5-chloro-2-(4-methylpiperazin-1-yl)-6-nitro-[1,3]thiazolo[4,5-b]pyridine

C11H12ClN5O2S — CID 135239325

IUPAC5-chloro-2-(4-methylpiperazin-1-yl)-6-nitro-[1,3]thiazolo[4,5-b]pyridine
SMILESCN1CCN(c2nc3nc(Cl)c([N+](=O)[O-])cc3s2)CC1
InChIInChI=1S/C11H12ClN5O2S/c1-15-2-4-16(5-3-15)11-14-10-8(20-11)6-7(17(18)19)9(12)13-10/h6H,2-5H2,1H3
InChIKeyBSXFYDPJHVQREA-UHFFFAOYSA-N
MW313.77 g/mol
LogP2.00
Rot. Bonds2

About 5-chloro-2-(4-methylpiperazin-1-yl)-6-nitro-[1,3]thiazolo[4,5-b]pyridine

5-chloro-2-(4-methylpiperazin-1-yl)-6-nitro-[1,3]thiazolo[4,5-b]pyridine (PubChem CID 135239325) has the molecular formula C11H12ClN5O2S and a molecular weight of 313.77 g/mol. Its IUPAC name is 5-chloro-2-(4-methylpiperazin-1-yl)-6-nitro-[1,3]thiazolo[4,5-b]pyridine.

Molecular Properties

Compound Name5-chloro-2-(4-methylpiperazin-1-yl)-6-nitro-[1,3]thiazolo[4,5-b]pyridine
PubChem CID135239325
Molecular FormulaC11H12ClN5O2S
Molecular Weight313.77 g/mol
Exact Mass313.04
IUPAC Name5-chloro-2-(4-methylpiperazin-1-yl)-6-nitro-[1,3]thiazolo[4,5-b]pyridine
SMILESCN1CCN(c2nc3nc(Cl)c([N+](=O)[O-])cc3s2)CC1
InChIInChI=1S/C11H12ClN5O2S/c1-15-2-4-16(5-3-15)11-14-10-8(20-11)6-7(17(18)19)9(12)13-10/h6H,2-5H2,1H3
InChIKeyBSXFYDPJHVQREA-UHFFFAOYSA-N
XLogP2.00
TPSA75.40 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.77
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-(4-methylpiperazin-1-yl)-6-nitro-[1,3]thiazolo[4,5-b]pyridine?
The IUPAC name of 5-chloro-2-(4-methylpiperazin-1-yl)-6-nitro-[1,3]thiazolo[4,5-b]pyridine (CID 135239325) is 5-chloro-2-(4-methylpiperazin-1-yl)-6-nitro-[1,3]thiazolo[4,5-b]pyridine.
What is the SMILES notation for 5-chloro-2-(4-methylpiperazin-1-yl)-6-nitro-[1,3]thiazolo[4,5-b]pyridine?
The canonical SMILES for 5-chloro-2-(4-methylpiperazin-1-yl)-6-nitro-[1,3]thiazolo[4,5-b]pyridine is CN1CCN(c2nc3nc(Cl)c([N+](=O)[O-])cc3s2)CC1.
What is the InChIKey of 5-chloro-2-(4-methylpiperazin-1-yl)-6-nitro-[1,3]thiazolo[4,5-b]pyridine?
The InChIKey is BSXFYDPJHVQREA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClN5O2S/c1-15-2-4-16(5-3-15)11-14-10-8(20-11)6-7(17(18)19)9(12)13-10/h6H,2-5H2,1H3.
What are the key properties of 5-chloro-2-(4-methylpiperazin-1-yl)-6-nitro-[1,3]thiazolo[4,5-b]pyridine?
5-chloro-2-(4-methylpiperazin-1-yl)-6-nitro-[1,3]thiazolo[4,5-b]pyridine has a molecular weight of 313.77 g/mol, XLogP of 2.00, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-(4-methylpiperazin-1-yl)-6-nitro-[1,3]thiazolo[4,5-b]pyridine is sourced from PubChem (CID 135239325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).