ethyl 7-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-1-[(3-chloro-2-fluorophenyl)methyl]-4-oxo-1,8-naphthyridine-3-carboxylate

C29H25ClFN5O3S — CID 90683450

IUPACethyl 7-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-1-[(3-chloro-2-fluorophenyl)methyl]-4-oxo-1,8-naphthyridine-3-carboxylate
SMILESCCOC(=O)c1cn(Cc2cccc(Cl)c2F)c2nc(N3CCN(c4nc5ccccc5s4)CC3)ccc2c1=O
InChIInChI=1S/C29H25ClFN5O3S/c1-2-39-28(38)20-17-36(16-18-6-5-7-21(30)25(18)31)27-19(26(20)37)10-11-24(33-27)34-12-14-35(15-13-34)29-32-22-8-3-4-9-23(22)40-29/h3-11,17H,2,12-16H2,1H3
InChIKeySNABWNMQVKXTEE-UHFFFAOYSA-N
MW578.07 g/mol
LogP5.35
Rot. Bonds6

About ethyl 7-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-1-[(3-chloro-2-fluorophenyl)methyl]-4-oxo-1,8-naphthyridine-3-carboxylate

ethyl 7-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-1-[(3-chloro-2-fluorophenyl)methyl]-4-oxo-1,8-naphthyridine-3-carboxylate (PubChem CID 90683450) has the molecular formula C29H25ClFN5O3S and a molecular weight of 578.07 g/mol. Its IUPAC name is ethyl 7-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-1-[(3-chloro-2-fluorophenyl)methyl]-4-oxo-1,8-naphthyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 7-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-1-[(3-chloro-2-fluorophenyl)methyl]-4-oxo-1,8-naphthyridine-3-carboxylate
PubChem CID90683450
Molecular FormulaC29H25ClFN5O3S
Molecular Weight578.07 g/mol
Exact Mass577.14
IUPAC Nameethyl 7-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-1-[(3-chloro-2-fluorophenyl)methyl]-4-oxo-1,8-naphthyridine-3-carboxylate
SMILESCCOC(=O)c1cn(Cc2cccc(Cl)c2F)c2nc(N3CCN(c4nc5ccccc5s4)CC3)ccc2c1=O
InChIInChI=1S/C29H25ClFN5O3S/c1-2-39-28(38)20-17-36(16-18-6-5-7-21(30)25(18)31)27-19(26(20)37)10-11-24(33-27)34-12-14-35(15-13-34)29-32-22-8-3-4-9-23(22)40-29/h3-11,17H,2,12-16H2,1H3
InChIKeySNABWNMQVKXTEE-UHFFFAOYSA-N
XLogP5.35
TPSA80.56 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.07
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

7-[4-(1,3-Benzothiazol-2-yl)piperazin-1-yl]-1-methyl-4-oxo-1,8-naphthyridine-3-carboxylic acid
CID 44818999
Ethyl 7-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-1-benzyl-4-oxo-1,8-naphthyridine-3-carboxylate
CID 90682790
Ethyl 7-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-1-[(2-fluorophenyl)methyl]-4-oxo-1,8-naphthyridine-3-carboxylate
CID 90682788
Ethyl 7-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-1-[(3-chlorophenyl)methyl]-4-oxo-1,8-naphthyridine-3-carboxylate
CID 90682789
Ethyl 7-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-1-[(4-chlorophenyl)methyl]-4-oxo-1,8-naphthyridine-3-carboxylate
CID 90682791
Ethyl 7-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-4-oxo-1-(pyridin-2-ylmethyl)-1,8-naphthyridine-3-carboxylate
CID 90682793
Ethyl 7-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-4-oxo-1-(2-pyridin-2-ylethyl)-1,8-naphthyridine-3-carboxylate
CID 90682814
7-[4-(1,3-Benzothiazol-2-yl)piperazin-1-yl]-1-benzyl-4-oxo-1,8-naphthyridine-3-carboxylic acid
CID 90682815
Ethyl 1-[(3-chloro-2-fluorophenyl)methyl]-4-oxo-7-[4-(1,3-thiazol-2-yl)piperazin-1-yl]-1,8-naphthyridine-3-carboxylate
CID 90683452
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-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-4-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-1,8-naphthyridine-3-carboxylate
CID 90682792
ethyl 1-(1H-benzimidazol-2-ylmethyl)-7-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-4-oxo-1,8-naphthyridine-3-carboxylate
CID 90682795

Frequently Asked Questions

What is the IUPAC name of ethyl 7-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-1-[(3-chloro-2-fluorophenyl)methyl]-4-oxo-1,8-naphthyridine-3-carboxylate?
The IUPAC name of ethyl 7-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-1-[(3-chloro-2-fluorophenyl)methyl]-4-oxo-1,8-naphthyridine-3-carboxylate (CID 90683450) is ethyl 7-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-1-[(3-chloro-2-fluorophenyl)methyl]-4-oxo-1,8-naphthyridine-3-carboxylate.
What is the SMILES notation for ethyl 7-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-1-[(3-chloro-2-fluorophenyl)methyl]-4-oxo-1,8-naphthyridine-3-carboxylate?
The canonical SMILES for ethyl 7-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-1-[(3-chloro-2-fluorophenyl)methyl]-4-oxo-1,8-naphthyridine-3-carboxylate is CCOC(=O)c1cn(Cc2cccc(Cl)c2F)c2nc(N3CCN(c4nc5ccccc5s4)CC3)ccc2c1=O.
What is the InChIKey of ethyl 7-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-1-[(3-chloro-2-fluorophenyl)methyl]-4-oxo-1,8-naphthyridine-3-carboxylate?
The InChIKey is SNABWNMQVKXTEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25ClFN5O3S/c1-2-39-28(38)20-17-36(16-18-6-5-7-21(30)25(18)31)27-19(26(20)37)10-11-24(33-27)34-12-14-35(15-13-34)29-32-22-8-3-4-9-23(22)40-29/h3-11,17H,2,12-16H2,1H3.
What are the key properties of ethyl 7-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-1-[(3-chloro-2-fluorophenyl)methyl]-4-oxo-1,8-naphthyridine-3-carboxylate?
ethyl 7-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-1-[(3-chloro-2-fluorophenyl)methyl]-4-oxo-1,8-naphthyridine-3-carboxylate has a molecular weight of 578.07 g/mol, XLogP of 5.35, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-1-[(3-chloro-2-fluorophenyl)methyl]-4-oxo-1,8-naphthyridine-3-carboxylate is sourced from PubChem (CID 90683450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).