2-[(4,5-dimethyl-1,3-benzothiazol-2-yl)amino]-1-(3,4-dimethylphenyl)propan-1-one

C20H22N2OS — CID 19213635

IUPAC2-[(4,5-dimethyl-1,3-benzothiazol-2-yl)amino]-1-(3,4-dimethylphenyl)propan-1-one
SMILESCc1ccc(C(=O)C(C)Nc2nc3c(C)c(C)ccc3s2)cc1C
InChIInChI=1S/C20H22N2OS/c1-11-6-8-16(10-13(11)3)19(23)15(5)21-20-22-18-14(4)12(2)7-9-17(18)24-20/h6-10,15H,1-5H3,(H,21,22)
InChIKeyWGNPBGFKIMXCDG-UHFFFAOYSA-N
MW338.48 g/mol
LogP5.21
Rot. Bonds4

About 2-[(4,5-dimethyl-1,3-benzothiazol-2-yl)amino]-1-(3,4-dimethylphenyl)propan-1-one

2-[(4,5-dimethyl-1,3-benzothiazol-2-yl)amino]-1-(3,4-dimethylphenyl)propan-1-one (PubChem CID 19213635) has the molecular formula C20H22N2OS and a molecular weight of 338.48 g/mol. Its IUPAC name is 2-[(4,5-dimethyl-1,3-benzothiazol-2-yl)amino]-1-(3,4-dimethylphenyl)propan-1-one.

Molecular Properties

Compound Name2-[(4,5-dimethyl-1,3-benzothiazol-2-yl)amino]-1-(3,4-dimethylphenyl)propan-1-one
PubChem CID19213635
Molecular FormulaC20H22N2OS
Molecular Weight338.48 g/mol
Exact Mass338.15
IUPAC Name2-[(4,5-dimethyl-1,3-benzothiazol-2-yl)amino]-1-(3,4-dimethylphenyl)propan-1-one
SMILESCc1ccc(C(=O)C(C)Nc2nc3c(C)c(C)ccc3s2)cc1C
InChIInChI=1S/C20H22N2OS/c1-11-6-8-16(10-13(11)3)19(23)15(5)21-20-22-18-14(4)12(2)7-9-17(18)24-20/h6-10,15H,1-5H3,(H,21,22)
InChIKeyWGNPBGFKIMXCDG-UHFFFAOYSA-N
XLogP5.21
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.48
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N'-(4,5-dimethyl-1,3-benzothiazol-2-yl)-4-fluorobenzohydrazide
CID 4248363
N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-4-methylbenzamide
CID 3329681
2-[(4,5-dimethyl-1,3-benzothiazol-2-yl)amino]-1-(4-methylphenyl)ethanone
CID 19213615
N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)acetamide
CID 7597284
1-(4-ethoxyphenyl)-2-[(4-methoxy-1,3-benzothiazol-2-yl)amino]propan-1-one;hydrobromide
CID 19234227
1-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-(3,5-dimethylphenyl)urea
CID 121080705
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)-2-methoxybenzamide
CID 5139354
N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2,5-dimethoxybenzamide
CID 16848795
[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(3,4-dimethylphenyl)methanone
CID 7577696
4,5-dibromo-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)thiophene-2-carboxamide
CID 19219384
2-(4-chloro-2-methylphenoxy)-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)propanamide
CID 19210259

Frequently Asked Questions

What is the IUPAC name of 2-[(4,5-dimethyl-1,3-benzothiazol-2-yl)amino]-1-(3,4-dimethylphenyl)propan-1-one?
The IUPAC name of 2-[(4,5-dimethyl-1,3-benzothiazol-2-yl)amino]-1-(3,4-dimethylphenyl)propan-1-one (CID 19213635) is 2-[(4,5-dimethyl-1,3-benzothiazol-2-yl)amino]-1-(3,4-dimethylphenyl)propan-1-one.
What is the SMILES notation for 2-[(4,5-dimethyl-1,3-benzothiazol-2-yl)amino]-1-(3,4-dimethylphenyl)propan-1-one?
The canonical SMILES for 2-[(4,5-dimethyl-1,3-benzothiazol-2-yl)amino]-1-(3,4-dimethylphenyl)propan-1-one is Cc1ccc(C(=O)C(C)Nc2nc3c(C)c(C)ccc3s2)cc1C.
What is the InChIKey of 2-[(4,5-dimethyl-1,3-benzothiazol-2-yl)amino]-1-(3,4-dimethylphenyl)propan-1-one?
The InChIKey is WGNPBGFKIMXCDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2OS/c1-11-6-8-16(10-13(11)3)19(23)15(5)21-20-22-18-14(4)12(2)7-9-17(18)24-20/h6-10,15H,1-5H3,(H,21,22).
What are the key properties of 2-[(4,5-dimethyl-1,3-benzothiazol-2-yl)amino]-1-(3,4-dimethylphenyl)propan-1-one?
2-[(4,5-dimethyl-1,3-benzothiazol-2-yl)amino]-1-(3,4-dimethylphenyl)propan-1-one has a molecular weight of 338.48 g/mol, XLogP of 5.21, 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-(3,4-dimethylphenyl)propan-1-one is sourced from PubChem (CID 19213635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).