N-[2-[(4-bromophenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]-2-methylbenzamide

C22H17BrN2OS2 — CID 5009481

IUPACN-[2-[(4-bromophenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]-2-methylbenzamide
SMILESCc1ccccc1C(=O)Nc1ccc2nc(SCc3ccc(Br)cc3)sc2c1
InChIInChI=1S/C22H17BrN2OS2/c1-14-4-2-3-5-18(14)21(26)24-17-10-11-19-20(12-17)28-22(25-19)27-13-15-6-8-16(23)9-7-15/h2-12H,13H2,1H3,(H,24,26)
InChIKeyCQTOSEWUBCMVEW-UHFFFAOYSA-N
MW469.43 g/mol
LogP6.91
Rot. Bonds5

About N-[2-[(4-bromophenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]-2-methylbenzamide

N-[2-[(4-bromophenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]-2-methylbenzamide (PubChem CID 5009481) has the molecular formula C22H17BrN2OS2 and a molecular weight of 469.43 g/mol. Its IUPAC name is N-[2-[(4-bromophenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]-2-methylbenzamide.

Molecular Properties

Compound NameN-[2-[(4-bromophenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]-2-methylbenzamide
PubChem CID5009481
Molecular FormulaC22H17BrN2OS2
Molecular Weight469.43 g/mol
Exact Mass468.00
IUPAC NameN-[2-[(4-bromophenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]-2-methylbenzamide
SMILESCc1ccccc1C(=O)Nc1ccc2nc(SCc3ccc(Br)cc3)sc2c1
InChIInChI=1S/C22H17BrN2OS2/c1-14-4-2-3-5-18(14)21(26)24-17-10-11-19-20(12-17)28-22(25-19)27-13-15-6-8-16(23)9-7-15/h2-12H,13H2,1H3,(H,24,26)
InChIKeyCQTOSEWUBCMVEW-UHFFFAOYSA-N
XLogP6.91
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.43
LogP ≤ 56.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-[(4-bromophenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]-2-(4-methylpiperazine-1-carbonyl)benzamide
CID 23907706
N-(2-benzylsulfanyl-1,3-benzothiazol-6-yl)-2-chlorobenzamide
CID 3542038
N-[2-[(4-tert-butylphenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]-2-chlorobenzamide
CID 4546732
2-methyl-N-[2-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide
CID 980090
N-[2-[(4-methylphenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]acetamide
CID 23613262
N-[2-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-2-methylbenzamide
CID 980193
2-chloro-N-[2-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide
CID 46264043
N-[2-[(3-acetyl-2,4,6-trimethylphenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]naphthalene-1-carboxamide
CID 3639226
2-methyl-N-[2-[2-[(1-methyl-5-oxopyrrolidin-3-yl)amino]-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide
CID 177333336
2-[[2-[(2-cyanophenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]carbamoyl]benzoic acid
CID 3134917
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[2-[(4-tert-butylphenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]acetamide
CID 3886364
N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)naphthalene-1-carboxamide
CID 1040773

Frequently Asked Questions

What is the IUPAC name of N-[2-[(4-bromophenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]-2-methylbenzamide?
The IUPAC name of N-[2-[(4-bromophenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]-2-methylbenzamide (CID 5009481) is N-[2-[(4-bromophenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]-2-methylbenzamide.
What is the SMILES notation for N-[2-[(4-bromophenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]-2-methylbenzamide?
The canonical SMILES for N-[2-[(4-bromophenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]-2-methylbenzamide is Cc1ccccc1C(=O)Nc1ccc2nc(SCc3ccc(Br)cc3)sc2c1.
What is the InChIKey of N-[2-[(4-bromophenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]-2-methylbenzamide?
The InChIKey is CQTOSEWUBCMVEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17BrN2OS2/c1-14-4-2-3-5-18(14)21(26)24-17-10-11-19-20(12-17)28-22(25-19)27-13-15-6-8-16(23)9-7-15/h2-12H,13H2,1H3,(H,24,26).
What are the key properties of N-[2-[(4-bromophenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]-2-methylbenzamide?
N-[2-[(4-bromophenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]-2-methylbenzamide has a molecular weight of 469.43 g/mol, XLogP of 6.91, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(4-bromophenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]-2-methylbenzamide is sourced from PubChem (CID 5009481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).