C(=O)[O-])c1
InChIInChI=1S/C17H13NO4S/c1-21-12-6-4-5-11(9-12)10-15(16(19)20)23-17-18-13-7-2-3-8-14(13)22-17/h2-10H,1H3,(H,19,20)/p-1/b15-10+
InChIKeyZSEBUSKGJUEDIC-XNTDXEJSSA-M
XLogP2.72
TPSA75.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.35
LogP ≤ 52.72
H-Bond Donors ≤ 50
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-phenylprop-2-enoic acid
CID 124657884
(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-(2,5-dimethoxyphenyl)prop-2-enoic acid
CID 8705557
(E)-2-(1,3-benzoxazol-2-ylsulfanyl)-3-(4-phenylmethoxyphenyl)prop-2-enoate
CID 8705502
(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-(2,3-dichlorophenyl)prop-2-enoate
CID 8705776
S-(1,3-benzoxazol-2-yl) 4-methoxybenzenecarbothioate
CID 804062
2-(1,3-benzoxazol-2-yl)-3-(3-methoxyphenyl)-1-(4-methylphenyl)prop-2-en-1-one
CID 4677416
2-[(E)-2-(3-methoxyphenyl)ethenyl]-1,3-benzoxazole
CID 18083407
(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-ethoxy-4-hydroxyphenyl)prop-2-enoic acid
CID 8705575
(Z)-2-(1,3-benzoxazol-2-ylsulfanyl)-3-(5-bromo-2-methoxyphenyl)prop-2-enoic acid
CID 8705621

Frequently Asked Questions

What is the IUPAC name of (E)-2-(1,3-benzoxazol-2-ylsulfanyl)-3-(3-methoxyphenyl)prop-2-enoate?
The IUPAC name of (E)-2-(1,3-benzoxazol-2-ylsulfanyl)-3-(3-methoxyphenyl)prop-2-enoate (CID 8705642) is (E)-2-(1,3-benzoxazol-2-ylsulfanyl)-3-(3-methoxyphenyl)prop-2-enoate.
What is the SMILES notation for (E)-2-(1,3-benzoxazol-2-ylsulfanyl)-3-(3-methoxyphenyl)prop-2-enoate?
The canonical SMILES for (E)-2-(1,3-benzoxazol-2-ylsulfanyl)-3-(3-methoxyphenyl)prop-2-enoate is COc1cccc(/C=C(/Sc2nc3ccccc3o2)C(=O)[O-])c1.
What is the InChIKey of (E)-2-(1,3-benzoxazol-2-ylsulfanyl)-3-(3-methoxyphenyl)prop-2-enoate?
The InChIKey is ZSEBUSKGJUEDIC-XNTDXEJSSA-M. The full InChI is InChI=1S/C17H13NO4S/c1-21-12-6-4-5-11(9-12)10-15(16(19)20)23-17-18-13-7-2-3-8-14(13)22-17/h2-10H,1H3,(H,19,20)/p-1/b15-10+.
What are the key properties of (E)-2-(1,3-benzoxazol-2-ylsulfanyl)-3-(3-methoxyphenyl)prop-2-enoate?
(E)-2-(1,3-benzoxazol-2-ylsulfanyl)-3-(3-methoxyphenyl)prop-2-enoate has a molecular weight of 326.35 g/mol, XLogP of 2.72, 5 rotatable bonds, 0 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-methoxyphenyl)prop-2-enoate is sourced from PubChem (CID 8705642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).