7-[3-(1,3-benzothiazol-2-ylsulfanyl)azetidin-1-yl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid

C23H17F2N3O3S2 — CID 24851564

IUPAC7-[3-(1,3-benzothiazol-2-ylsulfanyl)azetidin-1-yl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
SMILESO=C(O)c1cn(C2CC2)c2c(F)c(N3CC(Sc4nc5ccccc5s4)C3)c(F)cc2c1=O
InChIInChI=1S/C23H17F2N3O3S2/c24-15-7-13-19(28(11-5-6-11)10-14(21(13)29)22(30)31)18(25)20(15)27-8-12(9-27)32-23-26-16-3-1-2-4-17(16)33-23/h1-4,7,10-12H,5-6,8-9H2,(H,30,31)
InChIKeyPLUPUZPTQULTDF-UHFFFAOYSA-N
MW485.54 g/mol
LogP4.90
Rot. Bonds5

About 7-[3-(1,3-benzothiazol-2-ylsulfanyl)azetidin-1-yl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid

7-[3-(1,3-benzothiazol-2-ylsulfanyl)azetidin-1-yl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid (PubChem CID 24851564) has the molecular formula C23H17F2N3O3S2 and a molecular weight of 485.54 g/mol. Its IUPAC name is 7-[3-(1,3-benzothiazol-2-ylsulfanyl)azetidin-1-yl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name7-[3-(1,3-benzothiazol-2-ylsulfanyl)azetidin-1-yl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
PubChem CID24851564
Molecular FormulaC23H17F2N3O3S2
Molecular Weight485.54 g/mol
Exact Mass485.07
IUPAC Name7-[3-(1,3-benzothiazol-2-ylsulfanyl)azetidin-1-yl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
SMILESO=C(O)c1cn(C2CC2)c2c(F)c(N3CC(Sc4nc5ccccc5s4)C3)c(F)cc2c1=O
InChIInChI=1S/C23H17F2N3O3S2/c24-15-7-13-19(28(11-5-6-11)10-14(21(13)29)22(30)31)18(25)20(15)27-8-12(9-27)32-23-26-16-3-1-2-4-17(16)33-23/h1-4,7,10-12H,5-6,8-9H2,(H,30,31)
InChIKeyPLUPUZPTQULTDF-UHFFFAOYSA-N
XLogP4.90
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.54
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 7-[3-(1,3-benzothiazol-2-ylsulfanyl)azetidin-1-yl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid with MolForge

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Related Compounds

7-[4-(1,3-Benzothiazol-2-yl)piperazin-1-yl]-1-methyl-4-oxo-quinoline-3-carboxylic acid
CID 16202232
1-(1,3-Benzothiazol-2-ylmethyl)-5-fluoro-4-oxoquinoline-3-carboxylic acid
CID 46188035
7-[4-(1,3-Benzothiazol-2-ylmethyl)piperazin-1-yl]-1-ethyl-6-fluoro-4-oxo-quinoline-3-carboxylic acid
CID 461406
7-[4-(1,3-Benzothiazol-2-yl)piperazin-1-yl]-1-methyl-4-oxo-6-(trifluoromethyl)quinoline-3-carboxylic acid
CID 44564559
1-Cyclopropyl-6-fluoro-7-[4-[2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid
CID 156021060
1-Ethyl-6-fluoro-7-[4-[[(6-fluoro-1,3-benzothiazol-2-yl)amino]methyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid
CID 168288750
1-Cyclopropyl-6-fluoro-7-[4-[3-(6-fluoro-1,3-benzothiazol-2-yl)-4-oxo-1,3-thiazolidin-2-yl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid
CID 171352974
1-Ethyl-6-fluoro-7-[4-[3-(6-fluoro-1,3-benzothiazol-2-yl)-4-oxo-1,3-thiazolidin-2-yl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid
CID 171355815
7-[4-(1,3-Benzothiazol-2-yl)piperazin-1-yl]-4-oxo-1-vinyl-quinoline-3-carboxylic acid
CID 71589409
1-cyclopropyl-6-fluoro-7-[4-[2-[[5-[(E)-3-(4-fluorophenyl)prop-2-enoyl]-4-methyl-1,3-thiazol-2-yl]sulfanyl]acetyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid
CID 178271954
1-cyclopropyl-6-fluoro-7-[4-[2-[[4-methyl-5-[(E)-3-(4-methylphenyl)prop-2-enoyl]-1,3-thiazol-2-yl]sulfanyl]acetyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid
CID 178271972
1-cyclopropyl-7-[4-[2-[[5-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]-4-methyl-1,3-thiazol-2-yl]sulfanyl]acetyl]piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 178271982

Frequently Asked Questions

What is the IUPAC name of 7-[3-(1,3-benzothiazol-2-ylsulfanyl)azetidin-1-yl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid?
The IUPAC name of 7-[3-(1,3-benzothiazol-2-ylsulfanyl)azetidin-1-yl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid (CID 24851564) is 7-[3-(1,3-benzothiazol-2-ylsulfanyl)azetidin-1-yl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid.
What is the SMILES notation for 7-[3-(1,3-benzothiazol-2-ylsulfanyl)azetidin-1-yl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid?
The canonical SMILES for 7-[3-(1,3-benzothiazol-2-ylsulfanyl)azetidin-1-yl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid is O=C(O)c1cn(C2CC2)c2c(F)c(N3CC(Sc4nc5ccccc5s4)C3)c(F)cc2c1=O.
What is the InChIKey of 7-[3-(1,3-benzothiazol-2-ylsulfanyl)azetidin-1-yl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid?
The InChIKey is PLUPUZPTQULTDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F2N3O3S2/c24-15-7-13-19(28(11-5-6-11)10-14(21(13)29)22(30)31)18(25)20(15)27-8-12(9-27)32-23-26-16-3-1-2-4-17(16)33-23/h1-4,7,10-12H,5-6,8-9H2,(H,30,31).
What are the key properties of 7-[3-(1,3-benzothiazol-2-ylsulfanyl)azetidin-1-yl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid?
7-[3-(1,3-benzothiazol-2-ylsulfanyl)azetidin-1-yl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid has a molecular weight of 485.54 g/mol, XLogP of 4.90, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-(1,3-benzothiazol-2-ylsulfanyl)azetidin-1-yl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 24851564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).