N-(3-hex-3-enoxyphenyl)-2-methyl-1,3-benzothiazole-6-carboxamide

C21H22N2O2S — CID 68986039

IUPACN-(3-hex-3-enoxyphenyl)-2-methyl-1,3-benzothiazole-6-carboxamide
SMILESCCC=CCCOc1cccc(NC(=O)c2ccc3nc(C)sc3c2)c1
InChIInChI=1S/C21H22N2O2S/c1-3-4-5-6-12-25-18-9-7-8-17(14-18)23-21(24)16-10-11-19-20(13-16)26-15(2)22-19/h4-5,7-11,13-14H,3,6,12H2,1-2H3,(H,23,24)
InChIKeyZPQGJWRGJMMQKO-UHFFFAOYSA-N
MW366.49 g/mol
LogP5.59
Rot. Bonds7

About N-(3-hex-3-enoxyphenyl)-2-methyl-1,3-benzothiazole-6-carboxamide

N-(3-hex-3-enoxyphenyl)-2-methyl-1,3-benzothiazole-6-carboxamide (PubChem CID 68986039) has the molecular formula C21H22N2O2S and a molecular weight of 366.49 g/mol. Its IUPAC name is N-(3-hex-3-enoxyphenyl)-2-methyl-1,3-benzothiazole-6-carboxamide.

Molecular Properties

Compound NameN-(3-hex-3-enoxyphenyl)-2-methyl-1,3-benzothiazole-6-carboxamide
PubChem CID68986039
Molecular FormulaC21H22N2O2S
Molecular Weight366.49 g/mol
Exact Mass366.14
IUPAC NameN-(3-hex-3-enoxyphenyl)-2-methyl-1,3-benzothiazole-6-carboxamide
SMILESCCC=CCCOc1cccc(NC(=O)c2ccc3nc(C)sc3c2)c1
InChIInChI=1S/C21H22N2O2S/c1-3-4-5-6-12-25-18-9-7-8-17(14-18)23-21(24)16-10-11-19-20(13-16)26-15(2)22-19/h4-5,7-11,13-14H,3,6,12H2,1-2H3,(H,23,24)
InChIKeyZPQGJWRGJMMQKO-UHFFFAOYSA-N
XLogP5.59
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.49
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-N-(3-oct-7-ynoxyphenyl)-1,3-benzothiazole-6-carboxamide
CID 87646423
N-(3-bromophenyl)-2-methyl-1,3-benzothiazole-6-carboxamide
CID 126196449
2-methyl-N-(3-nitrophenyl)-1,3-benzothiazole-6-carboxamide
CID 976614
N-(2-fluoro-3-hept-2-enoxyphenyl)-2-methyl-1,3-benzothiazole-6-carboxamide
CID 68986218
N-(3-hex-4-enoxyphenyl)-2-methylquinoline-6-carboxamide
CID 68733416
N-(2-methyl-1,3-benzothiazol-6-yl)-4-phenoxybutanamide
CID 4800116
3-chloro-N-(2-methyl-1,3-benzothiazol-6-yl)benzamide
CID 7915285
3-methoxy-4-methyl-N-(2-methyl-1,3-benzothiazol-6-yl)benzamide
CID 26693829
N-(3-hept-2-enoxyphenyl)-2-methylquinoline-6-carboxamide
CID 68733534
N-(2-methyl-1,3-benzothiazol-6-yl)-3-[(8-methylimidazo[1,2-a]pyridin-2-yl)methoxy]benzamide
CID 16621528
N-[2-fluoro-3-(3-methoxypropoxy)phenyl]-2-methyl-1,3-benzothiazole-6-carboxamide
CID 68987630
N-[2-fluoro-3-(4-methoxybutoxy)phenyl]-2-methyl-1,3-benzothiazole-6-carboxamide
CID 68988013

Frequently Asked Questions

What is the IUPAC name of N-(3-hex-3-enoxyphenyl)-2-methyl-1,3-benzothiazole-6-carboxamide?
The IUPAC name of N-(3-hex-3-enoxyphenyl)-2-methyl-1,3-benzothiazole-6-carboxamide (CID 68986039) is N-(3-hex-3-enoxyphenyl)-2-methyl-1,3-benzothiazole-6-carboxamide.
What is the SMILES notation for N-(3-hex-3-enoxyphenyl)-2-methyl-1,3-benzothiazole-6-carboxamide?
The canonical SMILES for N-(3-hex-3-enoxyphenyl)-2-methyl-1,3-benzothiazole-6-carboxamide is CCC=CCCOc1cccc(NC(=O)c2ccc3nc(C)sc3c2)c1.
What is the InChIKey of N-(3-hex-3-enoxyphenyl)-2-methyl-1,3-benzothiazole-6-carboxamide?
The InChIKey is ZPQGJWRGJMMQKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O2S/c1-3-4-5-6-12-25-18-9-7-8-17(14-18)23-21(24)16-10-11-19-20(13-16)26-15(2)22-19/h4-5,7-11,13-14H,3,6,12H2,1-2H3,(H,23,24).
What are the key properties of N-(3-hex-3-enoxyphenyl)-2-methyl-1,3-benzothiazole-6-carboxamide?
N-(3-hex-3-enoxyphenyl)-2-methyl-1,3-benzothiazole-6-carboxamide has a molecular weight of 366.49 g/mol, XLogP of 5.59, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-hex-3-enoxyphenyl)-2-methyl-1,3-benzothiazole-6-carboxamide is sourced from PubChem (CID 68986039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).