6-amino-1-(1,3-benzothiazol-2-yl)-4-oxo-7-(4-pyridin-2-ylpiperazin-1-yl)quinoline-3-carboxylic acid

C26H22N6O3S — CID 3012856

IUPAC6-amino-1-(1,3-benzothiazol-2-yl)-4-oxo-7-(4-pyridin-2-ylpiperazin-1-yl)quinoline-3-carboxylic acid
SMILESNc1cc2c(=O)c(C(=O)O)cn(-c3nc4ccccc4s3)c2cc1N1CCN(c2ccccn2)CC1
InChIInChI=1S/C26H22N6O3S/c27-18-13-16-20(14-21(18)30-9-11-31(12-10-30)23-7-3-4-8-28-23)32(15-17(24(16)33)25(34)35)26-29-19-5-1-2-6-22(19)36-26/h1-8,13-15H,9-12,27H2,(H,34,35)
InChIKeyNTTXSMXSDLRUCQ-UHFFFAOYSA-N
MW498.57 g/mol
LogP3.60
Rot. Bonds4

About 6-amino-1-(1,3-benzothiazol-2-yl)-4-oxo-7-(4-pyridin-2-ylpiperazin-1-yl)quinoline-3-carboxylic acid

6-amino-1-(1,3-benzothiazol-2-yl)-4-oxo-7-(4-pyridin-2-ylpiperazin-1-yl)quinoline-3-carboxylic acid (PubChem CID 3012856) has the molecular formula C26H22N6O3S and a molecular weight of 498.57 g/mol. Its IUPAC name is 6-amino-1-(1,3-benzothiazol-2-yl)-4-oxo-7-(4-pyridin-2-ylpiperazin-1-yl)quinoline-3-carboxylic acid.

Molecular Properties

Compound Name6-amino-1-(1,3-benzothiazol-2-yl)-4-oxo-7-(4-pyridin-2-ylpiperazin-1-yl)quinoline-3-carboxylic acid
PubChem CID3012856
Molecular FormulaC26H22N6O3S
Molecular Weight498.57 g/mol
Exact Mass498.15
IUPAC Name6-amino-1-(1,3-benzothiazol-2-yl)-4-oxo-7-(4-pyridin-2-ylpiperazin-1-yl)quinoline-3-carboxylic acid
SMILESNc1cc2c(=O)c(C(=O)O)cn(-c3nc4ccccc4s3)c2cc1N1CCN(c2ccccn2)CC1
InChIInChI=1S/C26H22N6O3S/c27-18-13-16-20(14-21(18)30-9-11-31(12-10-30)23-7-3-4-8-28-23)32(15-17(24(16)33)25(34)35)26-29-19-5-1-2-6-22(19)36-26/h1-8,13-15H,9-12,27H2,(H,34,35)
InChIKeyNTTXSMXSDLRUCQ-UHFFFAOYSA-N
XLogP3.60
TPSA117.58 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.57
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Launch Full Analysis

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-(1H-indol-5-ylmethyl)-4-oxo-1,8-naphthyridine-3-carboxylate
CID 90682794
7-[4-(1,3-Benzothiazol-2-yl)piperazin-1-yl]-1-methyl-4-oxo-quinoline-3-carboxylic acid
CID 16202232
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
6-Amino-7-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-1-methyl-4-oxo-quinoline-3-carboxylic acid
CID 3002928
6-Amino-1-methyl-4-oxo-7-(4-thiazol-2-ylpiperazin-1-yl)quinoline-3-carboxylic acid
CID 3012839
6-Amino-7-[4-(5-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-1-methyl-4-oxo-quinoline-3-carboxylic acid
CID 3012841
3-Quinolinecarboxylic acid, 6-amino-7-[4-(2-benzothiazolyl)-1-piperazinyl]-1,4-dihydro-4-oxo-1-[4-(2-pyridinyl)-1-piperazinyl]-
CID 3012853
6-Amino-7-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-4-oxo-1-(4-phenylphenyl)quinoline-3-carboxylic acid
CID 3012857

Frequently Asked Questions

What is the IUPAC name of 6-amino-1-(1,3-benzothiazol-2-yl)-4-oxo-7-(4-pyridin-2-ylpiperazin-1-yl)quinoline-3-carboxylic acid?
The IUPAC name of 6-amino-1-(1,3-benzothiazol-2-yl)-4-oxo-7-(4-pyridin-2-ylpiperazin-1-yl)quinoline-3-carboxylic acid (CID 3012856) is 6-amino-1-(1,3-benzothiazol-2-yl)-4-oxo-7-(4-pyridin-2-ylpiperazin-1-yl)quinoline-3-carboxylic acid.
What is the SMILES notation for 6-amino-1-(1,3-benzothiazol-2-yl)-4-oxo-7-(4-pyridin-2-ylpiperazin-1-yl)quinoline-3-carboxylic acid?
The canonical SMILES for 6-amino-1-(1,3-benzothiazol-2-yl)-4-oxo-7-(4-pyridin-2-ylpiperazin-1-yl)quinoline-3-carboxylic acid is Nc1cc2c(=O)c(C(=O)O)cn(-c3nc4ccccc4s3)c2cc1N1CCN(c2ccccn2)CC1.
What is the InChIKey of 6-amino-1-(1,3-benzothiazol-2-yl)-4-oxo-7-(4-pyridin-2-ylpiperazin-1-yl)quinoline-3-carboxylic acid?
The InChIKey is NTTXSMXSDLRUCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N6O3S/c27-18-13-16-20(14-21(18)30-9-11-31(12-10-30)23-7-3-4-8-28-23)32(15-17(24(16)33)25(34)35)26-29-19-5-1-2-6-22(19)36-26/h1-8,13-15H,9-12,27H2,(H,34,35).
What are the key properties of 6-amino-1-(1,3-benzothiazol-2-yl)-4-oxo-7-(4-pyridin-2-ylpiperazin-1-yl)quinoline-3-carboxylic acid?
6-amino-1-(1,3-benzothiazol-2-yl)-4-oxo-7-(4-pyridin-2-ylpiperazin-1-yl)quinoline-3-carboxylic acid has a molecular weight of 498.57 g/mol, XLogP of 3.60, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-1-(1,3-benzothiazol-2-yl)-4-oxo-7-(4-pyridin-2-ylpiperazin-1-yl)quinoline-3-carboxylic acid is sourced from PubChem (CID 3012856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).