(E)-2-(1,3-benzoxazol-2-ylsulfanyl)-3-[4-(2-ethoxy-2-oxoethoxy)phenyl]prop-2-enoate

C20H16NO6S- — CID 8705743

IUPAC(E)-2-(1,3-benzoxazol-2-ylsulfanyl)-3-[4-(2-ethoxy-2-oxoethoxy)phenyl]prop-2-enoate
SMILESCCOC(=O)COc1ccc(/C=C(/Sc2nc3ccccc3o2)C(=O)[O-])cc1
InChIInChI=1S/C20H17NO6S/c1-2-25-18(22)12-26-14-9-7-13(8-10-14)11-17(19(23)24)28-20-21-15-5-3-4-6-16(15)27-20/h3-11H,2,12H2,1H3,(H,23,24)/p-1/b17-11+
InChIKeyRRRCSDNGYNCZGL-GZTJUZNOSA-M
MW398.42 g/mol
LogP2.65
Rot. Bonds8

About (E)-2-(1,3-benzoxazol-2-ylsulfanyl)-3-[4-(2-ethoxy-2-oxoethoxy)phenyl]prop-2-enoate

(E)-2-(1,3-benzoxazol-2-ylsulfanyl)-3-[4-(2-ethoxy-2-oxoethoxy)phenyl]prop-2-enoate (PubChem CID 8705743) has the molecular formula C20H16NO6S- and a molecular weight of 398.42 g/mol. Its IUPAC name is (E)-2-(1,3-benzoxazol-2-ylsulfanyl)-3-[4-(2-ethoxy-2-oxoethoxy)phenyl]prop-2-enoate.

Molecular Properties

Compound Name(E)-2-(1,3-benzoxazol-2-ylsulfanyl)-3-[4-(2-ethoxy-2-oxoethoxy)phenyl]prop-2-enoate
PubChem CID8705743
Molecular FormulaC20H16NO6S-
Molecular Weight398.42 g/mol
Exact Mass398.07
IUPAC Name(E)-2-(1,3-benzoxazol-2-ylsulfanyl)-3-[4-(2-ethoxy-2-oxoethoxy)phenyl]prop-2-enoate
SMILESCCOC(=O)COc1ccc(/C=C(/Sc2nc3ccccc3o2)C(=O)[O-])cc1
InChIInChI=1S/C20H17NO6S/c1-2-25-18(22)12-26-14-9-7-13(8-10-14)11-17(19(23)24)28-20-21-15-5-3-4-6-16(15)27-20/h3-11H,2,12H2,1H3,(H,23,24)/p-1/b17-11+
InChIKeyRRRCSDNGYNCZGL-GZTJUZNOSA-M
XLogP2.65
TPSA101.69 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.42
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-phenylmethoxyphenyl)prop-2-enoate
CID 8705502
(E)-2-(1,3-benzoxazol-2-ylsulfanyl)-3-(3-methoxyphenyl)prop-2-enoate
CID 8705642
(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-(4-propan-2-yloxyphenyl)prop-2-enoic acid
CID 124658030
2-[4-[(Z)-2-(1,3-benzoxazol-2-yl)-2-chloroethenyl]phenoxy]acetate
CID 9039035
(Z)-2-(1,3-benzoxazol-2-ylsulfanyl)-3-phenylprop-2-enoic acid
CID 124657884
(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-nitrophenyl)prop-2-enoic acid
CID 8705629
(Z)-2-(1,3-benzoxazol-2-ylsulfanyl)-3-(2,3-dichlorophenyl)prop-2-enoate
CID 8705776
(Z)-2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-3-(4-ethoxyphenyl)prop-2-enoate
CID 8705888
(E)-2-(1,3-benzoxazol-2-ylsulfanyl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid
CID 8705641
(E)-1-[4-[3-(1,3-benzoxazol-2-ylsulfanyl)propoxy]phenyl]-3-(4-methoxyphenyl)prop-2-en-1-one
CID 170694508

Frequently Asked Questions

What is the IUPAC name of (E)-2-(1,3-benzoxazol-2-ylsulfanyl)-3-[4-(2-ethoxy-2-oxoethoxy)phenyl]prop-2-enoate?
The IUPAC name of (E)-2-(1,3-benzoxazol-2-ylsulfanyl)-3-[4-(2-ethoxy-2-oxoethoxy)phenyl]prop-2-enoate (CID 8705743) is (E)-2-(1,3-benzoxazol-2-ylsulfanyl)-3-[4-(2-ethoxy-2-oxoethoxy)phenyl]prop-2-enoate.
What is the SMILES notation for (E)-2-(1,3-benzoxazol-2-ylsulfanyl)-3-[4-(2-ethoxy-2-oxoethoxy)phenyl]prop-2-enoate?
The canonical SMILES for (E)-2-(1,3-benzoxazol-2-ylsulfanyl)-3-[4-(2-ethoxy-2-oxoethoxy)phenyl]prop-2-enoate is CCOC(=O)COc1ccc(/C=C(/Sc2nc3ccccc3o2)C(=O)[O-])cc1.
What is the InChIKey of (E)-2-(1,3-benzoxazol-2-ylsulfanyl)-3-[4-(2-ethoxy-2-oxoethoxy)phenyl]prop-2-enoate?
The InChIKey is RRRCSDNGYNCZGL-GZTJUZNOSA-M. The full InChI is InChI=1S/C20H17NO6S/c1-2-25-18(22)12-26-14-9-7-13(8-10-14)11-17(19(23)24)28-20-21-15-5-3-4-6-16(15)27-20/h3-11H,2,12H2,1H3,(H,23,24)/p-1/b17-11+.
What are the key properties of (E)-2-(1,3-benzoxazol-2-ylsulfanyl)-3-[4-(2-ethoxy-2-oxoethoxy)phenyl]prop-2-enoate?
(E)-2-(1,3-benzoxazol-2-ylsulfanyl)-3-[4-(2-ethoxy-2-oxoethoxy)phenyl]prop-2-enoate has a molecular weight of 398.42 g/mol, XLogP of 2.65, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(1,3-benzoxazol-2-ylsulfanyl)-3-[4-(2-ethoxy-2-oxoethoxy)phenyl]prop-2-enoate is sourced from PubChem (CID 8705743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).