7-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-1-ethenyl-4-oxoquinoline-3-carboxylic acid

C23H20N4O3S — CID 71589409

IUPAC7-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-1-ethenyl-4-oxoquinoline-3-carboxylic acid
SMILESC=Cn1cc(C(=O)O)c(=O)c2ccc(N3CCN(c4nc5ccccc5s4)CC3)cc21
InChIInChI=1S/C23H20N4O3S/c1-2-25-14-17(22(29)30)21(28)16-8-7-15(13-19(16)25)26-9-11-27(12-10-26)23-24-18-5-3-4-6-20(18)31-23/h2-8,13-14H,1,9-12H2,(H,29,30)
InChIKeyMKSOESXKFNDOAA-UHFFFAOYSA-N
MW432.51 g/mol
LogP3.74
Rot. Bonds4

About 7-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-1-ethenyl-4-oxoquinoline-3-carboxylic acid

7-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-1-ethenyl-4-oxoquinoline-3-carboxylic acid (PubChem CID 71589409) has the molecular formula C23H20N4O3S and a molecular weight of 432.51 g/mol. Its IUPAC name is 7-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-1-ethenyl-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name7-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-1-ethenyl-4-oxoquinoline-3-carboxylic acid
PubChem CID71589409
Molecular FormulaC23H20N4O3S
Molecular Weight432.51 g/mol
Exact Mass432.13
IUPAC Name7-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-1-ethenyl-4-oxoquinoline-3-carboxylic acid
SMILESC=Cn1cc(C(=O)O)c(=O)c2ccc(N3CCN(c4nc5ccccc5s4)CC3)cc21
InChIInChI=1S/C23H20N4O3S/c1-2-25-14-17(22(29)30)21(28)16-8-7-15(13-19(16)25)26-9-11-27(12-10-26)23-24-18-5-3-4-6-20(18)31-23/h2-8,13-14H,1,9-12H2,(H,29,30)
InChIKeyMKSOESXKFNDOAA-UHFFFAOYSA-N
XLogP3.74
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.51
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 7-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-1-ethenyl-4-oxoquinoline-3-carboxylic acid with MolForge

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Related Compounds

6-Amino-7-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-1-tert-butyl-4-oxo-quinoline-3-carboxylic acid
CID 49776907
3-Quinolinecarboxylic acid, 6-amino-7-[4-(2-benzothiazolyl)-1-piperazinyl]-1-cyclopropyl-1,4-dihydro-4-oxo-
CID 3012851
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
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
Ethyl 7-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-1-[(2-fluorophenyl)methyl]-4-oxo-1,8-naphthyridine-3-carboxylate
CID 90682788
7-[4-(1,3-Benzothiazol-2-yl)piperazin-1-yl]-1-benzyl-4-oxo-1,8-naphthyridine-3-carboxylic acid
CID 90682815
1-Ethyl-7-[4-[2-[ethyl-(4-phenyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 155815126
7-[4-(1,3-Benzothiazol-2-ylmethyl)piperazin-1-yl]-1-ethyl-6-fluoro-4-oxo-quinoline-3-carboxylic acid
CID 461406
6-Amino-7-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-1-methyl-4-oxo-quinoline-3-carboxylic acid
CID 3002928
6-Amino-7-[4-(5-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-1-methyl-4-oxo-quinoline-3-carboxylic acid
CID 3012841

Frequently Asked Questions

What is the IUPAC name of 7-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-1-ethenyl-4-oxoquinoline-3-carboxylic acid?
The IUPAC name of 7-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-1-ethenyl-4-oxoquinoline-3-carboxylic acid (CID 71589409) is 7-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-1-ethenyl-4-oxoquinoline-3-carboxylic acid.
What is the SMILES notation for 7-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-1-ethenyl-4-oxoquinoline-3-carboxylic acid?
The canonical SMILES for 7-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-1-ethenyl-4-oxoquinoline-3-carboxylic acid is C=Cn1cc(C(=O)O)c(=O)c2ccc(N3CCN(c4nc5ccccc5s4)CC3)cc21.
What is the InChIKey of 7-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-1-ethenyl-4-oxoquinoline-3-carboxylic acid?
The InChIKey is MKSOESXKFNDOAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N4O3S/c1-2-25-14-17(22(29)30)21(28)16-8-7-15(13-19(16)25)26-9-11-27(12-10-26)23-24-18-5-3-4-6-20(18)31-23/h2-8,13-14H,1,9-12H2,(H,29,30).
What are the key properties of 7-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-1-ethenyl-4-oxoquinoline-3-carboxylic acid?
7-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-1-ethenyl-4-oxoquinoline-3-carboxylic acid has a molecular weight of 432.51 g/mol, XLogP of 3.74, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-1-ethenyl-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 71589409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).