ethyl 1-(1,3-benzothiazol-2-yl)-7-chloro-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylate

C18H11ClFN3O3S — CID 10938318

IUPACethyl 1-(1,3-benzothiazol-2-yl)-7-chloro-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylate
SMILESCCOC(=O)c1cn(-c2nc3ccccc3s2)c2nc(Cl)c(F)cc2c1=O
InChIInChI=1S/C18H11ClFN3O3S/c1-2-26-17(25)10-8-23(18-21-12-5-3-4-6-13(12)27-18)16-9(14(10)24)7-11(20)15(19)22-16/h3-8H,2H2,1H3
InChIKeyDKRXDZKHRSOIIE-UHFFFAOYSA-N
MW403.82 g/mol
LogP3.96
Rot. Bonds3

About ethyl 1-(1,3-benzothiazol-2-yl)-7-chloro-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylate

ethyl 1-(1,3-benzothiazol-2-yl)-7-chloro-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylate (PubChem CID 10938318) has the molecular formula C18H11ClFN3O3S and a molecular weight of 403.82 g/mol. Its IUPAC name is ethyl 1-(1,3-benzothiazol-2-yl)-7-chloro-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(1,3-benzothiazol-2-yl)-7-chloro-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylate
PubChem CID10938318
Molecular FormulaC18H11ClFN3O3S
Molecular Weight403.82 g/mol
Exact Mass403.02
IUPAC Nameethyl 1-(1,3-benzothiazol-2-yl)-7-chloro-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylate
SMILESCCOC(=O)c1cn(-c2nc3ccccc3s2)c2nc(Cl)c(F)cc2c1=O
InChIInChI=1S/C18H11ClFN3O3S/c1-2-26-17(25)10-8-23(18-21-12-5-3-4-6-13(12)27-18)16-9(14(10)24)7-11(20)15(19)22-16/h3-8H,2H2,1H3
InChIKeyDKRXDZKHRSOIIE-UHFFFAOYSA-N
XLogP3.96
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.82
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

ethyl 1-(5-amino-2,3,4-trifluorophenyl)-7-chloro-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylate
CID 54318442
ethyl 7-chloro-1-(2,4-difluoro-5-formamidophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylate
CID 54467666
ethyl 7-chloro-1-(5-fluoro-1,3-thiazol-2-yl)-4-oxo-1,8-naphthyridine-3-carboxylate
CID 142434761
7-(3-aminopyrrolidin-1-yl)-1-(1,3-benzothiazol-2-yl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid;hydrochloride
CID 45262495
ethyl 7-chloro-1-(2,6-difluorophenyl)-4-oxo-1,8-naphthyridine-3-carboxylate
CID 135355077
ethyl 6,7-difluoro-4-oxo-1-phenyl-8H-quinolin-8-ide-3-carboxylate;yttrium
CID 58745283
ethyl 7-chloro-1-(3,5-difluoro-2-pyridinyl)-4-oxo-1,8-naphthyridine-3-carboxylate
CID 134181833
7-chloro-6-fluoro-1-(3-methyl-1,2,4-thiadiazol-5-yl)-4-oxo-1,8-naphthyridine-3-carboxylic acid
CID 19939831
ethyl 6,7-difluoro-4-oxo-1-(1,3-thiazol-2-yl)quinoline-3-carboxylate
CID 11823896
ethyl 7-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-6-nitro-4-oxo-1-(4-piperazin-1-yl-2-pyridinyl)quinoline-3-carboxylate
CID 11354191
14,15-difluoro-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-2(11),3,5,7,9,13(21),14,16,19-nonaene-19-carboxylic acid;ethyl 14,15-difluoro-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-2(11),3,5,7,9,13(21),14,16,19-nonaene-19-carboxylate
CID 159165421
ethyl 7-methyl-4-oxo-1-(1,3-thiazol-2-yl)-1,8-naphthyridine-3-carboxylate
CID 91367850

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(1,3-benzothiazol-2-yl)-7-chloro-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylate?
The IUPAC name of ethyl 1-(1,3-benzothiazol-2-yl)-7-chloro-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylate (CID 10938318) is ethyl 1-(1,3-benzothiazol-2-yl)-7-chloro-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylate.
What is the SMILES notation for ethyl 1-(1,3-benzothiazol-2-yl)-7-chloro-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylate?
The canonical SMILES for ethyl 1-(1,3-benzothiazol-2-yl)-7-chloro-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylate is CCOC(=O)c1cn(-c2nc3ccccc3s2)c2nc(Cl)c(F)cc2c1=O.
What is the InChIKey of ethyl 1-(1,3-benzothiazol-2-yl)-7-chloro-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylate?
The InChIKey is DKRXDZKHRSOIIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11ClFN3O3S/c1-2-26-17(25)10-8-23(18-21-12-5-3-4-6-13(12)27-18)16-9(14(10)24)7-11(20)15(19)22-16/h3-8H,2H2,1H3.
What are the key properties of ethyl 1-(1,3-benzothiazol-2-yl)-7-chloro-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylate?
ethyl 1-(1,3-benzothiazol-2-yl)-7-chloro-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylate has a molecular weight of 403.82 g/mol, XLogP of 3.96, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(1,3-benzothiazol-2-yl)-7-chloro-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylate is sourced from PubChem (CID 10938318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).