2-[4-[(E)-2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]phenoxy]acetamide

C18H13N3O2S — CID 17385722

IUPAC2-[4-[(E)-2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]phenoxy]acetamide
SMILESN#C/C(=C\c1ccc(OCC(N)=O)cc1)c1nc2ccccc2s1
InChIInChI=1S/C18H13N3O2S/c19-10-13(18-21-15-3-1-2-4-16(15)24-18)9-12-5-7-14(8-6-12)23-11-17(20)22/h1-9H,11H2,(H2,20,22)/b13-9+
InChIKeyOERGTXFVKYWJKU-UKTHLTGXSA-N
MW335.39 g/mol
LogP3.22
Rot. Bonds5

About 2-[4-[(E)-2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]phenoxy]acetamide

2-[4-[(E)-2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]phenoxy]acetamide (PubChem CID 17385722) has the molecular formula C18H13N3O2S and a molecular weight of 335.39 g/mol. Its IUPAC name is 2-[4-[(E)-2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]phenoxy]acetamide.

Molecular Properties

Compound Name2-[4-[(E)-2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]phenoxy]acetamide
PubChem CID17385722
Molecular FormulaC18H13N3O2S
Molecular Weight335.39 g/mol
Exact Mass335.07
IUPAC Name2-[4-[(E)-2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]phenoxy]acetamide
SMILESN#C/C(=C\c1ccc(OCC(N)=O)cc1)c1nc2ccccc2s1
InChIInChI=1S/C18H13N3O2S/c19-10-13(18-21-15-3-1-2-4-16(15)24-18)9-12-5-7-14(8-6-12)23-11-17(20)22/h1-9H,11H2,(H2,20,22)/b13-9+
InChIKeyOERGTXFVKYWJKU-UKTHLTGXSA-N
XLogP3.22
TPSA89.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.39
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(Z)-2-(1,3-benzothiazol-2-yl)-3-(4-ethoxyphenyl)prop-2-enenitrile
CID 92971438
2-(1,3-benzothiazol-2-yl)-3-[4-[(4-fluorophenyl)methoxy]phenyl]prop-2-enenitrile
CID 2904010
(Z)-2-(1,3-benzothiazol-2-yl)-3-[4-[(4-methylphenyl)methoxy]phenyl]prop-2-enenitrile
CID 75409599
[4-[2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]phenyl] naphthalene-1-carboxylate
CID 3577359
(E)-2-(1,3-benzothiazol-2-yl)-3-(4-ethylphenyl)prop-2-enenitrile
CID 6140962
2-(1,3-benzothiazol-2-yl)-3-(6-methoxynaphthalen-2-yl)prop-2-enenitrile
CID 4815920
(E)-2-(1,3-benzothiazol-2-yl)-3-[4-(trifluoromethyl)phenyl]prop-2-enenitrile
CID 5348790
(Z)-2-(1,3-benzothiazol-2-yl)-3-(4-propan-2-ylphenyl)prop-2-enenitrile
CID 17365782
2-(1,3-benzothiazol-2-yl)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enenitrile
CID 3469156
(Z)-2-(1,3-benzothiazol-2-yl)-3-[4-[ethyl(methyl)amino]phenyl]prop-2-enenitrile
CID 50885766
(Z)-2-(1,3-benzothiazol-2-yl)-3-(furan-3-yl)prop-2-enenitrile
CID 21205156
(E)-3-(4-ethoxyphenyl)-2-(4-oxo-1,3-benzothiazin-2-yl)prop-2-enenitrile
CID 6194025

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]phenoxy]acetamide?
The IUPAC name of 2-[4-[(E)-2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]phenoxy]acetamide (CID 17385722) is 2-[4-[(E)-2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]phenoxy]acetamide.
What is the SMILES notation for 2-[4-[(E)-2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]phenoxy]acetamide?
The canonical SMILES for 2-[4-[(E)-2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]phenoxy]acetamide is N#C/C(=C\c1ccc(OCC(N)=O)cc1)c1nc2ccccc2s1.
What is the InChIKey of 2-[4-[(E)-2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]phenoxy]acetamide?
The InChIKey is OERGTXFVKYWJKU-UKTHLTGXSA-N. The full InChI is InChI=1S/C18H13N3O2S/c19-10-13(18-21-15-3-1-2-4-16(15)24-18)9-12-5-7-14(8-6-12)23-11-17(20)22/h1-9H,11H2,(H2,20,22)/b13-9+.
What are the key properties of 2-[4-[(E)-2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]phenoxy]acetamide?
2-[4-[(E)-2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]phenoxy]acetamide has a molecular weight of 335.39 g/mol, XLogP of 3.22, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(E)-2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]phenoxy]acetamide is sourced from PubChem (CID 17385722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).