[2-(4-methylpiperazin-1-yl)-1,3-benzothiazol-6-yl] 5-nitrofuran-2-carboxylate

C17H16N4O5S — CID 8611284

IUPAC[2-(4-methylpiperazin-1-yl)-1,3-benzothiazol-6-yl] 5-nitrofuran-2-carboxylate
SMILESCN1CCN(c2nc3ccc(OC(=O)c4ccc([N+](=O)[O-])o4)cc3s2)CC1
InChIInChI=1S/C17H16N4O5S/c1-19-6-8-20(9-7-19)17-18-12-3-2-11(10-14(12)27-17)25-16(22)13-4-5-15(26-13)21(23)24/h2-5,10H,6-9H2,1H3
InChIKeySDEPQLGOFOSRAE-UHFFFAOYSA-N
MW388.41 g/mol
LogP2.77
Rot. Bonds4

About [2-(4-methylpiperazin-1-yl)-1,3-benzothiazol-6-yl] 5-nitrofuran-2-carboxylate

[2-(4-methylpiperazin-1-yl)-1,3-benzothiazol-6-yl] 5-nitrofuran-2-carboxylate (PubChem CID 8611284) has the molecular formula C17H16N4O5S and a molecular weight of 388.41 g/mol. Its IUPAC name is [2-(4-methylpiperazin-1-yl)-1,3-benzothiazol-6-yl] 5-nitrofuran-2-carboxylate.

Molecular Properties

Compound Name[2-(4-methylpiperazin-1-yl)-1,3-benzothiazol-6-yl] 5-nitrofuran-2-carboxylate
PubChem CID8611284
Molecular FormulaC17H16N4O5S
Molecular Weight388.41 g/mol
Exact Mass388.08
IUPAC Name[2-(4-methylpiperazin-1-yl)-1,3-benzothiazol-6-yl] 5-nitrofuran-2-carboxylate
SMILESCN1CCN(c2nc3ccc(OC(=O)c4ccc([N+](=O)[O-])o4)cc3s2)CC1
InChIInChI=1S/C17H16N4O5S/c1-19-6-8-20(9-7-19)17-18-12-3-2-11(10-14(12)27-17)25-16(22)13-4-5-15(26-13)21(23)24/h2-5,10H,6-9H2,1H3
InChIKeySDEPQLGOFOSRAE-UHFFFAOYSA-N
XLogP2.77
TPSA101.95 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.41
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-(4-methylpiperazin-1-yl)-1,3-benzothiazol-6-yl] 5-nitrofuran-2-carboxylate?
The IUPAC name of [2-(4-methylpiperazin-1-yl)-1,3-benzothiazol-6-yl] 5-nitrofuran-2-carboxylate (CID 8611284) is [2-(4-methylpiperazin-1-yl)-1,3-benzothiazol-6-yl] 5-nitrofuran-2-carboxylate.
What is the SMILES notation for [2-(4-methylpiperazin-1-yl)-1,3-benzothiazol-6-yl] 5-nitrofuran-2-carboxylate?
The canonical SMILES for [2-(4-methylpiperazin-1-yl)-1,3-benzothiazol-6-yl] 5-nitrofuran-2-carboxylate is CN1CCN(c2nc3ccc(OC(=O)c4ccc([N+](=O)[O-])o4)cc3s2)CC1.
What is the InChIKey of [2-(4-methylpiperazin-1-yl)-1,3-benzothiazol-6-yl] 5-nitrofuran-2-carboxylate?
The InChIKey is SDEPQLGOFOSRAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O5S/c1-19-6-8-20(9-7-19)17-18-12-3-2-11(10-14(12)27-17)25-16(22)13-4-5-15(26-13)21(23)24/h2-5,10H,6-9H2,1H3.
What are the key properties of [2-(4-methylpiperazin-1-yl)-1,3-benzothiazol-6-yl] 5-nitrofuran-2-carboxylate?
[2-(4-methylpiperazin-1-yl)-1,3-benzothiazol-6-yl] 5-nitrofuran-2-carboxylate has a molecular weight of 388.41 g/mol, XLogP of 2.77, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methylpiperazin-1-yl)-1,3-benzothiazol-6-yl] 5-nitrofuran-2-carboxylate is sourced from PubChem (CID 8611284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).