N-(1,3-benzothiazol-5-yl)-4-[methyl(prop-2-enoyl)amino]benzamide

C18H15N3O2S — CID 166413965

IUPACN-(1,3-benzothiazol-5-yl)-4-[methyl(prop-2-enoyl)amino]benzamide
SMILESC=CC(=O)N(C)c1ccc(C(=O)Nc2ccc3scnc3c2)cc1
InChIInChI=1S/C18H15N3O2S/c1-3-17(22)21(2)14-7-4-12(5-8-14)18(23)20-13-6-9-16-15(10-13)19-11-24-16/h3-11H,1H2,2H3,(H,20,23)
InChIKeyIQZJXFMNPGRARI-UHFFFAOYSA-N
MW337.40 g/mol
LogP3.70
Rot. Bonds4

About N-(1,3-benzothiazol-5-yl)-4-[methyl(prop-2-enoyl)amino]benzamide

N-(1,3-benzothiazol-5-yl)-4-[methyl(prop-2-enoyl)amino]benzamide (PubChem CID 166413965) has the molecular formula C18H15N3O2S and a molecular weight of 337.40 g/mol. Its IUPAC name is N-(1,3-benzothiazol-5-yl)-4-[methyl(prop-2-enoyl)amino]benzamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-5-yl)-4-[methyl(prop-2-enoyl)amino]benzamide
PubChem CID166413965
Molecular FormulaC18H15N3O2S
Molecular Weight337.40 g/mol
Exact Mass337.09
IUPAC NameN-(1,3-benzothiazol-5-yl)-4-[methyl(prop-2-enoyl)amino]benzamide
SMILESC=CC(=O)N(C)c1ccc(C(=O)Nc2ccc3scnc3c2)cc1
InChIInChI=1S/C18H15N3O2S/c1-3-17(22)21(2)14-7-4-12(5-8-14)18(23)20-13-6-9-16-15(10-13)19-11-24-16/h3-11H,1H2,2H3,(H,20,23)
InChIKeyIQZJXFMNPGRARI-UHFFFAOYSA-N
XLogP3.70
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.40
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(2,3-dimethylquinoxalin-6-yl)-4-[methyl(prop-2-enoyl)amino]benzamide
CID 166413609
N-(1,3-benzothiazol-5-yl)-1,3-benzothiazole-5-carboxamide
CID 131934820
N-(1,3-benzothiazol-5-yl)-4-butoxybenzamide
CID 18585507
N-(1,3-benzothiazol-5-yl)-3-methylthiophene-2-carboxamide
CID 112525687
4-[methyl(prop-2-enoyl)amino]-N-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]benzamide
CID 166413633
N-(1,3-benzothiazol-5-yl)-3,4,5-trimethoxybenzamide
CID 18585505
4-[1,3-benzothiazol-5-ylcarbamoyl(sulfanyl)amino]benzamide
CID 57300758
N-(3-cyano-4-methoxyphenyl)-4-[methyl(prop-2-enoyl)amino]benzamide
CID 167804046
N-(1,3-benzothiazol-5-yl)-4-[ethyl(phenyl)sulfamoyl]benzamide
CID 18585536
N-(1,3-benzothiazol-6-yl)-4-methylbenzamide
CID 2337792
N-(1,3-benzothiazol-5-yl)-2-[(dimethylcarbamoylamino)methyl]pyridine-4-carboxamide
CID 112525731
3-chloro-5-[[4-[methyl(prop-2-enoyl)amino]benzoyl]amino]benzamide
CID 166414265

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-5-yl)-4-[methyl(prop-2-enoyl)amino]benzamide?
The IUPAC name of N-(1,3-benzothiazol-5-yl)-4-[methyl(prop-2-enoyl)amino]benzamide (CID 166413965) is N-(1,3-benzothiazol-5-yl)-4-[methyl(prop-2-enoyl)amino]benzamide.
What is the SMILES notation for N-(1,3-benzothiazol-5-yl)-4-[methyl(prop-2-enoyl)amino]benzamide?
The canonical SMILES for N-(1,3-benzothiazol-5-yl)-4-[methyl(prop-2-enoyl)amino]benzamide is C=CC(=O)N(C)c1ccc(C(=O)Nc2ccc3scnc3c2)cc1.
What is the InChIKey of N-(1,3-benzothiazol-5-yl)-4-[methyl(prop-2-enoyl)amino]benzamide?
The InChIKey is IQZJXFMNPGRARI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O2S/c1-3-17(22)21(2)14-7-4-12(5-8-14)18(23)20-13-6-9-16-15(10-13)19-11-24-16/h3-11H,1H2,2H3,(H,20,23).
What are the key properties of N-(1,3-benzothiazol-5-yl)-4-[methyl(prop-2-enoyl)amino]benzamide?
N-(1,3-benzothiazol-5-yl)-4-[methyl(prop-2-enoyl)amino]benzamide has a molecular weight of 337.40 g/mol, XLogP of 3.70, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-5-yl)-4-[methyl(prop-2-enoyl)amino]benzamide is sourced from PubChem (CID 166413965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).