(4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl 1-ethyl-7-methyl-4-oxo-1,8-naphthyridine-3-carboxylate

C23H22N4O4S — CID 51109762

IUPAC(4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl 1-ethyl-7-methyl-4-oxo-1,8-naphthyridine-3-carboxylate
SMILESCCn1cc(C(=O)OCc2cc(=O)n3c4c(sc3n2)CCCC4)c(=O)c2ccc(C)nc21
InChIInChI=1S/C23H22N4O4S/c1-3-26-11-16(20(29)15-9-8-13(2)24-21(15)26)22(30)31-12-14-10-19(28)27-17-6-4-5-7-18(17)32-23(27)25-14/h8-11H,3-7,12H2,1-2H3
InChIKeyFSKXPKTXEOIGOA-UHFFFAOYSA-N
MW450.52 g/mol
LogP3.03
Rot. Bonds4

About (4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl 1-ethyl-7-methyl-4-oxo-1,8-naphthyridine-3-carboxylate

(4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl 1-ethyl-7-methyl-4-oxo-1,8-naphthyridine-3-carboxylate (PubChem CID 51109762) has the molecular formula C23H22N4O4S and a molecular weight of 450.52 g/mol. Its IUPAC name is (4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl 1-ethyl-7-methyl-4-oxo-1,8-naphthyridine-3-carboxylate.

Molecular Properties

Compound Name(4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl 1-ethyl-7-methyl-4-oxo-1,8-naphthyridine-3-carboxylate
PubChem CID51109762
Molecular FormulaC23H22N4O4S
Molecular Weight450.52 g/mol
Exact Mass450.14
IUPAC Name(4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl 1-ethyl-7-methyl-4-oxo-1,8-naphthyridine-3-carboxylate
SMILESCCn1cc(C(=O)OCc2cc(=O)n3c4c(sc3n2)CCCC4)c(=O)c2ccc(C)nc21
InChIInChI=1S/C23H22N4O4S/c1-3-26-11-16(20(29)15-9-8-13(2)24-21(15)26)22(30)31-12-14-10-19(28)27-17-6-4-5-7-18(17)32-23(27)25-14/h8-11H,3-7,12H2,1-2H3
InChIKeyFSKXPKTXEOIGOA-UHFFFAOYSA-N
XLogP3.03
TPSA95.56 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.52
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze (4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl 1-ethyl-7-methyl-4-oxo-1,8-naphthyridine-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl 1-ethyl-7-methyl-4-oxo-1,8-naphthyridine-3-carboxylate?
The IUPAC name of (4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl 1-ethyl-7-methyl-4-oxo-1,8-naphthyridine-3-carboxylate (CID 51109762) is (4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl 1-ethyl-7-methyl-4-oxo-1,8-naphthyridine-3-carboxylate.
What is the SMILES notation for (4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl 1-ethyl-7-methyl-4-oxo-1,8-naphthyridine-3-carboxylate?
The canonical SMILES for (4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl 1-ethyl-7-methyl-4-oxo-1,8-naphthyridine-3-carboxylate is CCn1cc(C(=O)OCc2cc(=O)n3c4c(sc3n2)CCCC4)c(=O)c2ccc(C)nc21.
What is the InChIKey of (4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl 1-ethyl-7-methyl-4-oxo-1,8-naphthyridine-3-carboxylate?
The InChIKey is FSKXPKTXEOIGOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O4S/c1-3-26-11-16(20(29)15-9-8-13(2)24-21(15)26)22(30)31-12-14-10-19(28)27-17-6-4-5-7-18(17)32-23(27)25-14/h8-11H,3-7,12H2,1-2H3.
What are the key properties of (4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl 1-ethyl-7-methyl-4-oxo-1,8-naphthyridine-3-carboxylate?
(4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl 1-ethyl-7-methyl-4-oxo-1,8-naphthyridine-3-carboxylate has a molecular weight of 450.52 g/mol, XLogP of 3.03, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl 1-ethyl-7-methyl-4-oxo-1,8-naphthyridine-3-carboxylate is sourced from PubChem (CID 51109762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).