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

C18H18N4O4S — CID 7292609

IUPAC[4-(4-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(5-nitrofuran-2-yl)methanone
SMILESCCc1cccc2sc(N3CCN(C(=O)c4ccc([N+](=O)[O-])o4)CC3)nc12
InChIInChI=1S/C18H18N4O4S/c1-2-12-4-3-5-14-16(12)19-18(27-14)21-10-8-20(9-11-21)17(23)13-6-7-15(26-13)22(24)25/h3-7H,2,8-11H2,1H3
InChIKeyAVALUCMACXKKKU-UHFFFAOYSA-N
MW386.43 g/mol
LogP3.32
Rot. Bonds4

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

[4-(4-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(5-nitrofuran-2-yl)methanone (PubChem CID 7292609) has the molecular formula C18H18N4O4S and a molecular weight of 386.43 g/mol. Its IUPAC name is [4-(4-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(5-nitrofuran-2-yl)methanone.

Molecular Properties

Compound Name[4-(4-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(5-nitrofuran-2-yl)methanone
PubChem CID7292609
Molecular FormulaC18H18N4O4S
Molecular Weight386.43 g/mol
Exact Mass386.10
IUPAC Name[4-(4-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(5-nitrofuran-2-yl)methanone
SMILESCCc1cccc2sc(N3CCN(C(=O)c4ccc([N+](=O)[O-])o4)CC3)nc12
InChIInChI=1S/C18H18N4O4S/c1-2-12-4-3-5-14-16(12)19-18(27-14)21-10-8-20(9-11-21)17(23)13-6-7-15(26-13)22(24)25/h3-7H,2,8-11H2,1H3
InChIKeyAVALUCMACXKKKU-UHFFFAOYSA-N
XLogP3.32
TPSA92.72 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.43
LogP ≤ 53.32
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-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(5-nitrofuran-2-yl)methanone?
The IUPAC name of [4-(4-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(5-nitrofuran-2-yl)methanone (CID 7292609) is [4-(4-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(5-nitrofuran-2-yl)methanone.
What is the SMILES notation for [4-(4-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(5-nitrofuran-2-yl)methanone?
The canonical SMILES for [4-(4-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(5-nitrofuran-2-yl)methanone is CCc1cccc2sc(N3CCN(C(=O)c4ccc([N+](=O)[O-])o4)CC3)nc12.
What is the InChIKey of [4-(4-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(5-nitrofuran-2-yl)methanone?
The InChIKey is AVALUCMACXKKKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O4S/c1-2-12-4-3-5-14-16(12)19-18(27-14)21-10-8-20(9-11-21)17(23)13-6-7-15(26-13)22(24)25/h3-7H,2,8-11H2,1H3.
What are the key properties of [4-(4-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(5-nitrofuran-2-yl)methanone?
[4-(4-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(5-nitrofuran-2-yl)methanone has a molecular weight of 386.43 g/mol, XLogP of 3.32, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(5-nitrofuran-2-yl)methanone is sourced from PubChem (CID 7292609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).