N-[2-[(4-tert-butylphenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]-2-chlorobenzamide

C25H23ClN2OS2 — CID 4546732

IUPACN-[2-[(4-tert-butylphenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]-2-chlorobenzamide
SMILESCC(C)(C)c1ccc(CSc2nc3ccc(NC(=O)c4ccccc4Cl)cc3s2)cc1
InChIInChI=1S/C25H23ClN2OS2/c1-25(2,3)17-10-8-16(9-11-17)15-30-24-28-21-13-12-18(14-22(21)31-24)27-23(29)19-6-4-5-7-20(19)26/h4-14H,15H2,1-3H3,(H,27,29)
InChIKeyICFVYKMFZYUKOS-UHFFFAOYSA-N
MW467.06 g/mol
LogP7.79
Rot. Bonds5

About N-[2-[(4-tert-butylphenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]-2-chlorobenzamide

N-[2-[(4-tert-butylphenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]-2-chlorobenzamide (PubChem CID 4546732) has the molecular formula C25H23ClN2OS2 and a molecular weight of 467.06 g/mol. Its IUPAC name is N-[2-[(4-tert-butylphenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]-2-chlorobenzamide.

Molecular Properties

Compound NameN-[2-[(4-tert-butylphenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]-2-chlorobenzamide
PubChem CID4546732
Molecular FormulaC25H23ClN2OS2
Molecular Weight467.06 g/mol
Exact Mass466.09
IUPAC NameN-[2-[(4-tert-butylphenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]-2-chlorobenzamide
SMILESCC(C)(C)c1ccc(CSc2nc3ccc(NC(=O)c4ccccc4Cl)cc3s2)cc1
InChIInChI=1S/C25H23ClN2OS2/c1-25(2,3)17-10-8-16(9-11-17)15-30-24-28-21-13-12-18(14-22(21)31-24)27-23(29)19-6-4-5-7-20(19)26/h4-14H,15H2,1-3H3,(H,27,29)
InChIKeyICFVYKMFZYUKOS-UHFFFAOYSA-N
XLogP7.79
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.06
LogP ≤ 57.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-benzylsulfanyl-1,3-benzothiazol-6-yl)-2-chlorobenzamide
CID 3542038
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[2-[(4-tert-butylphenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]acetamide
CID 3886364
N-[2-[(4-bromophenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]-2-methylbenzamide
CID 5009481
2-chloro-N-[2-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide
CID 46264043
N-[2-[(4-methylphenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]acetamide
CID 23613262
N-[2-[(4-bromophenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]-2-(4-methylpiperazine-1-carbonyl)benzamide
CID 23907706
N-[2-[2-(4-bromo-2-chloroanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-4-tert-butylbenzamide
CID 3249199
2-[[2-[(2-cyanophenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]carbamoyl]benzoic acid
CID 3134917
2-chloro-N-(2-hydrazinyl-1,3-benzothiazol-6-yl)benzamide
CID 50882049
N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)naphthalene-1-carboxamide
CID 1040773
N-[2-(2-methylpropylsulfanyl)-1,3-benzothiazol-6-yl]benzamide
CID 937136
N-[2-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-2-methylbenzamide
CID 980193

Frequently Asked Questions

What is the IUPAC name of N-[2-[(4-tert-butylphenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]-2-chlorobenzamide?
The IUPAC name of N-[2-[(4-tert-butylphenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]-2-chlorobenzamide (CID 4546732) is N-[2-[(4-tert-butylphenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]-2-chlorobenzamide.
What is the SMILES notation for N-[2-[(4-tert-butylphenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]-2-chlorobenzamide?
The canonical SMILES for N-[2-[(4-tert-butylphenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]-2-chlorobenzamide is CC(C)(C)c1ccc(CSc2nc3ccc(NC(=O)c4ccccc4Cl)cc3s2)cc1.
What is the InChIKey of N-[2-[(4-tert-butylphenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]-2-chlorobenzamide?
The InChIKey is ICFVYKMFZYUKOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClN2OS2/c1-25(2,3)17-10-8-16(9-11-17)15-30-24-28-21-13-12-18(14-22(21)31-24)27-23(29)19-6-4-5-7-20(19)26/h4-14H,15H2,1-3H3,(H,27,29).
What are the key properties of N-[2-[(4-tert-butylphenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]-2-chlorobenzamide?
N-[2-[(4-tert-butylphenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]-2-chlorobenzamide has a molecular weight of 467.06 g/mol, XLogP of 7.79, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(4-tert-butylphenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]-2-chlorobenzamide is sourced from PubChem (CID 4546732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).