N-[4-(1,3-benzothiazol-2-yl)phenyl]-2-methylprop-2-enamide

C17H14N2OS — CID 9349652

IUPACN-[4-(1,3-benzothiazol-2-yl)phenyl]-2-methylprop-2-enamide
SMILESC=C(C)C(=O)Nc1ccc(-c2nc3ccccc3s2)cc1
InChIInChI=1S/C17H14N2OS/c1-11(2)16(20)18-13-9-7-12(8-10-13)17-19-14-5-3-4-6-15(14)21-17/h3-10H,1H2,2H3,(H,18,20)
InChIKeyMJZBQIYLMYPRRV-UHFFFAOYSA-N
MW294.38 g/mol
LogP4.48
Rot. Bonds3

About N-[4-(1,3-benzothiazol-2-yl)phenyl]-2-methylprop-2-enamide

N-[4-(1,3-benzothiazol-2-yl)phenyl]-2-methylprop-2-enamide (PubChem CID 9349652) has the molecular formula C17H14N2OS and a molecular weight of 294.38 g/mol. Its IUPAC name is N-[4-(1,3-benzothiazol-2-yl)phenyl]-2-methylprop-2-enamide.

Molecular Properties

Compound NameN-[4-(1,3-benzothiazol-2-yl)phenyl]-2-methylprop-2-enamide
PubChem CID9349652
Molecular FormulaC17H14N2OS
Molecular Weight294.38 g/mol
Exact Mass294.08
IUPAC NameN-[4-(1,3-benzothiazol-2-yl)phenyl]-2-methylprop-2-enamide
SMILESC=C(C)C(=O)Nc1ccc(-c2nc3ccccc3s2)cc1
InChIInChI=1S/C17H14N2OS/c1-11(2)16(20)18-13-9-7-12(8-10-13)17-19-14-5-3-4-6-15(14)21-17/h3-10H,1H2,2H3,(H,18,20)
InChIKeyMJZBQIYLMYPRRV-UHFFFAOYSA-N
XLogP4.48
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.38
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(1,3-benzothiazol-2-yl)phenyl]-3-(3,4-dimethylphenyl)urea
CID 46381130
1-[4-(1,3-benzothiazol-2-yl)phenyl]ethanone
CID 11821106
1-[4-(1,3-benzothiazol-2-yl)phenyl]-3-(1-hydroxy-2-methylpropan-2-yl)urea
CID 110894586
N-[4-(1,3-benzothiazol-2-yl)phenyl]-2-cyanoacetamide
CID 168524270
N-[4-(1,3-benzothiazol-2-yl)phenyl]furan-2-carboxamide
CID 960347
N-[4-(1,3-benzothiazol-2-yl)phenyl]-3-methylbenzamide
CID 780722
N-[[4-(1,3-benzothiazol-2-yl)phenyl]carbamothioyl]propanamide
CID 885171
N-[4-(1,3-benzothiazol-2-yl)phenyl]-4-(dimethylamino)benzamide
CID 23996486
2-[2-[4-(1,3-benzothiazol-2-yl)anilino]-2-oxoethoxy]acetic acid
CID 5303623
1-[4-(1,3-benzothiazol-2-yl)phenyl]-3-(2-methoxyphenyl)urea
CID 46381122
1-[4-(1,3-benzothiazol-2-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 46381159
N-[4-(1,3-benzothiazol-2-yl)phenyl]-2-methylpyrazole-3-carboxamide
CID 25284529

Frequently Asked Questions

What is the IUPAC name of N-[4-(1,3-benzothiazol-2-yl)phenyl]-2-methylprop-2-enamide?
The IUPAC name of N-[4-(1,3-benzothiazol-2-yl)phenyl]-2-methylprop-2-enamide (CID 9349652) is N-[4-(1,3-benzothiazol-2-yl)phenyl]-2-methylprop-2-enamide.
What is the SMILES notation for N-[4-(1,3-benzothiazol-2-yl)phenyl]-2-methylprop-2-enamide?
The canonical SMILES for N-[4-(1,3-benzothiazol-2-yl)phenyl]-2-methylprop-2-enamide is C=C(C)C(=O)Nc1ccc(-c2nc3ccccc3s2)cc1.
What is the InChIKey of N-[4-(1,3-benzothiazol-2-yl)phenyl]-2-methylprop-2-enamide?
The InChIKey is MJZBQIYLMYPRRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2OS/c1-11(2)16(20)18-13-9-7-12(8-10-13)17-19-14-5-3-4-6-15(14)21-17/h3-10H,1H2,2H3,(H,18,20).
What are the key properties of N-[4-(1,3-benzothiazol-2-yl)phenyl]-2-methylprop-2-enamide?
N-[4-(1,3-benzothiazol-2-yl)phenyl]-2-methylprop-2-enamide has a molecular weight of 294.38 g/mol, XLogP of 4.48, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1,3-benzothiazol-2-yl)phenyl]-2-methylprop-2-enamide is sourced from PubChem (CID 9349652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).