[2-[(4,6-dimethyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 4-propan-2-ylbenzoate

C21H22N2O3S — CID 7542246

IUPAC[2-[(4,6-dimethyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 4-propan-2-ylbenzoate
SMILESCc1cc(C)c2nc(NC(=O)COC(=O)c3ccc(C(C)C)cc3)sc2c1
InChIInChI=1S/C21H22N2O3S/c1-12(2)15-5-7-16(8-6-15)20(25)26-11-18(24)22-21-23-19-14(4)9-13(3)10-17(19)27-21/h5-10,12H,11H2,1-4H3,(H,22,23,24)
InChIKeyYSYJKVQXNAYEBE-UHFFFAOYSA-N
MW382.49 g/mol
LogP4.83
Rot. Bonds5

About [2-[(4,6-dimethyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 4-propan-2-ylbenzoate

[2-[(4,6-dimethyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 4-propan-2-ylbenzoate (PubChem CID 7542246) has the molecular formula C21H22N2O3S and a molecular weight of 382.49 g/mol. Its IUPAC name is [2-[(4,6-dimethyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 4-propan-2-ylbenzoate.

Molecular Properties

Compound Name[2-[(4,6-dimethyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 4-propan-2-ylbenzoate
PubChem CID7542246
Molecular FormulaC21H22N2O3S
Molecular Weight382.49 g/mol
Exact Mass382.14
IUPAC Name[2-[(4,6-dimethyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 4-propan-2-ylbenzoate
SMILESCc1cc(C)c2nc(NC(=O)COC(=O)c3ccc(C(C)C)cc3)sc2c1
InChIInChI=1S/C21H22N2O3S/c1-12(2)15-5-7-16(8-6-15)20(25)26-11-18(24)22-21-23-19-14(4)9-13(3)10-17(19)27-21/h5-10,12H,11H2,1-4H3,(H,22,23,24)
InChIKeyYSYJKVQXNAYEBE-UHFFFAOYSA-N
XLogP4.83
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.49
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-[(4,6-dimethyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 4-propan-2-ylbenzoate with MolForge

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Related Compounds

[2-[(4,6-dimethyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 4-methoxybenzoate
CID 7540712
[2-[(4,6-dimethyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 4-(hydroxymethyl)benzoate
CID 7680644
[2-[(4,6-dimethyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 4-ethoxybenzoate
CID 7542324
[2-[(4,6-dimethyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 7679590
[2-[(4,6-dimethyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 4-amino-3-nitrobenzoate
CID 7494672
[2-[(4,6-dimethyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 4-methyl-3-nitrobenzoate
CID 7549250
[2-[(4,6-dimethyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2,2-dimethylpropanoate
CID 23790582
[2-[(4,6-dimethyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 5-chloro-2-methoxybenzoate
CID 7548274
[2-[(4,6-dimethyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate
CID 7542388
[2-[(4,6-dimethyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 1H-indole-2-carboxylate
CID 7561238
2-(4-acetyl-2-methoxyphenoxy)-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)acetamide
CID 40600944
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-2-(2,4,6-trichloro-3,5-dimethylphenoxy)acetamide
CID 17110805

Frequently Asked Questions

What is the IUPAC name of [2-[(4,6-dimethyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 4-propan-2-ylbenzoate?
The IUPAC name of [2-[(4,6-dimethyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 4-propan-2-ylbenzoate (CID 7542246) is [2-[(4,6-dimethyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 4-propan-2-ylbenzoate.
What is the SMILES notation for [2-[(4,6-dimethyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 4-propan-2-ylbenzoate?
The canonical SMILES for [2-[(4,6-dimethyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 4-propan-2-ylbenzoate is Cc1cc(C)c2nc(NC(=O)COC(=O)c3ccc(C(C)C)cc3)sc2c1.
What is the InChIKey of [2-[(4,6-dimethyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 4-propan-2-ylbenzoate?
The InChIKey is YSYJKVQXNAYEBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O3S/c1-12(2)15-5-7-16(8-6-15)20(25)26-11-18(24)22-21-23-19-14(4)9-13(3)10-17(19)27-21/h5-10,12H,11H2,1-4H3,(H,22,23,24).
What are the key properties of [2-[(4,6-dimethyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 4-propan-2-ylbenzoate?
[2-[(4,6-dimethyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 4-propan-2-ylbenzoate has a molecular weight of 382.49 g/mol, XLogP of 4.83, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4,6-dimethyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 4-propan-2-ylbenzoate is sourced from PubChem (CID 7542246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).