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

C18H13N3OS — CID 19174174

IUPAC(E)-2-cyano-N-(6-methyl-1,3-benzothiazol-2-yl)-3-phenylprop-2-enamide
SMILESCc1ccc2nc(NC(=O)/C(C#N)=C/c3ccccc3)sc2c1
InChIInChI=1S/C18H13N3OS/c1-12-7-8-15-16(9-12)23-18(20-15)21-17(22)14(11-19)10-13-5-3-2-4-6-13/h2-10H,1H3,(H,20,21,22)/b14-10+
InChIKeyXKBVXKCWAKSRJR-GXDHUFHOSA-N
MW319.39 g/mol
LogP4.15
Rot. Bonds3

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

(E)-2-cyano-N-(6-methyl-1,3-benzothiazol-2-yl)-3-phenylprop-2-enamide (PubChem CID 19174174) has the molecular formula C18H13N3OS and a molecular weight of 319.39 g/mol. Its IUPAC name is (E)-2-cyano-N-(6-methyl-1,3-benzothiazol-2-yl)-3-phenylprop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-N-(6-methyl-1,3-benzothiazol-2-yl)-3-phenylprop-2-enamide
PubChem CID19174174
Molecular FormulaC18H13N3OS
Molecular Weight319.39 g/mol
Exact Mass319.08
IUPAC Name(E)-2-cyano-N-(6-methyl-1,3-benzothiazol-2-yl)-3-phenylprop-2-enamide
SMILESCc1ccc2nc(NC(=O)/C(C#N)=C/c3ccccc3)sc2c1
InChIInChI=1S/C18H13N3OS/c1-12-7-8-15-16(9-12)23-18(20-15)21-17(22)14(11-19)10-13-5-3-2-4-6-13/h2-10H,1H3,(H,20,21,22)/b14-10+
InChIKeyXKBVXKCWAKSRJR-GXDHUFHOSA-N
XLogP4.15
TPSA65.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.39
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (E)-2-cyano-N-(6-methyl-1,3-benzothiazol-2-yl)-3-phenylprop-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(1,3-benzothiazol-2-yl)-2-cyano-3-(4-methoxyphenyl)prop-2-enamide
CID 2787362
3-(4-chlorophenyl)-2-cyano-N-(6-methoxy-1,3-benzothiazol-2-yl)prop-2-enamide
CID 1214164
(E)-N-(1,3-benzothiazol-2-yl)-2-cyano-3-(4-nitrophenyl)prop-2-enamide
CID 44885960
(E)-N-(1,3-benzothiazol-2-yl)-2-cyano-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 44885955
[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] (E)-2-cyano-3-phenylprop-2-enoate
CID 2357989
3-amino-N-(1,3-benzothiazol-2-yl)-2-cyanoprop-2-enamide
CID 75082550
(E)-2-cyano-N-(2,6-dimethylphenyl)-3-phenylprop-2-enamide
CID 729380
(Z)-4-hydroxy-N-(6-methyl-1,3-benzothiazol-2-yl)-4-(4-methylphenyl)-2-oxobut-3-enamide
CID 134822355
N-(6-methoxy-1,3-benzothiazol-2-yl)-2-methyl-3-phenylprop-2-enamide
CID 890141
(2E)-2-benzylidene-N-(6-chloro-1,3-benzothiazol-2-yl)-3-oxobutanamide
CID 11728016
2-cyano-N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 3932574
(E)-2-cyano-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-3-(1H-pyrrol-2-yl)prop-2-enamide
CID 56727076

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-N-(6-methyl-1,3-benzothiazol-2-yl)-3-phenylprop-2-enamide?
The IUPAC name of (E)-2-cyano-N-(6-methyl-1,3-benzothiazol-2-yl)-3-phenylprop-2-enamide (CID 19174174) is (E)-2-cyano-N-(6-methyl-1,3-benzothiazol-2-yl)-3-phenylprop-2-enamide.
What is the SMILES notation for (E)-2-cyano-N-(6-methyl-1,3-benzothiazol-2-yl)-3-phenylprop-2-enamide?
The canonical SMILES for (E)-2-cyano-N-(6-methyl-1,3-benzothiazol-2-yl)-3-phenylprop-2-enamide is Cc1ccc2nc(NC(=O)/C(C#N)=C/c3ccccc3)sc2c1.
What is the InChIKey of (E)-2-cyano-N-(6-methyl-1,3-benzothiazol-2-yl)-3-phenylprop-2-enamide?
The InChIKey is XKBVXKCWAKSRJR-GXDHUFHOSA-N. The full InChI is InChI=1S/C18H13N3OS/c1-12-7-8-15-16(9-12)23-18(20-15)21-17(22)14(11-19)10-13-5-3-2-4-6-13/h2-10H,1H3,(H,20,21,22)/b14-10+.
What are the key properties of (E)-2-cyano-N-(6-methyl-1,3-benzothiazol-2-yl)-3-phenylprop-2-enamide?
(E)-2-cyano-N-(6-methyl-1,3-benzothiazol-2-yl)-3-phenylprop-2-enamide has a molecular weight of 319.39 g/mol, XLogP of 4.15, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-N-(6-methyl-1,3-benzothiazol-2-yl)-3-phenylprop-2-enamide is sourced from PubChem (CID 19174174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).