(E)-2-cyano-N-(6-methoxy-1,3-benzothiazol-2-yl)-3-phenylprop-2-enamide

C18H13N3O2S — CID 5469111

IUPAC(E)-2-cyano-N-(6-methoxy-1,3-benzothiazol-2-yl)-3-phenylprop-2-enamide
SMILESCOc1ccc2nc(NC(=O)/C(C#N)=C/c3ccccc3)sc2c1
InChIInChI=1S/C18H13N3O2S/c1-23-14-7-8-15-16(10-14)24-18(20-15)21-17(22)13(11-19)9-12-5-3-2-4-6-12/h2-10H,1H3,(H,20,21,22)/b13-9+
InChIKeyGNWOEFVKNCEIJB-UKTHLTGXSA-N
MW335.39 g/mol
LogP3.85
Rot. Bonds4

About (E)-2-cyano-N-(6-methoxy-1,3-benzothiazol-2-yl)-3-phenylprop-2-enamide

(E)-2-cyano-N-(6-methoxy-1,3-benzothiazol-2-yl)-3-phenylprop-2-enamide (PubChem CID 5469111) has the molecular formula C18H13N3O2S and a molecular weight of 335.39 g/mol. Its IUPAC name is (E)-2-cyano-N-(6-methoxy-1,3-benzothiazol-2-yl)-3-phenylprop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-N-(6-methoxy-1,3-benzothiazol-2-yl)-3-phenylprop-2-enamide
PubChem CID5469111
Molecular FormulaC18H13N3O2S
Molecular Weight335.39 g/mol
Exact Mass335.07
IUPAC Name(E)-2-cyano-N-(6-methoxy-1,3-benzothiazol-2-yl)-3-phenylprop-2-enamide
SMILESCOc1ccc2nc(NC(=O)/C(C#N)=C/c3ccccc3)sc2c1
InChIInChI=1S/C18H13N3O2S/c1-23-14-7-8-15-16(10-14)24-18(20-15)21-17(22)13(11-19)9-12-5-3-2-4-6-12/h2-10H,1H3,(H,20,21,22)/b13-9+
InChIKeyGNWOEFVKNCEIJB-UKTHLTGXSA-N
XLogP3.85
TPSA75.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.39
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-N-(6-methoxy-1,3-benzothiazol-2-yl)-3-phenylprop-2-enamide?
The IUPAC name of (E)-2-cyano-N-(6-methoxy-1,3-benzothiazol-2-yl)-3-phenylprop-2-enamide (CID 5469111) is (E)-2-cyano-N-(6-methoxy-1,3-benzothiazol-2-yl)-3-phenylprop-2-enamide.
What is the SMILES notation for (E)-2-cyano-N-(6-methoxy-1,3-benzothiazol-2-yl)-3-phenylprop-2-enamide?
The canonical SMILES for (E)-2-cyano-N-(6-methoxy-1,3-benzothiazol-2-yl)-3-phenylprop-2-enamide is COc1ccc2nc(NC(=O)/C(C#N)=C/c3ccccc3)sc2c1.
What is the InChIKey of (E)-2-cyano-N-(6-methoxy-1,3-benzothiazol-2-yl)-3-phenylprop-2-enamide?
The InChIKey is GNWOEFVKNCEIJB-UKTHLTGXSA-N. The full InChI is InChI=1S/C18H13N3O2S/c1-23-14-7-8-15-16(10-14)24-18(20-15)21-17(22)13(11-19)9-12-5-3-2-4-6-12/h2-10H,1H3,(H,20,21,22)/b13-9+.
What are the key properties of (E)-2-cyano-N-(6-methoxy-1,3-benzothiazol-2-yl)-3-phenylprop-2-enamide?
(E)-2-cyano-N-(6-methoxy-1,3-benzothiazol-2-yl)-3-phenylprop-2-enamide has a molecular weight of 335.39 g/mol, XLogP of 3.85, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-N-(6-methoxy-1,3-benzothiazol-2-yl)-3-phenylprop-2-enamide is sourced from PubChem (CID 5469111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).