[2-[(4,6-dimethyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 5-chloro-2-methoxybenzoate

C19H17ClN2O4S — CID 7548274

IUPAC[2-[(4,6-dimethyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 5-chloro-2-methoxybenzoate
SMILESCOc1ccc(Cl)cc1C(=O)OCC(=O)Nc1nc2c(C)cc(C)cc2s1
InChIInChI=1S/C19H17ClN2O4S/c1-10-6-11(2)17-15(7-10)27-19(22-17)21-16(23)9-26-18(24)13-8-12(20)4-5-14(13)25-3/h4-8H,9H2,1-3H3,(H,21,22,23)
InChIKeyFHNZIEYTNOVWOY-UHFFFAOYSA-N
MW404.88 g/mol
LogP4.37
Rot. Bonds5

About [2-[(4,6-dimethyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 5-chloro-2-methoxybenzoate

[2-[(4,6-dimethyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 5-chloro-2-methoxybenzoate (PubChem CID 7548274) has the molecular formula C19H17ClN2O4S and a molecular weight of 404.88 g/mol. Its IUPAC name is [2-[(4,6-dimethyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 5-chloro-2-methoxybenzoate.

Molecular Properties

Compound Name[2-[(4,6-dimethyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 5-chloro-2-methoxybenzoate
PubChem CID7548274
Molecular FormulaC19H17ClN2O4S
Molecular Weight404.88 g/mol
Exact Mass404.06
IUPAC Name[2-[(4,6-dimethyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 5-chloro-2-methoxybenzoate
SMILESCOc1ccc(Cl)cc1C(=O)OCC(=O)Nc1nc2c(C)cc(C)cc2s1
InChIInChI=1S/C19H17ClN2O4S/c1-10-6-11(2)17-15(7-10)27-19(22-17)21-16(23)9-26-18(24)13-8-12(20)4-5-14(13)25-3/h4-8H,9H2,1-3H3,(H,21,22,23)
InChIKeyFHNZIEYTNOVWOY-UHFFFAOYSA-N
XLogP4.37
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.88
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [2-[(4,6-dimethyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 5-chloro-2-methoxybenzoate 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-propan-2-ylbenzoate
CID 7542246
2-(4-acetyl-2-methoxyphenoxy)-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)acetamide
CID 40600944
[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] 2,2-dimethylpropanoate
CID 23790582
2-(2,5-dichlorophenyl)sulfanyl-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)acetamide
CID 7547988
2-(2-bromo-4-methylphenoxy)-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)acetamide
CID 19214317
2-(4-chloro-2-methylphenoxy)-N-(4,6-dimethoxy-1,3-benzothiazol-2-yl)acetamide
CID 3301684
[2-[(4,6-dimethyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 4-ethoxybenzoate
CID 7542324
[2-(3,5-dichloroanilino)-2-oxoethyl] 5-chloro-2-methoxybenzoate
CID 7235662
[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] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 7679590

Frequently Asked Questions

What is the IUPAC name of [2-[(4,6-dimethyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 5-chloro-2-methoxybenzoate?
The IUPAC name of [2-[(4,6-dimethyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 5-chloro-2-methoxybenzoate (CID 7548274) is [2-[(4,6-dimethyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 5-chloro-2-methoxybenzoate.
What is the SMILES notation for [2-[(4,6-dimethyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 5-chloro-2-methoxybenzoate?
The canonical SMILES for [2-[(4,6-dimethyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 5-chloro-2-methoxybenzoate is COc1ccc(Cl)cc1C(=O)OCC(=O)Nc1nc2c(C)cc(C)cc2s1.
What is the InChIKey of [2-[(4,6-dimethyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 5-chloro-2-methoxybenzoate?
The InChIKey is FHNZIEYTNOVWOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN2O4S/c1-10-6-11(2)17-15(7-10)27-19(22-17)21-16(23)9-26-18(24)13-8-12(20)4-5-14(13)25-3/h4-8H,9H2,1-3H3,(H,21,22,23).
What are the key properties of [2-[(4,6-dimethyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 5-chloro-2-methoxybenzoate?
[2-[(4,6-dimethyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 5-chloro-2-methoxybenzoate has a molecular weight of 404.88 g/mol, XLogP of 4.37, 5 rotatable bonds, 1 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] 5-chloro-2-methoxybenzoate is sourced from PubChem (CID 7548274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).