ethane;ethyl 3-fluoro-5-oxo-2-(2-pyrazin-2-ylethylsulfanyl)-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxylate

C25H23FN4O3S2 — CID 143205243

IUPACethane;ethyl 3-fluoro-5-oxo-2-(2-pyrazin-2-ylethylsulfanyl)-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxylate
SMILESCC.CCOC(=O)c1c(=O)c2cc(F)c(SCCc3cnccn3)nc2n2c1sc1ccccc12
InChIInChI=1S/C23H17FN4O3S2.C2H6/c1-2-31-23(30)18-19(29)14-11-15(24)21(32-10-7-13-12-25-8-9-26-13)27-20(14)28-16-5-3-4-6-17(16)33-22(18)28;1-2/h3-6,8-9,11-12H,2,7,10H2,1H3;1-2H3
InChIKeyLVBAJDCXWZSRBA-UHFFFAOYSA-N
MW510.62 g/mol
LogP5.53
Rot. Bonds6

About ethane;ethyl 3-fluoro-5-oxo-2-(2-pyrazin-2-ylethylsulfanyl)-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxylate

ethane;ethyl 3-fluoro-5-oxo-2-(2-pyrazin-2-ylethylsulfanyl)-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxylate (PubChem CID 143205243) has the molecular formula C25H23FN4O3S2 and a molecular weight of 510.62 g/mol. Its IUPAC name is ethane;ethyl 3-fluoro-5-oxo-2-(2-pyrazin-2-ylethylsulfanyl)-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxylate.

Molecular Properties

Compound Nameethane;ethyl 3-fluoro-5-oxo-2-(2-pyrazin-2-ylethylsulfanyl)-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxylate
PubChem CID143205243
Molecular FormulaC25H23FN4O3S2
Molecular Weight510.62 g/mol
Exact Mass510.12
IUPAC Nameethane;ethyl 3-fluoro-5-oxo-2-(2-pyrazin-2-ylethylsulfanyl)-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxylate
SMILESCC.CCOC(=O)c1c(=O)c2cc(F)c(SCCc3cnccn3)nc2n2c1sc1ccccc12
InChIInChI=1S/C23H17FN4O3S2.C2H6/c1-2-31-23(30)18-19(29)14-11-15(24)21(32-10-7-13-12-25-8-9-26-13)27-20(14)28-16-5-3-4-6-17(16)33-22(18)28;1-2/h3-6,8-9,11-12H,2,7,10H2,1H3;1-2H3
InChIKeyLVBAJDCXWZSRBA-UHFFFAOYSA-N
XLogP5.53
TPSA86.45 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.62
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze ethane;ethyl 3-fluoro-5-oxo-2-(2-pyrazin-2-ylethylsulfanyl)-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxylate 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

3-fluoro-5-oxo-2-(2-pyrazin-2-ylethylsulfanyl)-N-(2-pyrrolidin-1-ylethyl)-[1,3]benzothiazolo[3,2-a]quinoline-6-carboxamide
CID 11685363
ethyl 7-oxo-3,10-dithia-1-azatetracyclo[7.7.0.02,6.011,16]hexadeca-2(6),4,8,11,13,15-hexaene-8-carboxylate
CID 24798179
ethyl 2,10-dimethyl-5-oxo-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxylate
CID 143408060
N-ethyl-3-fluoro-2-morpholin-4-yl-5-oxo-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxamide
CID 143786783
3-fluoro-N-(4-methylpiperazin-1-yl)-2-[(4-methylpiperazin-1-yl)amino]-5-oxo-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxamide
CID 25101932
ethyl 9-thia-2,19-diazapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),3,5,7,10,13,15,17-octaene-11-carboxylate
CID 47079796
ethyl 3-fluoro-7-methyl-5-oxo-2-(3-pyrazin-2-ylpyrrolidin-1-yl)benzimidazolo[1,2-a]quinoline-6-carboxylate
CID 59516523
ethyl 7-ethylsulfanyl-6-fluoro-1-(2-fluoroethyl)-4-oxo-1,8-naphthyridine-3-carboxylate
CID 13135048
ethyl 2,9-dichloro-3-fluoro-5-oxo-[1,3]benzothiazolo[3,2-a]quinoline-6-carboxylate;ethyl 3-(2,4-dichloro-5-fluorophenyl)-3-oxopropanoate
CID 157126620
ethyl imidazo[5,1-b][1,3]benzothiazole-3-carboxylate
CID 132577655
4-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-8-oxo-11-thia-1,3,5-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,9,12,14,16-heptaene-9-carboxylic acid
CID 177147285
ethyl 1-(3-chloro-4-pyridinyl)-6,7-difluoro-2-methylsulfanyl-4-oxoquinoline-3-carboxylate
CID 21294406

Frequently Asked Questions

What is the IUPAC name of ethane;ethyl 3-fluoro-5-oxo-2-(2-pyrazin-2-ylethylsulfanyl)-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxylate?
The IUPAC name of ethane;ethyl 3-fluoro-5-oxo-2-(2-pyrazin-2-ylethylsulfanyl)-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxylate (CID 143205243) is ethane;ethyl 3-fluoro-5-oxo-2-(2-pyrazin-2-ylethylsulfanyl)-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxylate.
What is the SMILES notation for ethane;ethyl 3-fluoro-5-oxo-2-(2-pyrazin-2-ylethylsulfanyl)-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxylate?
The canonical SMILES for ethane;ethyl 3-fluoro-5-oxo-2-(2-pyrazin-2-ylethylsulfanyl)-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxylate is CC.CCOC(=O)c1c(=O)c2cc(F)c(SCCc3cnccn3)nc2n2c1sc1ccccc12.
What is the InChIKey of ethane;ethyl 3-fluoro-5-oxo-2-(2-pyrazin-2-ylethylsulfanyl)-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxylate?
The InChIKey is LVBAJDCXWZSRBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17FN4O3S2.C2H6/c1-2-31-23(30)18-19(29)14-11-15(24)21(32-10-7-13-12-25-8-9-26-13)27-20(14)28-16-5-3-4-6-17(16)33-22(18)28;1-2/h3-6,8-9,11-12H,2,7,10H2,1H3;1-2H3.
What are the key properties of ethane;ethyl 3-fluoro-5-oxo-2-(2-pyrazin-2-ylethylsulfanyl)-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxylate?
ethane;ethyl 3-fluoro-5-oxo-2-(2-pyrazin-2-ylethylsulfanyl)-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxylate has a molecular weight of 510.62 g/mol, XLogP of 5.53, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;ethyl 3-fluoro-5-oxo-2-(2-pyrazin-2-ylethylsulfanyl)-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxylate is sourced from PubChem (CID 143205243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).