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

C22H21N5O3S — CID 3002928

IUPAC6-amino-7-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-1-methyl-4-oxoquinoline-3-carboxylic acid
SMILESCn1cc(C(=O)O)c(=O)c2cc(N)c(N3CCN(c4nc5ccccc5s4)CC3)cc21
InChIInChI=1S/C22H21N5O3S/c1-25-12-14(21(29)30)20(28)13-10-15(23)18(11-17(13)25)26-6-8-27(9-7-26)22-24-16-4-2-3-5-19(16)31-22/h2-5,10-12H,6-9,23H2,1H3,(H,29,30)
InChIKeyHBFIVVFDNHGQKU-UHFFFAOYSA-N
MW435.51 g/mol
LogP2.76
Rot. Bonds3

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

6-amino-7-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-1-methyl-4-oxoquinoline-3-carboxylic acid (PubChem CID 3002928) has the molecular formula C22H21N5O3S and a molecular weight of 435.51 g/mol. Its IUPAC name is 6-amino-7-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-1-methyl-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name6-amino-7-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-1-methyl-4-oxoquinoline-3-carboxylic acid
PubChem CID3002928
Molecular FormulaC22H21N5O3S
Molecular Weight435.51 g/mol
Exact Mass435.14
IUPAC Name6-amino-7-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-1-methyl-4-oxoquinoline-3-carboxylic acid
SMILESCn1cc(C(=O)O)c(=O)c2cc(N)c(N3CCN(c4nc5ccccc5s4)CC3)cc21
InChIInChI=1S/C22H21N5O3S/c1-25-12-14(21(29)30)20(28)13-10-15(23)18(11-17(13)25)26-6-8-27(9-7-26)22-24-16-4-2-3-5-19(16)31-22/h2-5,10-12H,6-9,23H2,1H3,(H,29,30)
InChIKeyHBFIVVFDNHGQKU-UHFFFAOYSA-N
XLogP2.76
TPSA104.69 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.51
LogP ≤ 52.76
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
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
(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-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
6-amino-7-[4-(1H-benzimidazol-2-yl)piperazin-1-yl]-1-methyl-4-oxo-quinoline-3-carboxylic acid
CID 3012842
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 6-amino-7-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-1-methyl-4-oxoquinoline-3-carboxylic acid?
The IUPAC name of 6-amino-7-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-1-methyl-4-oxoquinoline-3-carboxylic acid (CID 3002928) is 6-amino-7-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-1-methyl-4-oxoquinoline-3-carboxylic acid.
What is the SMILES notation for 6-amino-7-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-1-methyl-4-oxoquinoline-3-carboxylic acid?
The canonical SMILES for 6-amino-7-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-1-methyl-4-oxoquinoline-3-carboxylic acid is Cn1cc(C(=O)O)c(=O)c2cc(N)c(N3CCN(c4nc5ccccc5s4)CC3)cc21.
What is the InChIKey of 6-amino-7-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-1-methyl-4-oxoquinoline-3-carboxylic acid?
The InChIKey is HBFIVVFDNHGQKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O3S/c1-25-12-14(21(29)30)20(28)13-10-15(23)18(11-17(13)25)26-6-8-27(9-7-26)22-24-16-4-2-3-5-19(16)31-22/h2-5,10-12H,6-9,23H2,1H3,(H,29,30).
What are the key properties of 6-amino-7-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-1-methyl-4-oxoquinoline-3-carboxylic acid?
6-amino-7-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-1-methyl-4-oxoquinoline-3-carboxylic acid has a molecular weight of 435.51 g/mol, XLogP of 2.76, 3 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-methyl-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 3002928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).