2-[(4,5-dimethyl-1,3-benzothiazol-2-yl)amino]-1-(4-methylphenyl)ethanone

C18H18N2OS — CID 19213615

IUPAC2-[(4,5-dimethyl-1,3-benzothiazol-2-yl)amino]-1-(4-methylphenyl)ethanone
SMILESCc1ccc(C(=O)CNc2nc3c(C)c(C)ccc3s2)cc1
InChIInChI=1S/C18H18N2OS/c1-11-4-7-14(8-5-11)15(21)10-19-18-20-17-13(3)12(2)6-9-16(17)22-18/h4-9H,10H2,1-3H3,(H,19,20)
InChIKeyHANDAYKMZBWFGG-UHFFFAOYSA-N
MW310.42 g/mol
LogP4.52
Rot. Bonds4

About 2-[(4,5-dimethyl-1,3-benzothiazol-2-yl)amino]-1-(4-methylphenyl)ethanone

2-[(4,5-dimethyl-1,3-benzothiazol-2-yl)amino]-1-(4-methylphenyl)ethanone (PubChem CID 19213615) has the molecular formula C18H18N2OS and a molecular weight of 310.42 g/mol. Its IUPAC name is 2-[(4,5-dimethyl-1,3-benzothiazol-2-yl)amino]-1-(4-methylphenyl)ethanone.

Molecular Properties

Compound Name2-[(4,5-dimethyl-1,3-benzothiazol-2-yl)amino]-1-(4-methylphenyl)ethanone
PubChem CID19213615
Molecular FormulaC18H18N2OS
Molecular Weight310.42 g/mol
Exact Mass310.11
IUPAC Name2-[(4,5-dimethyl-1,3-benzothiazol-2-yl)amino]-1-(4-methylphenyl)ethanone
SMILESCc1ccc(C(=O)CNc2nc3c(C)c(C)ccc3s2)cc1
InChIInChI=1S/C18H18N2OS/c1-11-4-7-14(8-5-11)15(21)10-19-18-20-17-13(3)12(2)6-9-16(17)22-18/h4-9H,10H2,1-3H3,(H,19,20)
InChIKeyHANDAYKMZBWFGG-UHFFFAOYSA-N
XLogP4.52
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.42
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-bromophenyl)-2-[(4,5-dimethyl-1,3-benzothiazol-2-yl)amino]ethanone
CID 19213613
N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-4-methylbenzamide
CID 3329681
1-(4-fluorophenyl)-2-[(6-methyl-1,3-benzothiazol-2-yl)amino]ethanone
CID 110825424
1-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-(3,5-dimethylphenyl)urea
CID 121080705
N'-(4,5-dimethyl-1,3-benzothiazol-2-yl)-4-fluorobenzohydrazide
CID 4248363
N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-methylbenzamide
CID 7192499
2-[(4,5-dimethyl-1,3-benzothiazol-2-yl)amino]-1-(3,4-dimethylphenyl)propan-1-one
CID 19213635
N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)acetamide
CID 7597284
1-(2,4-dimethylphenyl)-2-[(4-ethoxy-1,3-benzothiazol-2-yl)amino]ethanone
CID 19214458
2-[(4-ethoxy-1,3-benzothiazol-2-yl)amino]-1-(4-ethylphenyl)ethanone
CID 19214437
N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2-(4-methoxyphenyl)acetamide
CID 8719026
2-[(4-ethoxy-1,3-benzothiazol-2-yl)amino]-1-(4-ethylphenyl)ethanone;hydrobromide
CID 19234240

Frequently Asked Questions

What is the IUPAC name of 2-[(4,5-dimethyl-1,3-benzothiazol-2-yl)amino]-1-(4-methylphenyl)ethanone?
The IUPAC name of 2-[(4,5-dimethyl-1,3-benzothiazol-2-yl)amino]-1-(4-methylphenyl)ethanone (CID 19213615) is 2-[(4,5-dimethyl-1,3-benzothiazol-2-yl)amino]-1-(4-methylphenyl)ethanone.
What is the SMILES notation for 2-[(4,5-dimethyl-1,3-benzothiazol-2-yl)amino]-1-(4-methylphenyl)ethanone?
The canonical SMILES for 2-[(4,5-dimethyl-1,3-benzothiazol-2-yl)amino]-1-(4-methylphenyl)ethanone is Cc1ccc(C(=O)CNc2nc3c(C)c(C)ccc3s2)cc1.
What is the InChIKey of 2-[(4,5-dimethyl-1,3-benzothiazol-2-yl)amino]-1-(4-methylphenyl)ethanone?
The InChIKey is HANDAYKMZBWFGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2OS/c1-11-4-7-14(8-5-11)15(21)10-19-18-20-17-13(3)12(2)6-9-16(17)22-18/h4-9H,10H2,1-3H3,(H,19,20).
What are the key properties of 2-[(4,5-dimethyl-1,3-benzothiazol-2-yl)amino]-1-(4-methylphenyl)ethanone?
2-[(4,5-dimethyl-1,3-benzothiazol-2-yl)amino]-1-(4-methylphenyl)ethanone has a molecular weight of 310.42 g/mol, XLogP of 4.52, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,5-dimethyl-1,3-benzothiazol-2-yl)amino]-1-(4-methylphenyl)ethanone is sourced from PubChem (CID 19213615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).