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

C24H23N5O3S — CID 3012851

IUPAC6-amino-7-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-1-cyclopropyl-4-oxoquinoline-3-carboxylic acid
SMILESNc1cc2c(=O)c(C(=O)O)cn(C3CC3)c2cc1N1CCN(c2nc3ccccc3s2)CC1
InChIInChI=1S/C24H23N5O3S/c25-17-11-15-19(29(14-5-6-14)13-16(22(15)30)23(31)32)12-20(17)27-7-9-28(10-8-27)24-26-18-3-1-2-4-21(18)33-24/h1-4,11-14H,5-10,25H2,(H,31,32)
InChIKeyWOVCTJSGOJWGMM-UHFFFAOYSA-N
MW461.55 g/mol
LogP3.55
Rot. Bonds4

About 6-amino-7-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-1-cyclopropyl-4-oxoquinoline-3-carboxylic acid

6-amino-7-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-1-cyclopropyl-4-oxoquinoline-3-carboxylic acid (PubChem CID 3012851) has the molecular formula C24H23N5O3S and a molecular weight of 461.55 g/mol. Its IUPAC name is 6-amino-7-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-1-cyclopropyl-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name6-amino-7-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-1-cyclopropyl-4-oxoquinoline-3-carboxylic acid
PubChem CID3012851
Molecular FormulaC24H23N5O3S
Molecular Weight461.55 g/mol
Exact Mass461.15
IUPAC Name6-amino-7-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-1-cyclopropyl-4-oxoquinoline-3-carboxylic acid
SMILESNc1cc2c(=O)c(C(=O)O)cn(C3CC3)c2cc1N1CCN(c2nc3ccccc3s2)CC1
InChIInChI=1S/C24H23N5O3S/c25-17-11-15-19(29(14-5-6-14)13-16(22(15)30)23(31)32)12-20(17)27-7-9-28(10-8-27)24-26-18-3-1-2-4-21(18)33-24/h1-4,11-14H,5-10,25H2,(H,31,32)
InChIKeyWOVCTJSGOJWGMM-UHFFFAOYSA-N
XLogP3.55
TPSA104.69 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.55
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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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
7-[4-(1,3-Benzothiazol-2-yl)piperazin-1-yl]-1-methyl-4-oxo-1,8-naphthyridine-3-carboxylic acid
CID 44818999
(4-Chlorophenyl)methyl 6-amino-7-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-1-[(4-chlorophenyl)methyl]-4-oxoquinoline-3-carboxylate
CID 76321867
7-[4-(1,3-Benzothiazol-2-yl)piperazin-1-yl]-1-methyl-4-oxo-quinoline-3-carboxylic acid
CID 16202232
7-[4-(1,3-Benzothiazol-2-yl)piperazin-1-yl]-1-benzyl-4-oxo-1,8-naphthyridine-3-carboxylic acid
CID 90682815
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-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
3-Quinolinecarboxylic acid, 6-amino-1-(2-benzothiazolyl)-1,4-dihydro-4-oxo-7-[4-(2-pyridinyl)-1-piperazinyl]-
CID 3012856
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-7-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-1-cyclopropyl-4-oxoquinoline-3-carboxylic acid?
The IUPAC name of 6-amino-7-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-1-cyclopropyl-4-oxoquinoline-3-carboxylic acid (CID 3012851) is 6-amino-7-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-1-cyclopropyl-4-oxoquinoline-3-carboxylic acid.
What is the SMILES notation for 6-amino-7-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-1-cyclopropyl-4-oxoquinoline-3-carboxylic acid?
The canonical SMILES for 6-amino-7-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-1-cyclopropyl-4-oxoquinoline-3-carboxylic acid is Nc1cc2c(=O)c(C(=O)O)cn(C3CC3)c2cc1N1CCN(c2nc3ccccc3s2)CC1.
What is the InChIKey of 6-amino-7-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-1-cyclopropyl-4-oxoquinoline-3-carboxylic acid?
The InChIKey is WOVCTJSGOJWGMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N5O3S/c25-17-11-15-19(29(14-5-6-14)13-16(22(15)30)23(31)32)12-20(17)27-7-9-28(10-8-27)24-26-18-3-1-2-4-21(18)33-24/h1-4,11-14H,5-10,25H2,(H,31,32).
What are the key properties of 6-amino-7-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-1-cyclopropyl-4-oxoquinoline-3-carboxylic acid?
6-amino-7-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-1-cyclopropyl-4-oxoquinoline-3-carboxylic acid has a molecular weight of 461.55 g/mol, XLogP of 3.55, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-7-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-1-cyclopropyl-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 3012851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).