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

C19H18N2O4S — CID 7680644

IUPAC[2-[(4,6-dimethyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 4-(hydroxymethyl)benzoate
SMILESCc1cc(C)c2nc(NC(=O)COC(=O)c3ccc(CO)cc3)sc2c1
InChIInChI=1S/C19H18N2O4S/c1-11-7-12(2)17-15(8-11)26-19(21-17)20-16(23)10-25-18(24)14-5-3-13(9-22)4-6-14/h3-8,22H,9-10H2,1-2H3,(H,20,21,23)
InChIKeyKWEPTHLSQPFWGE-UHFFFAOYSA-N
MW370.43 g/mol
LogP3.20
Rot. Bonds5

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

[2-[(4,6-dimethyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 4-(hydroxymethyl)benzoate (PubChem CID 7680644) has the molecular formula C19H18N2O4S and a molecular weight of 370.43 g/mol. Its IUPAC name is [2-[(4,6-dimethyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 4-(hydroxymethyl)benzoate.

Molecular Properties

Compound Name[2-[(4,6-dimethyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 4-(hydroxymethyl)benzoate
PubChem CID7680644
Molecular FormulaC19H18N2O4S
Molecular Weight370.43 g/mol
Exact Mass370.10
IUPAC Name[2-[(4,6-dimethyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 4-(hydroxymethyl)benzoate
SMILESCc1cc(C)c2nc(NC(=O)COC(=O)c3ccc(CO)cc3)sc2c1
InChIInChI=1S/C19H18N2O4S/c1-11-7-12(2)17-15(8-11)26-19(21-17)20-16(23)10-25-18(24)14-5-3-13(9-22)4-6-14/h3-8,22H,9-10H2,1-2H3,(H,20,21,23)
InChIKeyKWEPTHLSQPFWGE-UHFFFAOYSA-N
XLogP3.20
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.43
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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-propan-2-ylbenzoate
CID 7542246
[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] 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-[(4,6-dimethyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 5-chloro-2-methoxybenzoate
CID 7548274
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-2-(4-propylphenoxy)acetamide
CID 19214311
2-(4-bromophenyl)-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)acetamide
CID 7926926

Frequently Asked Questions

What is the IUPAC name of [2-[(4,6-dimethyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 4-(hydroxymethyl)benzoate?
The IUPAC name of [2-[(4,6-dimethyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 4-(hydroxymethyl)benzoate (CID 7680644) is [2-[(4,6-dimethyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 4-(hydroxymethyl)benzoate.
What is the SMILES notation for [2-[(4,6-dimethyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 4-(hydroxymethyl)benzoate?
The canonical SMILES for [2-[(4,6-dimethyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 4-(hydroxymethyl)benzoate is Cc1cc(C)c2nc(NC(=O)COC(=O)c3ccc(CO)cc3)sc2c1.
What is the InChIKey of [2-[(4,6-dimethyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 4-(hydroxymethyl)benzoate?
The InChIKey is KWEPTHLSQPFWGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O4S/c1-11-7-12(2)17-15(8-11)26-19(21-17)20-16(23)10-25-18(24)14-5-3-13(9-22)4-6-14/h3-8,22H,9-10H2,1-2H3,(H,20,21,23).
What are the key properties of [2-[(4,6-dimethyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 4-(hydroxymethyl)benzoate?
[2-[(4,6-dimethyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 4-(hydroxymethyl)benzoate has a molecular weight of 370.43 g/mol, XLogP of 3.20, 5 rotatable bonds, 2 hydrogen bond donors, and 6 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-(hydroxymethyl)benzoate is sourced from PubChem (CID 7680644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).