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

C18H16N2O2S — CID 890141

IUPACN-(6-methoxy-1,3-benzothiazol-2-yl)-2-methyl-3-phenylprop-2-enamide
SMILESCOc1ccc2nc(NC(=O)C(C)=Cc3ccccc3)sc2c1
InChIInChI=1S/C18H16N2O2S/c1-12(10-13-6-4-3-5-7-13)17(21)20-18-19-15-9-8-14(22-2)11-16(15)23-18/h3-11H,1-2H3,(H,19,20,21)
InChIKeyHWNWKJYHSJBGIT-UHFFFAOYSA-N
MW324.41 g/mol
LogP4.35
Rot. Bonds4

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

N-(6-methoxy-1,3-benzothiazol-2-yl)-2-methyl-3-phenylprop-2-enamide (PubChem CID 890141) has the molecular formula C18H16N2O2S and a molecular weight of 324.41 g/mol. Its IUPAC name is N-(6-methoxy-1,3-benzothiazol-2-yl)-2-methyl-3-phenylprop-2-enamide.

Molecular Properties

Compound NameN-(6-methoxy-1,3-benzothiazol-2-yl)-2-methyl-3-phenylprop-2-enamide
PubChem CID890141
Molecular FormulaC18H16N2O2S
Molecular Weight324.41 g/mol
Exact Mass324.09
IUPAC NameN-(6-methoxy-1,3-benzothiazol-2-yl)-2-methyl-3-phenylprop-2-enamide
SMILESCOc1ccc2nc(NC(=O)C(C)=Cc3ccccc3)sc2c1
InChIInChI=1S/C18H16N2O2S/c1-12(10-13-6-4-3-5-7-13)17(21)20-18-19-15-9-8-14(22-2)11-16(15)23-18/h3-11H,1-2H3,(H,19,20,21)
InChIKeyHWNWKJYHSJBGIT-UHFFFAOYSA-N
XLogP4.35
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.41
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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Related Compounds

[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] (E)-2-cyano-3-phenylprop-2-enoate
CID 2357989
1-(6-methoxy-1,3-benzothiazol-2-yl)-3-(methoxymethyl)urea
CID 110676070
3-(4-chlorophenyl)-2-cyano-N-(6-methoxy-1,3-benzothiazol-2-yl)prop-2-enamide
CID 1214164
2-bromo-N-(6-methoxy-1,3-benzothiazol-2-yl)-2-methylpropanamide
CID 17244835
N-(6-methoxy-1,3-benzothiazol-2-yl)-2-phenoxybenzamide
CID 1346004
N-(6-methoxy-1,3-benzothiazol-2-yl)-5-oxo-5-phenylpentanamide
CID 108807550
4-methoxy-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide
CID 584682
5-acetyl-N-(6-methoxy-1,3-benzothiazol-2-yl)thiophene-2-carboxamide
CID 18126513
4-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2,3-dimethyl-4-oxobutanoic acid
CID 103496132
N-(6-methoxy-1,3-benzothiazol-2-yl)propanamide
CID 718596
(2E)-2-benzylidene-N-(6-chloro-1,3-benzothiazol-2-yl)-3-oxobutanamide
CID 11728016
(3S)-N-(6-methoxy-1,3-benzothiazol-2-yl)-3-phenylbutanamide
CID 1122597

Frequently Asked Questions

What is the IUPAC name of N-(6-methoxy-1,3-benzothiazol-2-yl)-2-methyl-3-phenylprop-2-enamide?
The IUPAC name of N-(6-methoxy-1,3-benzothiazol-2-yl)-2-methyl-3-phenylprop-2-enamide (CID 890141) is N-(6-methoxy-1,3-benzothiazol-2-yl)-2-methyl-3-phenylprop-2-enamide.
What is the SMILES notation for N-(6-methoxy-1,3-benzothiazol-2-yl)-2-methyl-3-phenylprop-2-enamide?
The canonical SMILES for N-(6-methoxy-1,3-benzothiazol-2-yl)-2-methyl-3-phenylprop-2-enamide is COc1ccc2nc(NC(=O)C(C)=Cc3ccccc3)sc2c1.
What is the InChIKey of N-(6-methoxy-1,3-benzothiazol-2-yl)-2-methyl-3-phenylprop-2-enamide?
The InChIKey is HWNWKJYHSJBGIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O2S/c1-12(10-13-6-4-3-5-7-13)17(21)20-18-19-15-9-8-14(22-2)11-16(15)23-18/h3-11H,1-2H3,(H,19,20,21).
What are the key properties of N-(6-methoxy-1,3-benzothiazol-2-yl)-2-methyl-3-phenylprop-2-enamide?
N-(6-methoxy-1,3-benzothiazol-2-yl)-2-methyl-3-phenylprop-2-enamide has a molecular weight of 324.41 g/mol, XLogP of 4.35, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-methoxy-1,3-benzothiazol-2-yl)-2-methyl-3-phenylprop-2-enamide is sourced from PubChem (CID 890141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).