3-(4-chlorophenyl)-2-cyano-N-(6-methoxy-1,3-benzothiazol-2-yl)prop-2-enamide

C18H12ClN3O2S — CID 1214164

IUPAC3-(4-chlorophenyl)-2-cyano-N-(6-methoxy-1,3-benzothiazol-2-yl)prop-2-enamide
SMILESCOc1ccc2nc(NC(=O)C(C#N)=Cc3ccc(Cl)cc3)sc2c1
InChIInChI=1S/C18H12ClN3O2S/c1-24-14-6-7-15-16(9-14)25-18(21-15)22-17(23)12(10-20)8-11-2-4-13(19)5-3-11/h2-9H,1H3,(H,21,22,23)
InChIKeyMKCZWZXTLYPPKN-UHFFFAOYSA-N
MW369.83 g/mol
LogP4.50
Rot. Bonds4

About 3-(4-chlorophenyl)-2-cyano-N-(6-methoxy-1,3-benzothiazol-2-yl)prop-2-enamide

3-(4-chlorophenyl)-2-cyano-N-(6-methoxy-1,3-benzothiazol-2-yl)prop-2-enamide (PubChem CID 1214164) has the molecular formula C18H12ClN3O2S and a molecular weight of 369.83 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-2-cyano-N-(6-methoxy-1,3-benzothiazol-2-yl)prop-2-enamide.

Molecular Properties

Compound Name3-(4-chlorophenyl)-2-cyano-N-(6-methoxy-1,3-benzothiazol-2-yl)prop-2-enamide
PubChem CID1214164
Molecular FormulaC18H12ClN3O2S
Molecular Weight369.83 g/mol
Exact Mass369.03
IUPAC Name3-(4-chlorophenyl)-2-cyano-N-(6-methoxy-1,3-benzothiazol-2-yl)prop-2-enamide
SMILESCOc1ccc2nc(NC(=O)C(C#N)=Cc3ccc(Cl)cc3)sc2c1
InChIInChI=1S/C18H12ClN3O2S/c1-24-14-6-7-15-16(9-14)25-18(21-15)22-17(23)12(10-20)8-11-2-4-13(19)5-3-11/h2-9H,1H3,(H,21,22,23)
InChIKeyMKCZWZXTLYPPKN-UHFFFAOYSA-N
XLogP4.50
TPSA75.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.83
LogP ≤ 54.50
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'}

Analyze 3-(4-chlorophenyl)-2-cyano-N-(6-methoxy-1,3-benzothiazol-2-yl)prop-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
2-cyano-N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 3932574
[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] (E)-2-cyano-3-phenylprop-2-enoate
CID 2357989
(E)-2-cyano-N-(6-methyl-1,3-benzothiazol-2-yl)-3-phenylprop-2-enamide
CID 19174174
[4-[2-cyano-3-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-3-oxoprop-1-enyl]-2,6-dimethoxyphenyl] acetate
CID 3974430
N-(6-methoxy-1,3-benzothiazol-2-yl)-2-methyl-3-phenylprop-2-enamide
CID 890141
2-(4-chlorophenyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide
CID 708592
(E)-N-(1,3-benzothiazol-2-yl)-2-cyano-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 44885955
(E)-2-cyano-N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]prop-2-enamide
CID 6176259
N-[4-(4-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]-2-cyano-3-(4-ethoxyphenyl)prop-2-enamide
CID 5198999
(E)-2-cyano-N-[5-[(3,4-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-3-(4-methoxyphenyl)prop-2-enamide
CID 2062971
(E)-2-cyano-N-(4,6-dimethoxypyrimidin-2-yl)-3-(4-methoxyphenyl)prop-2-enamide
CID 1207988

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-2-cyano-N-(6-methoxy-1,3-benzothiazol-2-yl)prop-2-enamide?
The IUPAC name of 3-(4-chlorophenyl)-2-cyano-N-(6-methoxy-1,3-benzothiazol-2-yl)prop-2-enamide (CID 1214164) is 3-(4-chlorophenyl)-2-cyano-N-(6-methoxy-1,3-benzothiazol-2-yl)prop-2-enamide.
What is the SMILES notation for 3-(4-chlorophenyl)-2-cyano-N-(6-methoxy-1,3-benzothiazol-2-yl)prop-2-enamide?
The canonical SMILES for 3-(4-chlorophenyl)-2-cyano-N-(6-methoxy-1,3-benzothiazol-2-yl)prop-2-enamide is COc1ccc2nc(NC(=O)C(C#N)=Cc3ccc(Cl)cc3)sc2c1.
What is the InChIKey of 3-(4-chlorophenyl)-2-cyano-N-(6-methoxy-1,3-benzothiazol-2-yl)prop-2-enamide?
The InChIKey is MKCZWZXTLYPPKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClN3O2S/c1-24-14-6-7-15-16(9-14)25-18(21-15)22-17(23)12(10-20)8-11-2-4-13(19)5-3-11/h2-9H,1H3,(H,21,22,23).
What are the key properties of 3-(4-chlorophenyl)-2-cyano-N-(6-methoxy-1,3-benzothiazol-2-yl)prop-2-enamide?
3-(4-chlorophenyl)-2-cyano-N-(6-methoxy-1,3-benzothiazol-2-yl)prop-2-enamide has a molecular weight of 369.83 g/mol, XLogP of 4.50, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-2-cyano-N-(6-methoxy-1,3-benzothiazol-2-yl)prop-2-enamide is sourced from PubChem (CID 1214164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).