4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-(2,4-dimethylphenyl)benzamide

C23H20N2OS2 — CID 4020876

IUPAC4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-(2,4-dimethylphenyl)benzamide
SMILESCc1ccc(NC(=O)c2ccc(CSc3nc4ccccc4s3)cc2)c(C)c1
InChIInChI=1S/C23H20N2OS2/c1-15-7-12-19(16(2)13-15)24-22(26)18-10-8-17(9-11-18)14-27-23-25-20-5-3-4-6-21(20)28-23/h3-13H,14H2,1-2H3,(H,24,26)
InChIKeyREZOVNSLTFSTPL-UHFFFAOYSA-N
MW404.56 g/mol
LogP6.46
Rot. Bonds5

About 4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-(2,4-dimethylphenyl)benzamide

4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-(2,4-dimethylphenyl)benzamide (PubChem CID 4020876) has the molecular formula C23H20N2OS2 and a molecular weight of 404.56 g/mol. Its IUPAC name is 4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-(2,4-dimethylphenyl)benzamide.

Molecular Properties

Compound Name4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-(2,4-dimethylphenyl)benzamide
PubChem CID4020876
Molecular FormulaC23H20N2OS2
Molecular Weight404.56 g/mol
Exact Mass404.10
IUPAC Name4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-(2,4-dimethylphenyl)benzamide
SMILESCc1ccc(NC(=O)c2ccc(CSc3nc4ccccc4s3)cc2)c(C)c1
InChIInChI=1S/C23H20N2OS2/c1-15-7-12-19(16(2)13-15)24-22(26)18-10-8-17(9-11-18)14-27-23-25-20-5-3-4-6-21(20)28-23/h3-13H,14H2,1-2H3,(H,24,26)
InChIKeyREZOVNSLTFSTPL-UHFFFAOYSA-N
XLogP6.46
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.56
LogP ≤ 56.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide
CID 26209944
4-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-N-(2,4-dimethylphenyl)benzamide
CID 980257
4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]benzamide
CID 27759893
N-[4-(1,3-benzothiazol-2-yl)-2-methylphenyl]-4-ethylbenzamide
CID 46502801
N-[5-(2-amino-2-oxoethyl)sulfanyl-4-methyl-1,3-thiazol-2-yl]-4-(1,3-benzothiazol-2-ylsulfanylmethyl)benzamide
CID 39025972
2-(1,3-benzothiazol-2-ylsulfanyl)-N-(2,4-dimethylphenyl)propanamide
CID 46620299
N-[3-[[4-(1,3-benzothiazol-2-ylsulfanylmethyl)benzoyl]amino]phenyl]furan-2-carboxamide
CID 46510563
N-(2,4-dimethylphenyl)-4-[[5-(3-phenylprop-2-enoylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzamide
CID 5032222
4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N'-(3-methylbutanoyl)benzohydrazide
CID 9399058
4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-[2-oxo-2-(propylamino)ethyl]benzamide
CID 78798944
4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-[(Z)-pentan-2-ylideneamino]benzamide
CID 9231645
4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N'-(cyclohexen-1-yl)benzohydrazide
CID 2353656

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-(2,4-dimethylphenyl)benzamide?
The IUPAC name of 4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-(2,4-dimethylphenyl)benzamide (CID 4020876) is 4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-(2,4-dimethylphenyl)benzamide.
What is the SMILES notation for 4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-(2,4-dimethylphenyl)benzamide?
The canonical SMILES for 4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-(2,4-dimethylphenyl)benzamide is Cc1ccc(NC(=O)c2ccc(CSc3nc4ccccc4s3)cc2)c(C)c1.
What is the InChIKey of 4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-(2,4-dimethylphenyl)benzamide?
The InChIKey is REZOVNSLTFSTPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N2OS2/c1-15-7-12-19(16(2)13-15)24-22(26)18-10-8-17(9-11-18)14-27-23-25-20-5-3-4-6-21(20)28-23/h3-13H,14H2,1-2H3,(H,24,26).
What are the key properties of 4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-(2,4-dimethylphenyl)benzamide?
4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-(2,4-dimethylphenyl)benzamide has a molecular weight of 404.56 g/mol, XLogP of 6.46, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-(2,4-dimethylphenyl)benzamide is sourced from PubChem (CID 4020876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).