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

C16H13ClN4O4S — CID 7292627

IUPAC[4-(4-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-(5-nitrofuran-2-yl)methanone
SMILESO=C(c1ccc([N+](=O)[O-])o1)N1CCN(c2nc3c(Cl)cccc3s2)CC1
InChIInChI=1S/C16H13ClN4O4S/c17-10-2-1-3-12-14(10)18-16(26-12)20-8-6-19(7-9-20)15(22)11-4-5-13(25-11)21(23)24/h1-5H,6-9H2
InChIKeyOSKIVDKGVBSULW-UHFFFAOYSA-N
MW392.82 g/mol
LogP3.41
Rot. Bonds3

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

[4-(4-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-(5-nitrofuran-2-yl)methanone (PubChem CID 7292627) has the molecular formula C16H13ClN4O4S and a molecular weight of 392.82 g/mol. Its IUPAC name is [4-(4-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-(5-nitrofuran-2-yl)methanone.

Molecular Properties

Compound Name[4-(4-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-(5-nitrofuran-2-yl)methanone
PubChem CID7292627
Molecular FormulaC16H13ClN4O4S
Molecular Weight392.82 g/mol
Exact Mass392.03
IUPAC Name[4-(4-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-(5-nitrofuran-2-yl)methanone
SMILESO=C(c1ccc([N+](=O)[O-])o1)N1CCN(c2nc3c(Cl)cccc3s2)CC1
InChIInChI=1S/C16H13ClN4O4S/c17-10-2-1-3-12-14(10)18-16(26-12)20-8-6-19(7-9-20)15(22)11-4-5-13(25-11)21(23)24/h1-5H,6-9H2
InChIKeyOSKIVDKGVBSULW-UHFFFAOYSA-N
XLogP3.41
TPSA92.72 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.82
LogP ≤ 53.41
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-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-(5-nitrofuran-2-yl)methanone?
The IUPAC name of [4-(4-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-(5-nitrofuran-2-yl)methanone (CID 7292627) is [4-(4-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-(5-nitrofuran-2-yl)methanone.
What is the SMILES notation for [4-(4-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-(5-nitrofuran-2-yl)methanone?
The canonical SMILES for [4-(4-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-(5-nitrofuran-2-yl)methanone is O=C(c1ccc([N+](=O)[O-])o1)N1CCN(c2nc3c(Cl)cccc3s2)CC1.
What is the InChIKey of [4-(4-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-(5-nitrofuran-2-yl)methanone?
The InChIKey is OSKIVDKGVBSULW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN4O4S/c17-10-2-1-3-12-14(10)18-16(26-12)20-8-6-19(7-9-20)15(22)11-4-5-13(25-11)21(23)24/h1-5H,6-9H2.
What are the key properties of [4-(4-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-(5-nitrofuran-2-yl)methanone?
[4-(4-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-(5-nitrofuran-2-yl)methanone has a molecular weight of 392.82 g/mol, XLogP of 3.41, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-(5-nitrofuran-2-yl)methanone is sourced from PubChem (CID 7292627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).