ethyl 3-fluoro-5-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxylate

C25H21FN6O3S — CID 59516628

IUPACethyl 3-fluoro-5-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxylate
SMILESCCOC(=O)c1c(=O)c2cc(F)c(N3CCN(c4ncccn4)CC3)nc2n2c1sc1ccccc12
InChIInChI=1S/C25H21FN6O3S/c1-2-35-24(34)19-20(33)15-14-16(26)22(30-10-12-31(13-11-30)25-27-8-5-9-28-25)29-21(15)32-17-6-3-4-7-18(17)36-23(19)32/h3-9,14H,2,10-13H2,1H3
InChIKeyGQVVBLTZAOHXQP-UHFFFAOYSA-N
MW504.55 g/mol
LogP3.49
Rot. Bonds4

About ethyl 3-fluoro-5-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxylate

ethyl 3-fluoro-5-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxylate (PubChem CID 59516628) has the molecular formula C25H21FN6O3S and a molecular weight of 504.55 g/mol. Its IUPAC name is ethyl 3-fluoro-5-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxylate.

Molecular Properties

Compound Nameethyl 3-fluoro-5-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxylate
PubChem CID59516628
Molecular FormulaC25H21FN6O3S
Molecular Weight504.55 g/mol
Exact Mass504.14
IUPAC Nameethyl 3-fluoro-5-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxylate
SMILESCCOC(=O)c1c(=O)c2cc(F)c(N3CCN(c4ncccn4)CC3)nc2n2c1sc1ccccc12
InChIInChI=1S/C25H21FN6O3S/c1-2-35-24(34)19-20(33)15-14-16(26)22(30-10-12-31(13-11-30)25-27-8-5-9-28-25)29-21(15)32-17-6-3-4-7-18(17)36-23(19)32/h3-9,14H,2,10-13H2,1H3
InChIKeyGQVVBLTZAOHXQP-UHFFFAOYSA-N
XLogP3.49
TPSA92.93 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.55
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-fluoro-5-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxylate?
The IUPAC name of ethyl 3-fluoro-5-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxylate (CID 59516628) is ethyl 3-fluoro-5-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxylate.
What is the SMILES notation for ethyl 3-fluoro-5-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxylate?
The canonical SMILES for ethyl 3-fluoro-5-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxylate is CCOC(=O)c1c(=O)c2cc(F)c(N3CCN(c4ncccn4)CC3)nc2n2c1sc1ccccc12.
What is the InChIKey of ethyl 3-fluoro-5-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxylate?
The InChIKey is GQVVBLTZAOHXQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21FN6O3S/c1-2-35-24(34)19-20(33)15-14-16(26)22(30-10-12-31(13-11-30)25-27-8-5-9-28-25)29-21(15)32-17-6-3-4-7-18(17)36-23(19)32/h3-9,14H,2,10-13H2,1H3.
What are the key properties of ethyl 3-fluoro-5-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxylate?
ethyl 3-fluoro-5-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxylate has a molecular weight of 504.55 g/mol, XLogP of 3.49, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-fluoro-5-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxylate is sourced from PubChem (CID 59516628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).