[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] 1,3-benzothiazole-6-carboxylate

C19H18N2O5S — CID 2596630

IUPAC[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] 1,3-benzothiazole-6-carboxylate
SMILESCOc1ccc(CNC(=O)COC(=O)c2ccc3ncsc3c2)cc1OC
InChIInChI=1S/C19H18N2O5S/c1-24-15-6-3-12(7-16(15)25-2)9-20-18(22)10-26-19(23)13-4-5-14-17(8-13)27-11-21-14/h3-8,11H,9-10H2,1-2H3,(H,20,22)
InChIKeyPRAOANHHWLJIMU-UHFFFAOYSA-N
MW386.43 g/mol
LogP2.79
Rot. Bonds7

About [2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] 1,3-benzothiazole-6-carboxylate

[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] 1,3-benzothiazole-6-carboxylate (PubChem CID 2596630) has the molecular formula C19H18N2O5S and a molecular weight of 386.43 g/mol. Its IUPAC name is [2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] 1,3-benzothiazole-6-carboxylate.

Molecular Properties

Compound Name[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] 1,3-benzothiazole-6-carboxylate
PubChem CID2596630
Molecular FormulaC19H18N2O5S
Molecular Weight386.43 g/mol
Exact Mass386.09
IUPAC Name[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] 1,3-benzothiazole-6-carboxylate
SMILESCOc1ccc(CNC(=O)COC(=O)c2ccc3ncsc3c2)cc1OC
InChIInChI=1S/C19H18N2O5S/c1-24-15-6-3-12(7-16(15)25-2)9-20-18(22)10-26-19(23)13-4-5-14-17(8-13)27-11-21-14/h3-8,11H,9-10H2,1-2H3,(H,20,22)
InChIKeyPRAOANHHWLJIMU-UHFFFAOYSA-N
XLogP2.79
TPSA86.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.43
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] 1,3-benzothiazole-6-carboxylate?
The IUPAC name of [2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] 1,3-benzothiazole-6-carboxylate (CID 2596630) is [2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] 1,3-benzothiazole-6-carboxylate.
What is the SMILES notation for [2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] 1,3-benzothiazole-6-carboxylate?
The canonical SMILES for [2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] 1,3-benzothiazole-6-carboxylate is COc1ccc(CNC(=O)COC(=O)c2ccc3ncsc3c2)cc1OC.
What is the InChIKey of [2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] 1,3-benzothiazole-6-carboxylate?
The InChIKey is PRAOANHHWLJIMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O5S/c1-24-15-6-3-12(7-16(15)25-2)9-20-18(22)10-26-19(23)13-4-5-14-17(8-13)27-11-21-14/h3-8,11H,9-10H2,1-2H3,(H,20,22).
What are the key properties of [2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] 1,3-benzothiazole-6-carboxylate?
[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] 1,3-benzothiazole-6-carboxylate has a molecular weight of 386.43 g/mol, XLogP of 2.79, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] 1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 2596630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).