6-amino-7-[4-(5-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-1-methyl-4-oxoquinoline-3-carboxylic acid

C22H20ClN5O3S — CID 3012841

IUPAC6-amino-7-[4-(5-chloro-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(c4nc5cc(Cl)ccc5s4)CC3)cc21
InChIInChI=1S/C22H20ClN5O3S/c1-26-11-14(21(30)31)20(29)13-9-15(24)18(10-17(13)26)27-4-6-28(7-5-27)22-25-16-8-12(23)2-3-19(16)32-22/h2-3,8-11H,4-7,24H2,1H3,(H,30,31)
InChIKeyCFXZNOZJUUAQRY-UHFFFAOYSA-N
MW469.95 g/mol
LogP3.41
Rot. Bonds3

About 6-amino-7-[4-(5-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-1-methyl-4-oxoquinoline-3-carboxylic acid

6-amino-7-[4-(5-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-1-methyl-4-oxoquinoline-3-carboxylic acid (PubChem CID 3012841) has the molecular formula C22H20ClN5O3S and a molecular weight of 469.95 g/mol. Its IUPAC name is 6-amino-7-[4-(5-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-1-methyl-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name6-amino-7-[4-(5-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-1-methyl-4-oxoquinoline-3-carboxylic acid
PubChem CID3012841
Molecular FormulaC22H20ClN5O3S
Molecular Weight469.95 g/mol
Exact Mass469.10
IUPAC Name6-amino-7-[4-(5-chloro-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(c4nc5cc(Cl)ccc5s4)CC3)cc21
InChIInChI=1S/C22H20ClN5O3S/c1-26-11-14(21(30)31)20(29)13-9-15(24)18(10-17(13)26)27-4-6-28(7-5-27)22-25-16-8-12(23)2-3-19(16)32-22/h2-3,8-11H,4-7,24H2,1H3,(H,30,31)
InChIKeyCFXZNOZJUUAQRY-UHFFFAOYSA-N
XLogP3.41
TPSA104.69 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.95
LogP ≤ 53.41
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
(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
6-Amino-7-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-1-methyl-4-oxo-quinoline-3-carboxylic acid
CID 3002928
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
7-[4-(1,3-Benzothiazol-2-yl)piperazin-1-yl]-1-methyl-4-oxo-6-(trifluoromethyl)quinoline-3-carboxylic acid
CID 44564559
7-[4-[2-[(6-Chloro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 71522172
7-[4-[2-[(6-Chloro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 71522175
7-[4-[2-[(4,7-Dichloro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 71522176

Frequently Asked Questions

What is the IUPAC name of 6-amino-7-[4-(5-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-1-methyl-4-oxoquinoline-3-carboxylic acid?
The IUPAC name of 6-amino-7-[4-(5-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-1-methyl-4-oxoquinoline-3-carboxylic acid (CID 3012841) is 6-amino-7-[4-(5-chloro-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-(5-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-1-methyl-4-oxoquinoline-3-carboxylic acid?
The canonical SMILES for 6-amino-7-[4-(5-chloro-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(c4nc5cc(Cl)ccc5s4)CC3)cc21.
What is the InChIKey of 6-amino-7-[4-(5-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-1-methyl-4-oxoquinoline-3-carboxylic acid?
The InChIKey is CFXZNOZJUUAQRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN5O3S/c1-26-11-14(21(30)31)20(29)13-9-15(24)18(10-17(13)26)27-4-6-28(7-5-27)22-25-16-8-12(23)2-3-19(16)32-22/h2-3,8-11H,4-7,24H2,1H3,(H,30,31).
What are the key properties of 6-amino-7-[4-(5-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-1-methyl-4-oxoquinoline-3-carboxylic acid?
6-amino-7-[4-(5-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-1-methyl-4-oxoquinoline-3-carboxylic acid has a molecular weight of 469.95 g/mol, XLogP of 3.41, 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-(5-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-1-methyl-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 3012841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).