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

C21H19N5O3S — CID 71589412

IUPAC1-amino-7-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid
SMILESNn1cc(C(=O)O)c(=O)c2ccc(N3CCN(c4nc5ccccc5s4)CC3)cc21
InChIInChI=1S/C21H19N5O3S/c22-26-12-15(20(28)29)19(27)14-6-5-13(11-17(14)26)24-7-9-25(10-8-24)21-23-16-3-1-2-4-18(16)30-21/h1-6,11-12H,7-10,22H2,(H,28,29)
InChIKeyKTJAEFVYTJHFLN-UHFFFAOYSA-N
MW421.48 g/mol
LogP2.35
Rot. Bonds3

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

1-amino-7-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid (PubChem CID 71589412) has the molecular formula C21H19N5O3S and a molecular weight of 421.48 g/mol. Its IUPAC name is 1-amino-7-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name1-amino-7-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid
PubChem CID71589412
Molecular FormulaC21H19N5O3S
Molecular Weight421.48 g/mol
Exact Mass421.12
IUPAC Name1-amino-7-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid
SMILESNn1cc(C(=O)O)c(=O)c2ccc(N3CCN(c4nc5ccccc5s4)CC3)cc21
InChIInChI=1S/C21H19N5O3S/c22-26-12-15(20(28)29)19(27)14-6-5-13(11-17(14)26)24-7-9-25(10-8-24)21-23-16-3-1-2-4-18(16)30-21/h1-6,11-12H,7-10,22H2,(H,28,29)
InChIKeyKTJAEFVYTJHFLN-UHFFFAOYSA-N
XLogP2.35
TPSA104.69 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.48
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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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
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-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
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

Frequently Asked Questions

What is the IUPAC name of 1-amino-7-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid?
The IUPAC name of 1-amino-7-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid (CID 71589412) is 1-amino-7-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid.
What is the SMILES notation for 1-amino-7-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid?
The canonical SMILES for 1-amino-7-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid is Nn1cc(C(=O)O)c(=O)c2ccc(N3CCN(c4nc5ccccc5s4)CC3)cc21.
What is the InChIKey of 1-amino-7-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid?
The InChIKey is KTJAEFVYTJHFLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O3S/c22-26-12-15(20(28)29)19(27)14-6-5-13(11-17(14)26)24-7-9-25(10-8-24)21-23-16-3-1-2-4-18(16)30-21/h1-6,11-12H,7-10,22H2,(H,28,29).
What are the key properties of 1-amino-7-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid?
1-amino-7-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid has a molecular weight of 421.48 g/mol, XLogP of 2.35, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-7-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 71589412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).