1,3-benzothiazol-2-ylmethyl 3-(4-oxocinnolin-1-yl)propanoate

C19H15N3O3S — CID 134015360

IUPAC1,3-benzothiazol-2-ylmethyl 3-(4-oxocinnolin-1-yl)propanoate
SMILESO=C(CCn1ncc(=O)c2ccccc21)OCc1nc2ccccc2s1
InChIInChI=1S/C19H15N3O3S/c23-16-11-20-22(15-7-3-1-5-13(15)16)10-9-19(24)25-12-18-21-14-6-2-4-8-17(14)26-18/h1-8,11H,9-10,12H2
InChIKeyCKMMQSJBHMVBBR-UHFFFAOYSA-N
MW365.41 g/mol
LogP3.14
Rot. Bonds5

About 1,3-benzothiazol-2-ylmethyl 3-(4-oxocinnolin-1-yl)propanoate

1,3-benzothiazol-2-ylmethyl 3-(4-oxocinnolin-1-yl)propanoate (PubChem CID 134015360) has the molecular formula C19H15N3O3S and a molecular weight of 365.41 g/mol. Its IUPAC name is 1,3-benzothiazol-2-ylmethyl 3-(4-oxocinnolin-1-yl)propanoate.

Molecular Properties

Compound Name1,3-benzothiazol-2-ylmethyl 3-(4-oxocinnolin-1-yl)propanoate
PubChem CID134015360
Molecular FormulaC19H15N3O3S
Molecular Weight365.41 g/mol
Exact Mass365.08
IUPAC Name1,3-benzothiazol-2-ylmethyl 3-(4-oxocinnolin-1-yl)propanoate
SMILESO=C(CCn1ncc(=O)c2ccccc21)OCc1nc2ccccc2s1
InChIInChI=1S/C19H15N3O3S/c23-16-11-20-22(15-7-3-1-5-13(15)16)10-9-19(24)25-12-18-21-14-6-2-4-8-17(14)26-18/h1-8,11H,9-10,12H2
InChIKeyCKMMQSJBHMVBBR-UHFFFAOYSA-N
XLogP3.14
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.41
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1,3-benzothiazol-2-ylmethyl 3-(4-oxocinnolin-1-yl)propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-(5-methylthiophen-2-yl)-2-oxoethyl] 3-(4-oxocinnolin-1-yl)propanoate
CID 55444155
(2-anilino-2-oxoethyl) 3-(4-oxocinnolin-1-yl)propanoate
CID 55444031
1,3-benzothiazol-2-ylmethyl 3-(2-oxo-1,3-thiazolidin-3-yl)propanoate
CID 40765621
3-(4-oxocinnolin-1-yl)propanamide
CID 47123782
N-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-3-(4-oxocinnolin-1-yl)propanamide
CID 52545504
1,3-benzothiazol-2-ylmethyl 3-(4-oxo-3H-quinazolin-2-yl)propanoate
CID 135545643
[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 3-(4-oxocinnolin-1-yl)propanoate
CID 55444259
1,3-benzothiazol-2-ylmethyl 3-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate
CID 30392200
[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 3-(4-oxocinnolin-1-yl)propanoate
CID 55444215
1,3-benzothiazol-2-ylmethyl 2-phenylsulfanylacetate
CID 78765396
1,3-benzothiazol-2-ylmethyl 3-quinolin-2-ylpropanoate
CID 29486192
(7,8-dimethyl-2-oxochromen-4-yl)methyl 3-(4-oxocinnolin-1-yl)propanoate
CID 55444218

Frequently Asked Questions

What is the IUPAC name of 1,3-benzothiazol-2-ylmethyl 3-(4-oxocinnolin-1-yl)propanoate?
The IUPAC name of 1,3-benzothiazol-2-ylmethyl 3-(4-oxocinnolin-1-yl)propanoate (CID 134015360) is 1,3-benzothiazol-2-ylmethyl 3-(4-oxocinnolin-1-yl)propanoate.
What is the SMILES notation for 1,3-benzothiazol-2-ylmethyl 3-(4-oxocinnolin-1-yl)propanoate?
The canonical SMILES for 1,3-benzothiazol-2-ylmethyl 3-(4-oxocinnolin-1-yl)propanoate is O=C(CCn1ncc(=O)c2ccccc21)OCc1nc2ccccc2s1.
What is the InChIKey of 1,3-benzothiazol-2-ylmethyl 3-(4-oxocinnolin-1-yl)propanoate?
The InChIKey is CKMMQSJBHMVBBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N3O3S/c23-16-11-20-22(15-7-3-1-5-13(15)16)10-9-19(24)25-12-18-21-14-6-2-4-8-17(14)26-18/h1-8,11H,9-10,12H2.
What are the key properties of 1,3-benzothiazol-2-ylmethyl 3-(4-oxocinnolin-1-yl)propanoate?
1,3-benzothiazol-2-ylmethyl 3-(4-oxocinnolin-1-yl)propanoate has a molecular weight of 365.41 g/mol, XLogP of 3.14, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzothiazol-2-ylmethyl 3-(4-oxocinnolin-1-yl)propanoate is sourced from PubChem (CID 134015360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).