(E)-2-(1,3-benzoxazol-2-ylsulfanyl)-3-(4-phenylmethoxyphenyl)prop-2-enoate

C23H16NO4S- — CID 8705502

IUPAC(E)-2-(1,3-benzoxazol-2-ylsulfanyl)-3-(4-phenylmethoxyphenyl)prop-2-enoate
SMILESO=C([O-])/C(=C\c1ccc(OCc2ccccc2)cc1)Sc1nc2ccccc2o1
InChIInChI=1S/C23H17NO4S/c25-22(26)21(29-23-24-19-8-4-5-9-20(19)28-23)14-16-10-12-18(13-11-16)27-15-17-6-2-1-3-7-17/h1-14H,15H2,(H,25,26)/p-1/b21-14+
InChIKeyGKGHNDFITXTJOW-KGENOOAVSA-M
MW402.45 g/mol
LogP4.29
Rot. Bonds7

About (E)-2-(1,3-benzoxazol-2-ylsulfanyl)-3-(4-phenylmethoxyphenyl)prop-2-enoate

(E)-2-(1,3-benzoxazol-2-ylsulfanyl)-3-(4-phenylmethoxyphenyl)prop-2-enoate (PubChem CID 8705502) has the molecular formula C23H16NO4S- and a molecular weight of 402.45 g/mol. Its IUPAC name is (E)-2-(1,3-benzoxazol-2-ylsulfanyl)-3-(4-phenylmethoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name(E)-2-(1,3-benzoxazol-2-ylsulfanyl)-3-(4-phenylmethoxyphenyl)prop-2-enoate
PubChem CID8705502
Molecular FormulaC23H16NO4S-
Molecular Weight402.45 g/mol
Exact Mass402.08
IUPAC Name(E)-2-(1,3-benzoxazol-2-ylsulfanyl)-3-(4-phenylmethoxyphenyl)prop-2-enoate
SMILESO=C([O-])/C(=C\c1ccc(OCc2ccccc2)cc1)Sc1nc2ccccc2o1
InChIInChI=1S/C23H17NO4S/c25-22(26)21(29-23-24-19-8-4-5-9-20(19)28-23)14-16-10-12-18(13-11-16)27-15-17-6-2-1-3-7-17/h1-14H,15H2,(H,25,26)/p-1/b21-14+
InChIKeyGKGHNDFITXTJOW-KGENOOAVSA-M
XLogP4.29
TPSA75.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.45
LogP ≤ 54.29
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

(E)-2-(1,3-benzoxazol-2-ylsulfanyl)-3-[4-(2-ethoxy-2-oxoethoxy)phenyl]prop-2-enoate
CID 8705743
(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-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-nitrophenyl)prop-2-enoic acid
CID 8705629
(Z)-3-[4-[(4-cyanophenyl)methoxy]phenyl]-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]prop-2-enoate
CID 8706719
2-[4-[(Z)-2-(1,3-benzoxazol-2-yl)-2-chloroethenyl]phenoxy]acetate
CID 9039035
(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-(2,3-dichlorophenyl)prop-2-enoate
CID 8705776
(Z)-2-(1,3-benzoxazol-2-ylsulfanyl)but-2-enedioic acid
CID 70435645
2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(Z)-[4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]acetamide
CID 39757047
(E)-2-(1,3-benzoxazol-2-ylsulfanyl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid
CID 8705641

Frequently Asked Questions

What is the IUPAC name of (E)-2-(1,3-benzoxazol-2-ylsulfanyl)-3-(4-phenylmethoxyphenyl)prop-2-enoate?
The IUPAC name of (E)-2-(1,3-benzoxazol-2-ylsulfanyl)-3-(4-phenylmethoxyphenyl)prop-2-enoate (CID 8705502) is (E)-2-(1,3-benzoxazol-2-ylsulfanyl)-3-(4-phenylmethoxyphenyl)prop-2-enoate.
What is the SMILES notation for (E)-2-(1,3-benzoxazol-2-ylsulfanyl)-3-(4-phenylmethoxyphenyl)prop-2-enoate?
The canonical SMILES for (E)-2-(1,3-benzoxazol-2-ylsulfanyl)-3-(4-phenylmethoxyphenyl)prop-2-enoate is O=C([O-])/C(=C\c1ccc(OCc2ccccc2)cc1)Sc1nc2ccccc2o1.
What is the InChIKey of (E)-2-(1,3-benzoxazol-2-ylsulfanyl)-3-(4-phenylmethoxyphenyl)prop-2-enoate?
The InChIKey is GKGHNDFITXTJOW-KGENOOAVSA-M. The full InChI is InChI=1S/C23H17NO4S/c25-22(26)21(29-23-24-19-8-4-5-9-20(19)28-23)14-16-10-12-18(13-11-16)27-15-17-6-2-1-3-7-17/h1-14H,15H2,(H,25,26)/p-1/b21-14+.
What are the key properties of (E)-2-(1,3-benzoxazol-2-ylsulfanyl)-3-(4-phenylmethoxyphenyl)prop-2-enoate?
(E)-2-(1,3-benzoxazol-2-ylsulfanyl)-3-(4-phenylmethoxyphenyl)prop-2-enoate has a molecular weight of 402.45 g/mol, XLogP of 4.29, 7 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-(4-phenylmethoxyphenyl)prop-2-enoate is sourced from PubChem (CID 8705502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).