[4-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(5-nitrofuran-2-yl)methanone

C17H15ClN4O4S — CID 7292689

IUPAC[4-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(5-nitrofuran-2-yl)methanone
SMILESCc1ccc(Cl)c2sc(N3CCN(C(=O)c4ccc([N+](=O)[O-])o4)CC3)nc12
InChIInChI=1S/C17H15ClN4O4S/c1-10-2-3-11(18)15-14(10)19-17(27-15)21-8-6-20(7-9-21)16(23)12-4-5-13(26-12)22(24)25/h2-5H,6-9H2,1H3
InChIKeyBGBCRYMRFYPGIJ-UHFFFAOYSA-N
MW406.85 g/mol
LogP3.72
Rot. Bonds3

About [4-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(5-nitrofuran-2-yl)methanone

[4-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(5-nitrofuran-2-yl)methanone (PubChem CID 7292689) has the molecular formula C17H15ClN4O4S and a molecular weight of 406.85 g/mol. Its IUPAC name is [4-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(5-nitrofuran-2-yl)methanone.

Molecular Properties

Compound Name[4-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(5-nitrofuran-2-yl)methanone
PubChem CID7292689
Molecular FormulaC17H15ClN4O4S
Molecular Weight406.85 g/mol
Exact Mass406.05
IUPAC Name[4-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(5-nitrofuran-2-yl)methanone
SMILESCc1ccc(Cl)c2sc(N3CCN(C(=O)c4ccc([N+](=O)[O-])o4)CC3)nc12
InChIInChI=1S/C17H15ClN4O4S/c1-10-2-3-11(18)15-14(10)19-17(27-15)21-8-6-20(7-9-21)16(23)12-4-5-13(26-12)22(24)25/h2-5H,6-9H2,1H3
InChIKeyBGBCRYMRFYPGIJ-UHFFFAOYSA-N
XLogP3.72
TPSA92.72 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.85
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [4-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(5-nitrofuran-2-yl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [4-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(5-nitrofuran-2-yl)methanone?
The IUPAC name of [4-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(5-nitrofuran-2-yl)methanone (CID 7292689) is [4-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(5-nitrofuran-2-yl)methanone.
What is the SMILES notation for [4-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(5-nitrofuran-2-yl)methanone?
The canonical SMILES for [4-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(5-nitrofuran-2-yl)methanone is Cc1ccc(Cl)c2sc(N3CCN(C(=O)c4ccc([N+](=O)[O-])o4)CC3)nc12.
What is the InChIKey of [4-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(5-nitrofuran-2-yl)methanone?
The InChIKey is BGBCRYMRFYPGIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN4O4S/c1-10-2-3-11(18)15-14(10)19-17(27-15)21-8-6-20(7-9-21)16(23)12-4-5-13(26-12)22(24)25/h2-5H,6-9H2,1H3.
What are the key properties of [4-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(5-nitrofuran-2-yl)methanone?
[4-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(5-nitrofuran-2-yl)methanone has a molecular weight of 406.85 g/mol, XLogP of 3.72, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(5-nitrofuran-2-yl)methanone is sourced from PubChem (CID 7292689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).