4-butoxy-N-(4,5-dichloro-1,3-benzothiazol-2-yl)benzamide

C18H16Cl2N2O2S — CID 40605559

IUPAC4-butoxy-N-(4,5-dichloro-1,3-benzothiazol-2-yl)benzamide
SMILESCCCCOc1ccc(C(=O)Nc2nc3c(Cl)c(Cl)ccc3s2)cc1
InChIInChI=1S/C18H16Cl2N2O2S/c1-2-3-10-24-12-6-4-11(5-7-12)17(23)22-18-21-16-14(25-18)9-8-13(19)15(16)20/h4-9H,2-3,10H2,1H3,(H,21,22,23)
InChIKeyXXIUDJLQWVBGBI-UHFFFAOYSA-N
MW395.31 g/mol
LogP6.03
Rot. Bonds6

About 4-butoxy-N-(4,5-dichloro-1,3-benzothiazol-2-yl)benzamide

4-butoxy-N-(4,5-dichloro-1,3-benzothiazol-2-yl)benzamide (PubChem CID 40605559) has the molecular formula C18H16Cl2N2O2S and a molecular weight of 395.31 g/mol. Its IUPAC name is 4-butoxy-N-(4,5-dichloro-1,3-benzothiazol-2-yl)benzamide.

Molecular Properties

Compound Name4-butoxy-N-(4,5-dichloro-1,3-benzothiazol-2-yl)benzamide
PubChem CID40605559
Molecular FormulaC18H16Cl2N2O2S
Molecular Weight395.31 g/mol
Exact Mass394.03
IUPAC Name4-butoxy-N-(4,5-dichloro-1,3-benzothiazol-2-yl)benzamide
SMILESCCCCOc1ccc(C(=O)Nc2nc3c(Cl)c(Cl)ccc3s2)cc1
InChIInChI=1S/C18H16Cl2N2O2S/c1-2-3-10-24-12-6-4-11(5-7-12)17(23)22-18-21-16-14(25-18)9-8-13(19)15(16)20/h4-9H,2-3,10H2,1H3,(H,21,22,23)
InChIKeyXXIUDJLQWVBGBI-UHFFFAOYSA-N
XLogP6.03
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.31
LogP ≤ 56.03
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

methyl 4-[(4,5-dichloro-1,3-benzothiazol-2-yl)carbamoyl]benzoate
CID 2150731
4-tert-butyl-N-(4,5-dichloro-1,3-benzothiazol-2-yl)benzamide
CID 40603954
N-(4-ethyl-1,3-benzothiazol-2-yl)-4-pentoxybenzamide
CID 41235388
N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-pentoxybenzamide
CID 42387687
N-(4-bromo-1,3-benzothiazol-2-yl)-4-pentoxybenzamide
CID 41235389
N-(6-chloro-1,3-benzothiazol-2-yl)-4-hexoxybenzamide
CID 18854021
N-(4,5-dichloro-1,3-benzothiazol-2-yl)-3-phenoxypropanamide
CID 7192820
N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-4-pentoxybenzamide
CID 41047701
N-(4,5-dichloro-1,3-benzothiazol-2-yl)-2-(4-fluorophenoxy)acetamide
CID 43988757
3-butoxy-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)benzamide
CID 3483911
N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-ethylsulfonylbenzamide
CID 7579507
ethyl 2-[(4-butoxybenzoyl)amino]-1,3-benzothiazole-6-carboxylate
CID 4106278

Frequently Asked Questions

What is the IUPAC name of 4-butoxy-N-(4,5-dichloro-1,3-benzothiazol-2-yl)benzamide?
The IUPAC name of 4-butoxy-N-(4,5-dichloro-1,3-benzothiazol-2-yl)benzamide (CID 40605559) is 4-butoxy-N-(4,5-dichloro-1,3-benzothiazol-2-yl)benzamide.
What is the SMILES notation for 4-butoxy-N-(4,5-dichloro-1,3-benzothiazol-2-yl)benzamide?
The canonical SMILES for 4-butoxy-N-(4,5-dichloro-1,3-benzothiazol-2-yl)benzamide is CCCCOc1ccc(C(=O)Nc2nc3c(Cl)c(Cl)ccc3s2)cc1.
What is the InChIKey of 4-butoxy-N-(4,5-dichloro-1,3-benzothiazol-2-yl)benzamide?
The InChIKey is XXIUDJLQWVBGBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16Cl2N2O2S/c1-2-3-10-24-12-6-4-11(5-7-12)17(23)22-18-21-16-14(25-18)9-8-13(19)15(16)20/h4-9H,2-3,10H2,1H3,(H,21,22,23).
What are the key properties of 4-butoxy-N-(4,5-dichloro-1,3-benzothiazol-2-yl)benzamide?
4-butoxy-N-(4,5-dichloro-1,3-benzothiazol-2-yl)benzamide has a molecular weight of 395.31 g/mol, XLogP of 6.03, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butoxy-N-(4,5-dichloro-1,3-benzothiazol-2-yl)benzamide is sourced from PubChem (CID 40605559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).