N-[4-(1,3-benzothiazol-2-ylsulfanyl)phenyl]-3-methylbenzamide

C21H16N2OS2 — CID 163752210

IUPACN-[4-(1,3-benzothiazol-2-ylsulfanyl)phenyl]-3-methylbenzamide
SMILESCc1cccc(C(=O)Nc2ccc(Sc3nc4ccccc4s3)cc2)c1
InChIInChI=1S/C21H16N2OS2/c1-14-5-4-6-15(13-14)20(24)22-16-9-11-17(12-10-16)25-21-23-18-7-2-3-8-19(18)26-21/h2-13H,1H3,(H,22,24)
InChIKeyQKOJAORDJBUOMJ-UHFFFAOYSA-N
MW376.51 g/mol
LogP6.01
Rot. Bonds4

About N-[4-(1,3-benzothiazol-2-ylsulfanyl)phenyl]-3-methylbenzamide

N-[4-(1,3-benzothiazol-2-ylsulfanyl)phenyl]-3-methylbenzamide (PubChem CID 163752210) has the molecular formula C21H16N2OS2 and a molecular weight of 376.51 g/mol. Its IUPAC name is N-[4-(1,3-benzothiazol-2-ylsulfanyl)phenyl]-3-methylbenzamide.

Molecular Properties

Compound NameN-[4-(1,3-benzothiazol-2-ylsulfanyl)phenyl]-3-methylbenzamide
PubChem CID163752210
Molecular FormulaC21H16N2OS2
Molecular Weight376.51 g/mol
Exact Mass376.07
IUPAC NameN-[4-(1,3-benzothiazol-2-ylsulfanyl)phenyl]-3-methylbenzamide
SMILESCc1cccc(C(=O)Nc2ccc(Sc3nc4ccccc4s3)cc2)c1
InChIInChI=1S/C21H16N2OS2/c1-14-5-4-6-15(13-14)20(24)22-16-9-11-17(12-10-16)25-21-23-18-7-2-3-8-19(18)26-21/h2-13H,1H3,(H,22,24)
InChIKeyQKOJAORDJBUOMJ-UHFFFAOYSA-N
XLogP6.01
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.51
LogP ≤ 56.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-(1,3-benzothiazol-2-yl)phenyl]-3-methylbenzamide
CID 780722
3-methyl-N-[2-(3-methylbutylsulfanyl)-1,3-benzothiazol-6-yl]benzamide
CID 2034693
N-(2-amino-1,3-benzothiazol-6-yl)-3-methylbenzamide
CID 50882009
1-[4-(1,3-benzothiazol-2-ylsulfanyl)phenyl]-3-(3,4-difluorophenyl)urea
CID 163364545
[2-(1,3-benzothiazol-2-yl)-5-[(3-methylbenzoyl)amino]phenyl] 3-methylbenzoate
CID 3544974
N-(4-acetamidophenyl)-3-methylbenzamide
CID 730082
N-[4-(1,3-benzothiazol-2-yl)phenyl]-3-iodobenzamide
CID 2266955
N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)benzamide
CID 959118
N-[4-(difluoromethylsulfanyl)phenyl]-3-methylbenzamide
CID 7731668
N-[2-(1,3-benzothiazol-2-yl)ethyl]-3-methylbenzamide
CID 51207900
3-methyl-N-[4-[2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide
CID 19712002
N-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]-1,3-benzothiazole-2-carboxamide
CID 122297707

Frequently Asked Questions

What is the IUPAC name of N-[4-(1,3-benzothiazol-2-ylsulfanyl)phenyl]-3-methylbenzamide?
The IUPAC name of N-[4-(1,3-benzothiazol-2-ylsulfanyl)phenyl]-3-methylbenzamide (CID 163752210) is N-[4-(1,3-benzothiazol-2-ylsulfanyl)phenyl]-3-methylbenzamide.
What is the SMILES notation for N-[4-(1,3-benzothiazol-2-ylsulfanyl)phenyl]-3-methylbenzamide?
The canonical SMILES for N-[4-(1,3-benzothiazol-2-ylsulfanyl)phenyl]-3-methylbenzamide is Cc1cccc(C(=O)Nc2ccc(Sc3nc4ccccc4s3)cc2)c1.
What is the InChIKey of N-[4-(1,3-benzothiazol-2-ylsulfanyl)phenyl]-3-methylbenzamide?
The InChIKey is QKOJAORDJBUOMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N2OS2/c1-14-5-4-6-15(13-14)20(24)22-16-9-11-17(12-10-16)25-21-23-18-7-2-3-8-19(18)26-21/h2-13H,1H3,(H,22,24).
What are the key properties of N-[4-(1,3-benzothiazol-2-ylsulfanyl)phenyl]-3-methylbenzamide?
N-[4-(1,3-benzothiazol-2-ylsulfanyl)phenyl]-3-methylbenzamide has a molecular weight of 376.51 g/mol, XLogP of 6.01, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1,3-benzothiazol-2-ylsulfanyl)phenyl]-3-methylbenzamide is sourced from PubChem (CID 163752210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).