3,5-dichloro-4-heptoxy-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide

C22H24Cl2N2O2S — CID 18854102

IUPAC3,5-dichloro-4-heptoxy-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide
SMILESCCCCCCCOc1c(Cl)cc(C(=O)Nc2nc3ccc(C)cc3s2)cc1Cl
InChIInChI=1S/C22H24Cl2N2O2S/c1-3-4-5-6-7-10-28-20-16(23)12-15(13-17(20)24)21(27)26-22-25-18-9-8-14(2)11-19(18)29-22/h8-9,11-13H,3-7,10H2,1-2H3,(H,25,26,27)
InChIKeyOYUVZINLEYXOAB-UHFFFAOYSA-N
MW451.42 g/mol
LogP7.51
Rot. Bonds9

About 3,5-dichloro-4-heptoxy-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide

3,5-dichloro-4-heptoxy-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide (PubChem CID 18854102) has the molecular formula C22H24Cl2N2O2S and a molecular weight of 451.42 g/mol. Its IUPAC name is 3,5-dichloro-4-heptoxy-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide.

Molecular Properties

Compound Name3,5-dichloro-4-heptoxy-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide
PubChem CID18854102
Molecular FormulaC22H24Cl2N2O2S
Molecular Weight451.42 g/mol
Exact Mass450.09
IUPAC Name3,5-dichloro-4-heptoxy-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide
SMILESCCCCCCCOc1c(Cl)cc(C(=O)Nc2nc3ccc(C)cc3s2)cc1Cl
InChIInChI=1S/C22H24Cl2N2O2S/c1-3-4-5-6-7-10-28-20-16(23)12-15(13-17(20)24)21(27)26-22-25-18-9-8-14(2)11-19(18)29-22/h8-9,11-13H,3-7,10H2,1-2H3,(H,25,26,27)
InChIKeyOYUVZINLEYXOAB-UHFFFAOYSA-N
XLogP7.51
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.42
LogP ≤ 57.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3,5-dichloro-N-(6-methyl-1,3-benzothiazol-2-yl)-4-propoxybenzamide
CID 18854098
N-(6-chloro-1,3-benzothiazol-2-yl)-4-hexoxybenzamide
CID 18854021
[4-[(6-methyl-1,3-benzothiazol-2-yl)carbamoyl]phenyl] octanoate
CID 4213659
6-amino-5-chloro-N-(6-methyl-1,3-benzothiazol-2-yl)pyridine-3-carboxamide
CID 62151807
3-bromo-5-chloro-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide
CID 107951417
2-N,5-N-bis(6-methyl-1,3-benzothiazol-2-yl)pyridine-2,5-dicarboxamide
CID 4652334
4-methyl-N-(6-propoxy-1,3-benzothiazol-2-yl)benzamide
CID 19213723
3,5-dichloro-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-4-pentoxybenzamide
CID 18848842
N-(6-methyl-1,3-benzothiazol-2-yl)-5-[(2,4,6-trichlorophenoxy)methyl]furan-2-carboxamide
CID 19415531
N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-4-pentoxybenzamide
CID 41047701
3,5-diacetamido-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide
CID 35983210
1-[(2,6-dichlorophenoxy)methyl]-N-(6-methyl-1,3-benzothiazol-2-yl)pyrazole-3-carboxamide
CID 17021915

Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-4-heptoxy-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide?
The IUPAC name of 3,5-dichloro-4-heptoxy-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide (CID 18854102) is 3,5-dichloro-4-heptoxy-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide.
What is the SMILES notation for 3,5-dichloro-4-heptoxy-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide?
The canonical SMILES for 3,5-dichloro-4-heptoxy-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide is CCCCCCCOc1c(Cl)cc(C(=O)Nc2nc3ccc(C)cc3s2)cc1Cl.
What is the InChIKey of 3,5-dichloro-4-heptoxy-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide?
The InChIKey is OYUVZINLEYXOAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24Cl2N2O2S/c1-3-4-5-6-7-10-28-20-16(23)12-15(13-17(20)24)21(27)26-22-25-18-9-8-14(2)11-19(18)29-22/h8-9,11-13H,3-7,10H2,1-2H3,(H,25,26,27).
What are the key properties of 3,5-dichloro-4-heptoxy-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide?
3,5-dichloro-4-heptoxy-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide has a molecular weight of 451.42 g/mol, XLogP of 7.51, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichloro-4-heptoxy-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide is sourced from PubChem (CID 18854102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).