(4-oxopyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl 2-ethoxypyridine-3-carboxylate

C19H15N3O4S — CID 2553083

IUPAC(4-oxopyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl 2-ethoxypyridine-3-carboxylate
SMILESCCOc1ncccc1C(=O)OCc1cc(=O)n2c(n1)sc1ccccc12
InChIInChI=1S/C19H15N3O4S/c1-2-25-17-13(6-5-9-20-17)18(24)26-11-12-10-16(23)22-14-7-3-4-8-15(14)27-19(22)21-12/h3-10H,2,11H2,1H3
InChIKeyALSFLHBUXKPEFB-UHFFFAOYSA-N
MW381.41 g/mol
LogP3.06
Rot. Bonds5

About (4-oxopyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl 2-ethoxypyridine-3-carboxylate

(4-oxopyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl 2-ethoxypyridine-3-carboxylate (PubChem CID 2553083) has the molecular formula C19H15N3O4S and a molecular weight of 381.41 g/mol. Its IUPAC name is (4-oxopyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl 2-ethoxypyridine-3-carboxylate.

Molecular Properties

Compound Name(4-oxopyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl 2-ethoxypyridine-3-carboxylate
PubChem CID2553083
Molecular FormulaC19H15N3O4S
Molecular Weight381.41 g/mol
Exact Mass381.08
IUPAC Name(4-oxopyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl 2-ethoxypyridine-3-carboxylate
SMILESCCOc1ncccc1C(=O)OCc1cc(=O)n2c(n1)sc1ccccc12
InChIInChI=1S/C19H15N3O4S/c1-2-25-17-13(6-5-9-20-17)18(24)26-11-12-10-16(23)22-14-7-3-4-8-15(14)27-19(22)21-12/h3-10H,2,11H2,1H3
InChIKeyALSFLHBUXKPEFB-UHFFFAOYSA-N
XLogP3.06
TPSA82.79 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.41
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze (4-oxopyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl 2-ethoxypyridine-3-carboxylate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4-oxopyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl 2-ethoxypyridine-3-carboxylate?
The IUPAC name of (4-oxopyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl 2-ethoxypyridine-3-carboxylate (CID 2553083) is (4-oxopyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl 2-ethoxypyridine-3-carboxylate.
What is the SMILES notation for (4-oxopyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl 2-ethoxypyridine-3-carboxylate?
The canonical SMILES for (4-oxopyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl 2-ethoxypyridine-3-carboxylate is CCOc1ncccc1C(=O)OCc1cc(=O)n2c(n1)sc1ccccc12.
What is the InChIKey of (4-oxopyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl 2-ethoxypyridine-3-carboxylate?
The InChIKey is ALSFLHBUXKPEFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N3O4S/c1-2-25-17-13(6-5-9-20-17)18(24)26-11-12-10-16(23)22-14-7-3-4-8-15(14)27-19(22)21-12/h3-10H,2,11H2,1H3.
What are the key properties of (4-oxopyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl 2-ethoxypyridine-3-carboxylate?
(4-oxopyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl 2-ethoxypyridine-3-carboxylate has a molecular weight of 381.41 g/mol, XLogP of 3.06, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4-oxopyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl 2-ethoxypyridine-3-carboxylate is sourced from PubChem (CID 2553083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).