ethyl 7-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-6-nitro-4-oxo-1-(4-piperazin-1-yl-2-pyridinyl)quinoline-3-carboxylate

C32H32N8O5S — CID 11354191

IUPACethyl 7-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-6-nitro-4-oxo-1-(4-piperazin-1-yl-2-pyridinyl)quinoline-3-carboxylate
SMILESCCOC(=O)c1cn(-c2cc(N3CCNCC3)ccn2)c2cc(N3CCN(c4nc5ccccc5s4)CC3)c([N+](=O)[O-])cc2c1=O
InChIInChI=1S/C32H32N8O5S/c1-2-45-31(42)23-20-39(29-17-21(7-8-34-29)36-11-9-33-10-12-36)25-19-26(27(40(43)44)18-22(25)30(23)41)37-13-15-38(16-14-37)32-35-24-5-3-4-6-28(24)46-32/h3-8,17-20,33H,2,9-16H2,1H3
InChIKeyHPUKQNSLOGKPSX-UHFFFAOYSA-N
MW640.73 g/mol
LogP3.82
Rot. Bonds7

About ethyl 7-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-6-nitro-4-oxo-1-(4-piperazin-1-yl-2-pyridinyl)quinoline-3-carboxylate

ethyl 7-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-6-nitro-4-oxo-1-(4-piperazin-1-yl-2-pyridinyl)quinoline-3-carboxylate (PubChem CID 11354191) has the molecular formula C32H32N8O5S and a molecular weight of 640.73 g/mol. Its IUPAC name is ethyl 7-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-6-nitro-4-oxo-1-(4-piperazin-1-yl-2-pyridinyl)quinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 7-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-6-nitro-4-oxo-1-(4-piperazin-1-yl-2-pyridinyl)quinoline-3-carboxylate
PubChem CID11354191
Molecular FormulaC32H32N8O5S
Molecular Weight640.73 g/mol
Exact Mass640.22
IUPAC Nameethyl 7-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-6-nitro-4-oxo-1-(4-piperazin-1-yl-2-pyridinyl)quinoline-3-carboxylate
SMILESCCOC(=O)c1cn(-c2cc(N3CCNCC3)ccn2)c2cc(N3CCN(c4nc5ccccc5s4)CC3)c([N+](=O)[O-])cc2c1=O
InChIInChI=1S/C32H32N8O5S/c1-2-45-31(42)23-20-39(29-17-21(7-8-34-29)36-11-9-33-10-12-36)25-19-26(27(40(43)44)18-22(25)30(23)41)37-13-15-38(16-14-37)32-35-24-5-3-4-6-28(24)46-32/h3-8,17-20,33H,2,9-16H2,1H3
InChIKeyHPUKQNSLOGKPSX-UHFFFAOYSA-N
XLogP3.82
TPSA138.97 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.73
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze ethyl 7-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-6-nitro-4-oxo-1-(4-piperazin-1-yl-2-pyridinyl)quinoline-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 7-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-6-nitro-4-oxo-1-(4-piperazin-1-yl-2-pyridinyl)quinoline-3-carboxylate?
The IUPAC name of ethyl 7-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-6-nitro-4-oxo-1-(4-piperazin-1-yl-2-pyridinyl)quinoline-3-carboxylate (CID 11354191) is ethyl 7-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-6-nitro-4-oxo-1-(4-piperazin-1-yl-2-pyridinyl)quinoline-3-carboxylate.
What is the SMILES notation for ethyl 7-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-6-nitro-4-oxo-1-(4-piperazin-1-yl-2-pyridinyl)quinoline-3-carboxylate?
The canonical SMILES for ethyl 7-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-6-nitro-4-oxo-1-(4-piperazin-1-yl-2-pyridinyl)quinoline-3-carboxylate is CCOC(=O)c1cn(-c2cc(N3CCNCC3)ccn2)c2cc(N3CCN(c4nc5ccccc5s4)CC3)c([N+](=O)[O-])cc2c1=O.
What is the InChIKey of ethyl 7-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-6-nitro-4-oxo-1-(4-piperazin-1-yl-2-pyridinyl)quinoline-3-carboxylate?
The InChIKey is HPUKQNSLOGKPSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32N8O5S/c1-2-45-31(42)23-20-39(29-17-21(7-8-34-29)36-11-9-33-10-12-36)25-19-26(27(40(43)44)18-22(25)30(23)41)37-13-15-38(16-14-37)32-35-24-5-3-4-6-28(24)46-32/h3-8,17-20,33H,2,9-16H2,1H3.
What are the key properties of ethyl 7-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-6-nitro-4-oxo-1-(4-piperazin-1-yl-2-pyridinyl)quinoline-3-carboxylate?
ethyl 7-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-6-nitro-4-oxo-1-(4-piperazin-1-yl-2-pyridinyl)quinoline-3-carboxylate has a molecular weight of 640.73 g/mol, XLogP of 3.82, 7 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-6-nitro-4-oxo-1-(4-piperazin-1-yl-2-pyridinyl)quinoline-3-carboxylate is sourced from PubChem (CID 11354191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).