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

C17H16N4O5S — CID 7539374

IUPAC[4-(4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-(5-nitrofuran-2-yl)methanone
SMILESCOc1cccc2sc(N3CCN(C(=O)c4ccc([N+](=O)[O-])o4)CC3)nc12
InChIInChI=1S/C17H16N4O5S/c1-25-11-3-2-4-13-15(11)18-17(27-13)20-9-7-19(8-10-20)16(22)12-5-6-14(26-12)21(23)24/h2-6H,7-10H2,1H3
InChIKeyQMFNQLFSFQJFTO-UHFFFAOYSA-N
MW388.41 g/mol
LogP2.77
Rot. Bonds4

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

[4-(4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-(5-nitrofuran-2-yl)methanone (PubChem CID 7539374) has the molecular formula C17H16N4O5S and a molecular weight of 388.41 g/mol. Its IUPAC name is [4-(4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-(5-nitrofuran-2-yl)methanone.

Molecular Properties

Compound Name[4-(4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-(5-nitrofuran-2-yl)methanone
PubChem CID7539374
Molecular FormulaC17H16N4O5S
Molecular Weight388.41 g/mol
Exact Mass388.08
IUPAC Name[4-(4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-(5-nitrofuran-2-yl)methanone
SMILESCOc1cccc2sc(N3CCN(C(=O)c4ccc([N+](=O)[O-])o4)CC3)nc12
InChIInChI=1S/C17H16N4O5S/c1-25-11-3-2-4-13-15(11)18-17(27-13)20-9-7-19(8-10-20)16(22)12-5-6-14(26-12)21(23)24/h2-6H,7-10H2,1H3
InChIKeyQMFNQLFSFQJFTO-UHFFFAOYSA-N
XLogP2.77
TPSA101.95 Ų
H-Bond Donors
H-Bond Acceptors8
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 ≤ 108

Computed Properties (RDKit)

Structural Alerts{'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 [4-(4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-(5-nitrofuran-2-yl)methanone?
The IUPAC name of [4-(4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-(5-nitrofuran-2-yl)methanone (CID 7539374) is [4-(4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-(5-nitrofuran-2-yl)methanone.
What is the SMILES notation for [4-(4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-(5-nitrofuran-2-yl)methanone?
The canonical SMILES for [4-(4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-(5-nitrofuran-2-yl)methanone is COc1cccc2sc(N3CCN(C(=O)c4ccc([N+](=O)[O-])o4)CC3)nc12.
What is the InChIKey of [4-(4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-(5-nitrofuran-2-yl)methanone?
The InChIKey is QMFNQLFSFQJFTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O5S/c1-25-11-3-2-4-13-15(11)18-17(27-13)20-9-7-19(8-10-20)16(22)12-5-6-14(26-12)21(23)24/h2-6H,7-10H2,1H3.
What are the key properties of [4-(4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-(5-nitrofuran-2-yl)methanone?
[4-(4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-(5-nitrofuran-2-yl)methanone has a molecular weight of 388.41 g/mol, XLogP of 2.77, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-(5-nitrofuran-2-yl)methanone is sourced from PubChem (CID 7539374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).