[4-(4,6-difluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]-(5-nitrofuran-2-yl)methanone

C16H12F2N4O4S — CID 7539642

IUPAC[4-(4,6-difluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]-(5-nitrofuran-2-yl)methanone
SMILESO=C(c1ccc([N+](=O)[O-])o1)N1CCN(c2nc3c(F)cc(F)cc3s2)CC1
InChIInChI=1S/C16H12F2N4O4S/c17-9-7-10(18)14-12(8-9)27-16(19-14)21-5-3-20(4-6-21)15(23)11-1-2-13(26-11)22(24)25/h1-2,7-8H,3-6H2
InChIKeyVRSINMROUNVKEL-UHFFFAOYSA-N
MW394.36 g/mol
LogP3.04
Rot. Bonds3

About [4-(4,6-difluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]-(5-nitrofuran-2-yl)methanone

[4-(4,6-difluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]-(5-nitrofuran-2-yl)methanone (PubChem CID 7539642) has the molecular formula C16H12F2N4O4S and a molecular weight of 394.36 g/mol. Its IUPAC name is [4-(4,6-difluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]-(5-nitrofuran-2-yl)methanone.

Molecular Properties

Compound Name[4-(4,6-difluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]-(5-nitrofuran-2-yl)methanone
PubChem CID7539642
Molecular FormulaC16H12F2N4O4S
Molecular Weight394.36 g/mol
Exact Mass394.05
IUPAC Name[4-(4,6-difluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]-(5-nitrofuran-2-yl)methanone
SMILESO=C(c1ccc([N+](=O)[O-])o1)N1CCN(c2nc3c(F)cc(F)cc3s2)CC1
InChIInChI=1S/C16H12F2N4O4S/c17-9-7-10(18)14-12(8-9)27-16(19-14)21-5-3-20(4-6-21)15(23)11-1-2-13(26-11)22(24)25/h1-2,7-8H,3-6H2
InChIKeyVRSINMROUNVKEL-UHFFFAOYSA-N
XLogP3.04
TPSA92.72 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.36
LogP ≤ 53.04
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'}

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Frequently Asked Questions

What is the IUPAC name of [4-(4,6-difluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]-(5-nitrofuran-2-yl)methanone?
The IUPAC name of [4-(4,6-difluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]-(5-nitrofuran-2-yl)methanone (CID 7539642) is [4-(4,6-difluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]-(5-nitrofuran-2-yl)methanone.
What is the SMILES notation for [4-(4,6-difluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]-(5-nitrofuran-2-yl)methanone?
The canonical SMILES for [4-(4,6-difluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]-(5-nitrofuran-2-yl)methanone is O=C(c1ccc([N+](=O)[O-])o1)N1CCN(c2nc3c(F)cc(F)cc3s2)CC1.
What is the InChIKey of [4-(4,6-difluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]-(5-nitrofuran-2-yl)methanone?
The InChIKey is VRSINMROUNVKEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F2N4O4S/c17-9-7-10(18)14-12(8-9)27-16(19-14)21-5-3-20(4-6-21)15(23)11-1-2-13(26-11)22(24)25/h1-2,7-8H,3-6H2.
What are the key properties of [4-(4,6-difluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]-(5-nitrofuran-2-yl)methanone?
[4-(4,6-difluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]-(5-nitrofuran-2-yl)methanone has a molecular weight of 394.36 g/mol, XLogP of 3.04, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4,6-difluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]-(5-nitrofuran-2-yl)methanone is sourced from PubChem (CID 7539642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).