[2-(4-ethylpiperazin-1-yl)-1,3-benzothiazol-6-yl] 3-nitrobenzoate

C20H20N4O4S — CID 8610991

IUPAC[2-(4-ethylpiperazin-1-yl)-1,3-benzothiazol-6-yl] 3-nitrobenzoate
SMILESCCN1CCN(c2nc3ccc(OC(=O)c4cccc([N+](=O)[O-])c4)cc3s2)CC1
InChIInChI=1S/C20H20N4O4S/c1-2-22-8-10-23(11-9-22)20-21-17-7-6-16(13-18(17)29-20)28-19(25)14-4-3-5-15(12-14)24(26)27/h3-7,12-13H,2,8-11H2,1H3
InChIKeyFUCXMWAZODMTFJ-UHFFFAOYSA-N
MW412.47 g/mol
LogP3.57
Rot. Bonds5

About [2-(4-ethylpiperazin-1-yl)-1,3-benzothiazol-6-yl] 3-nitrobenzoate

[2-(4-ethylpiperazin-1-yl)-1,3-benzothiazol-6-yl] 3-nitrobenzoate (PubChem CID 8610991) has the molecular formula C20H20N4O4S and a molecular weight of 412.47 g/mol. Its IUPAC name is [2-(4-ethylpiperazin-1-yl)-1,3-benzothiazol-6-yl] 3-nitrobenzoate.

Molecular Properties

Compound Name[2-(4-ethylpiperazin-1-yl)-1,3-benzothiazol-6-yl] 3-nitrobenzoate
PubChem CID8610991
Molecular FormulaC20H20N4O4S
Molecular Weight412.47 g/mol
Exact Mass412.12
IUPAC Name[2-(4-ethylpiperazin-1-yl)-1,3-benzothiazol-6-yl] 3-nitrobenzoate
SMILESCCN1CCN(c2nc3ccc(OC(=O)c4cccc([N+](=O)[O-])c4)cc3s2)CC1
InChIInChI=1S/C20H20N4O4S/c1-2-22-8-10-23(11-9-22)20-21-17-7-6-16(13-18(17)29-20)28-19(25)14-4-3-5-15(12-14)24(26)27/h3-7,12-13H,2,8-11H2,1H3
InChIKeyFUCXMWAZODMTFJ-UHFFFAOYSA-N
XLogP3.57
TPSA88.81 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.47
LogP ≤ 53.57
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-(6-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-(3-nitrophenyl)methanone
CID 7292567
[2-(4-methylpiperazin-1-yl)-1,3-benzothiazol-6-yl] 5-nitrofuran-2-carboxylate
CID 8611284
[2-(4-phenylpiperazin-1-yl)-1,3-benzothiazol-6-yl] 3-(3-nitrophenyl)prop-2-enoate
CID 73338536
(4-methoxyphenyl)-[4-(6-nitro-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 7539186
2-[4-(6-nitro-1,3-benzothiazol-2-yl)piperazin-1-yl]-N-(3-nitrophenyl)acetamide
CID 11840150
[2-(4-methylpiperazin-1-yl)-1,3-benzothiazol-6-yl] 4-benzylbenzoate
CID 16874090
[2-(4-methylpiperazin-1-yl)-1,3-benzothiazol-6-yl] 4-chlorobenzoate
CID 8610919
(2-pyrrolidin-1-yl-1,3-benzothiazol-6-yl) 4-acetylbenzoate
CID 8611178
[2-(4-ethylpiperazin-4-ium-1-yl)-1,3-benzothiazol-6-yl] 4-acetylbenzoate
CID 8611185
1-(4-fluorophenyl)-2-[4-(6-nitro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone
CID 1345881
[2-(4-phenylpiperazin-1-yl)-1,3-benzothiazol-6-yl] 4-benzylbenzoate
CID 43981608
[2-(4-methylpiperazin-1-yl)-1,3-benzothiazol-6-yl] 4-(dipropylsulfamoyl)benzoate
CID 16873974

Frequently Asked Questions

What is the IUPAC name of [2-(4-ethylpiperazin-1-yl)-1,3-benzothiazol-6-yl] 3-nitrobenzoate?
The IUPAC name of [2-(4-ethylpiperazin-1-yl)-1,3-benzothiazol-6-yl] 3-nitrobenzoate (CID 8610991) is [2-(4-ethylpiperazin-1-yl)-1,3-benzothiazol-6-yl] 3-nitrobenzoate.
What is the SMILES notation for [2-(4-ethylpiperazin-1-yl)-1,3-benzothiazol-6-yl] 3-nitrobenzoate?
The canonical SMILES for [2-(4-ethylpiperazin-1-yl)-1,3-benzothiazol-6-yl] 3-nitrobenzoate is CCN1CCN(c2nc3ccc(OC(=O)c4cccc([N+](=O)[O-])c4)cc3s2)CC1.
What is the InChIKey of [2-(4-ethylpiperazin-1-yl)-1,3-benzothiazol-6-yl] 3-nitrobenzoate?
The InChIKey is FUCXMWAZODMTFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O4S/c1-2-22-8-10-23(11-9-22)20-21-17-7-6-16(13-18(17)29-20)28-19(25)14-4-3-5-15(12-14)24(26)27/h3-7,12-13H,2,8-11H2,1H3.
What are the key properties of [2-(4-ethylpiperazin-1-yl)-1,3-benzothiazol-6-yl] 3-nitrobenzoate?
[2-(4-ethylpiperazin-1-yl)-1,3-benzothiazol-6-yl] 3-nitrobenzoate has a molecular weight of 412.47 g/mol, XLogP of 3.57, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-ethylpiperazin-1-yl)-1,3-benzothiazol-6-yl] 3-nitrobenzoate is sourced from PubChem (CID 8610991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).