N-benzyl-N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-1,3-benzothiazole-2-carboxamide

C23H16ClN3OS2 — CID 41115691

IUPACN-benzyl-N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-1,3-benzothiazole-2-carboxamide
SMILESCc1ccc(Cl)c2sc(N(Cc3ccccc3)C(=O)c3nc4ccccc4s3)nc12
InChIInChI=1S/C23H16ClN3OS2/c1-14-11-12-16(24)20-19(14)26-23(30-20)27(13-15-7-3-2-4-8-15)22(28)21-25-17-9-5-6-10-18(17)29-21/h2-12H,13H2,1H3
InChIKeyFKHACULYGUOSPC-UHFFFAOYSA-N
MW449.99 g/mol
LogP6.71
Rot. Bonds4

About N-benzyl-N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-1,3-benzothiazole-2-carboxamide

N-benzyl-N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-1,3-benzothiazole-2-carboxamide (PubChem CID 41115691) has the molecular formula C23H16ClN3OS2 and a molecular weight of 449.99 g/mol. Its IUPAC name is N-benzyl-N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-1,3-benzothiazole-2-carboxamide.

Molecular Properties

Compound NameN-benzyl-N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-1,3-benzothiazole-2-carboxamide
PubChem CID41115691
Molecular FormulaC23H16ClN3OS2
Molecular Weight449.99 g/mol
Exact Mass449.04
IUPAC NameN-benzyl-N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-1,3-benzothiazole-2-carboxamide
SMILESCc1ccc(Cl)c2sc(N(Cc3ccccc3)C(=O)c3nc4ccccc4s3)nc12
InChIInChI=1S/C23H16ClN3OS2/c1-14-11-12-16(24)20-19(14)26-23(30-20)27(13-15-7-3-2-4-8-15)22(28)21-25-17-9-5-6-10-18(17)29-21/h2-12H,13H2,1H3
InChIKeyFKHACULYGUOSPC-UHFFFAOYSA-N
XLogP6.71
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.99
LogP ≤ 56.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-benzyl-N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-methylsulfonylbenzamide
CID 41115770
N-benzyl-N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-2-(2,4,6-trimethylphenyl)acetamide
CID 43989769
N-benzyl-N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-phenoxypropanamide
CID 41115698
4-benzyl-N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)benzamide
CID 30711514
N-benzyl-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-4-methylsulfonylbenzamide
CID 41115310
N-[2-(dimethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-1,3-benzothiazole-2-carboxamide
CID 7208322
N-(4-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-1,3-benzothiazole-2-carboxamide;hydrochloride
CID 16808409
N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-methyl-N-(pyridin-2-ylmethyl)benzamide
CID 40699777
N-benzyl-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-3-methylsulfanylbenzamide
CID 41115302
N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-2-(2-methoxyphenoxy)-N-(pyridin-3-ylmethyl)acetamide
CID 43966663
N-(1,3-benzothiazol-2-yl)-N-benzyl-2,4-dimethylbenzamide
CID 41109544
N-benzyl-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-2-(4-ethylphenyl)acetamide
CID 43990074

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-1,3-benzothiazole-2-carboxamide?
The IUPAC name of N-benzyl-N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-1,3-benzothiazole-2-carboxamide (CID 41115691) is N-benzyl-N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-1,3-benzothiazole-2-carboxamide.
What is the SMILES notation for N-benzyl-N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-1,3-benzothiazole-2-carboxamide?
The canonical SMILES for N-benzyl-N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-1,3-benzothiazole-2-carboxamide is Cc1ccc(Cl)c2sc(N(Cc3ccccc3)C(=O)c3nc4ccccc4s3)nc12.
What is the InChIKey of N-benzyl-N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-1,3-benzothiazole-2-carboxamide?
The InChIKey is FKHACULYGUOSPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16ClN3OS2/c1-14-11-12-16(24)20-19(14)26-23(30-20)27(13-15-7-3-2-4-8-15)22(28)21-25-17-9-5-6-10-18(17)29-21/h2-12H,13H2,1H3.
What are the key properties of N-benzyl-N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-1,3-benzothiazole-2-carboxamide?
N-benzyl-N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-1,3-benzothiazole-2-carboxamide has a molecular weight of 449.99 g/mol, XLogP of 6.71, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-1,3-benzothiazole-2-carboxamide is sourced from PubChem (CID 41115691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).