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

C18H16Cl2N2OS — CID 40603954

IUPAC4-tert-butyl-N-(4,5-dichloro-1,3-benzothiazol-2-yl)benzamide
SMILESCC(C)(C)c1ccc(C(=O)Nc2nc3c(Cl)c(Cl)ccc3s2)cc1
InChIInChI=1S/C18H16Cl2N2OS/c1-18(2,3)11-6-4-10(5-7-11)16(23)22-17-21-15-13(24-17)9-8-12(19)14(15)20/h4-9H,1-3H3,(H,21,22,23)
InChIKeySEIUGGVVSZKRAC-UHFFFAOYSA-N
MW379.31 g/mol
LogP6.15
Rot. Bonds2

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

4-tert-butyl-N-(4,5-dichloro-1,3-benzothiazol-2-yl)benzamide (PubChem CID 40603954) has the molecular formula C18H16Cl2N2OS and a molecular weight of 379.31 g/mol. Its IUPAC name is 4-tert-butyl-N-(4,5-dichloro-1,3-benzothiazol-2-yl)benzamide.

Molecular Properties

Compound Name4-tert-butyl-N-(4,5-dichloro-1,3-benzothiazol-2-yl)benzamide
PubChem CID40603954
Molecular FormulaC18H16Cl2N2OS
Molecular Weight379.31 g/mol
Exact Mass378.04
IUPAC Name4-tert-butyl-N-(4,5-dichloro-1,3-benzothiazol-2-yl)benzamide
SMILESCC(C)(C)c1ccc(C(=O)Nc2nc3c(Cl)c(Cl)ccc3s2)cc1
InChIInChI=1S/C18H16Cl2N2OS/c1-18(2,3)11-6-4-10(5-7-11)16(23)22-17-21-15-13(24-17)9-8-12(19)14(15)20/h4-9H,1-3H3,(H,21,22,23)
InChIKeySEIUGGVVSZKRAC-UHFFFAOYSA-N
XLogP6.15
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.31
LogP ≤ 56.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-tert-butyl-N-[(4,5-dichloro-1,3-benzothiazol-2-yl)carbamothioyl]benzamide
CID 4306717
methyl 4-[(4,5-dichloro-1,3-benzothiazol-2-yl)carbamoyl]benzoate
CID 2150731
2-(4-tert-butylphenoxy)-N-(4,5-dichloro-1,3-benzothiazol-2-yl)-2-methylpropanamide
CID 17335910
4-butoxy-N-(4,5-dichloro-1,3-benzothiazol-2-yl)benzamide
CID 40605559
N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-methylbenzamide
CID 7192499
4-chloro-N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)benzamide
CID 7192526
N-[(4,5-dichloro-1,3-benzothiazol-2-yl)carbamothioyl]-2,2-dimethylpropanamide
CID 3588320
N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-methylsulfonylbenzamide
CID 7267223
N-(4,5-dichloro-1,3-benzothiazol-2-yl)-4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzamide
CID 5175673
N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-ethylsulfonylbenzamide
CID 7579507
2-(4-chlorophenoxy)-N-(4,5-dichloro-1,3-benzothiazol-2-yl)-2-methylpropanamide
CID 5161471
N-(4,5-dichloro-1,3-benzothiazol-2-yl)-2-methyl-2-phenoxypropanamide
CID 30307879

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-(4,5-dichloro-1,3-benzothiazol-2-yl)benzamide?
The IUPAC name of 4-tert-butyl-N-(4,5-dichloro-1,3-benzothiazol-2-yl)benzamide (CID 40603954) is 4-tert-butyl-N-(4,5-dichloro-1,3-benzothiazol-2-yl)benzamide.
What is the SMILES notation for 4-tert-butyl-N-(4,5-dichloro-1,3-benzothiazol-2-yl)benzamide?
The canonical SMILES for 4-tert-butyl-N-(4,5-dichloro-1,3-benzothiazol-2-yl)benzamide is CC(C)(C)c1ccc(C(=O)Nc2nc3c(Cl)c(Cl)ccc3s2)cc1.
What is the InChIKey of 4-tert-butyl-N-(4,5-dichloro-1,3-benzothiazol-2-yl)benzamide?
The InChIKey is SEIUGGVVSZKRAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16Cl2N2OS/c1-18(2,3)11-6-4-10(5-7-11)16(23)22-17-21-15-13(24-17)9-8-12(19)14(15)20/h4-9H,1-3H3,(H,21,22,23).
What are the key properties of 4-tert-butyl-N-(4,5-dichloro-1,3-benzothiazol-2-yl)benzamide?
4-tert-butyl-N-(4,5-dichloro-1,3-benzothiazol-2-yl)benzamide has a molecular weight of 379.31 g/mol, XLogP of 6.15, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-(4,5-dichloro-1,3-benzothiazol-2-yl)benzamide is sourced from PubChem (CID 40603954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).