1,3-benzothiazol-2-ylmethyl 2-[(3,5-dimethoxybenzoyl)amino]acetate

C19H18N2O5S — CID 2510911

IUPAC1,3-benzothiazol-2-ylmethyl 2-[(3,5-dimethoxybenzoyl)amino]acetate
SMILESCOc1cc(OC)cc(C(=O)NCC(=O)OCc2nc3ccccc3s2)c1
InChIInChI=1S/C19H18N2O5S/c1-24-13-7-12(8-14(9-13)25-2)19(23)20-10-18(22)26-11-17-21-15-5-3-4-6-16(15)27-17/h3-9H,10-11H2,1-2H3,(H,20,23)
InChIKeyXIAYOMGJJOAMNX-UHFFFAOYSA-N
MW386.43 g/mol
LogP2.79
Rot. Bonds7

About 1,3-benzothiazol-2-ylmethyl 2-[(3,5-dimethoxybenzoyl)amino]acetate

1,3-benzothiazol-2-ylmethyl 2-[(3,5-dimethoxybenzoyl)amino]acetate (PubChem CID 2510911) has the molecular formula C19H18N2O5S and a molecular weight of 386.43 g/mol. Its IUPAC name is 1,3-benzothiazol-2-ylmethyl 2-[(3,5-dimethoxybenzoyl)amino]acetate.

Molecular Properties

Compound Name1,3-benzothiazol-2-ylmethyl 2-[(3,5-dimethoxybenzoyl)amino]acetate
PubChem CID2510911
Molecular FormulaC19H18N2O5S
Molecular Weight386.43 g/mol
Exact Mass386.09
IUPAC Name1,3-benzothiazol-2-ylmethyl 2-[(3,5-dimethoxybenzoyl)amino]acetate
SMILESCOc1cc(OC)cc(C(=O)NCC(=O)OCc2nc3ccccc3s2)c1
InChIInChI=1S/C19H18N2O5S/c1-24-13-7-12(8-14(9-13)25-2)19(23)20-10-18(22)26-11-17-21-15-5-3-4-6-16(15)27-17/h3-9H,10-11H2,1-2H3,(H,20,23)
InChIKeyXIAYOMGJJOAMNX-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 1,3-benzothiazol-2-ylmethyl 2-[(3,5-dimethoxybenzoyl)amino]acetate?
The IUPAC name of 1,3-benzothiazol-2-ylmethyl 2-[(3,5-dimethoxybenzoyl)amino]acetate (CID 2510911) is 1,3-benzothiazol-2-ylmethyl 2-[(3,5-dimethoxybenzoyl)amino]acetate.
What is the SMILES notation for 1,3-benzothiazol-2-ylmethyl 2-[(3,5-dimethoxybenzoyl)amino]acetate?
The canonical SMILES for 1,3-benzothiazol-2-ylmethyl 2-[(3,5-dimethoxybenzoyl)amino]acetate is COc1cc(OC)cc(C(=O)NCC(=O)OCc2nc3ccccc3s2)c1.
What is the InChIKey of 1,3-benzothiazol-2-ylmethyl 2-[(3,5-dimethoxybenzoyl)amino]acetate?
The InChIKey is XIAYOMGJJOAMNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O5S/c1-24-13-7-12(8-14(9-13)25-2)19(23)20-10-18(22)26-11-17-21-15-5-3-4-6-16(15)27-17/h3-9H,10-11H2,1-2H3,(H,20,23).
What are the key properties of 1,3-benzothiazol-2-ylmethyl 2-[(3,5-dimethoxybenzoyl)amino]acetate?
1,3-benzothiazol-2-ylmethyl 2-[(3,5-dimethoxybenzoyl)amino]acetate 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 1,3-benzothiazol-2-ylmethyl 2-[(3,5-dimethoxybenzoyl)amino]acetate is sourced from PubChem (CID 2510911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).