[4-(6-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-(3-nitrophenyl)methanone

C20H20N4O4S — CID 7292567

IUPAC[4-(6-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-(3-nitrophenyl)methanone
SMILESCCOc1ccc2nc(N3CCN(C(=O)c4cccc([N+](=O)[O-])c4)CC3)sc2c1
InChIInChI=1S/C20H20N4O4S/c1-2-28-16-6-7-17-18(13-16)29-20(21-17)23-10-8-22(9-11-23)19(25)14-4-3-5-15(12-14)24(26)27/h3-7,12-13H,2,8-11H2,1H3
InChIKeyYBSUFUJQTLPRPG-UHFFFAOYSA-N
MW412.47 g/mol
LogP3.57
Rot. Bonds5

About [4-(6-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-(3-nitrophenyl)methanone

[4-(6-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-(3-nitrophenyl)methanone (PubChem CID 7292567) has the molecular formula C20H20N4O4S and a molecular weight of 412.47 g/mol. Its IUPAC name is [4-(6-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-(3-nitrophenyl)methanone.

Molecular Properties

Compound Name[4-(6-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-(3-nitrophenyl)methanone
PubChem CID7292567
Molecular FormulaC20H20N4O4S
Molecular Weight412.47 g/mol
Exact Mass412.12
IUPAC Name[4-(6-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-(3-nitrophenyl)methanone
SMILESCCOc1ccc2nc(N3CCN(C(=O)c4cccc([N+](=O)[O-])c4)CC3)sc2c1
InChIInChI=1S/C20H20N4O4S/c1-2-28-16-6-7-17-18(13-16)29-20(21-17)23-10-8-22(9-11-23)19(25)14-4-3-5-15(12-14)24(26)27/h3-7,12-13H,2,8-11H2,1H3
InChIKeyYBSUFUJQTLPRPG-UHFFFAOYSA-N
XLogP3.57
TPSA88.81 Ų
H-Bond Donors
H-Bond Acceptors7
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 ≤ 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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Related Compounds

(4-methoxyphenyl)-[4-(6-nitro-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 7539186
[2-(4-ethylpiperazin-1-yl)-1,3-benzothiazol-6-yl] 3-nitrobenzoate
CID 8610991
[4-(6-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-(5,6,7,8-tetrahydronaphthalen-2-yl)methanone
CID 7292571
4-[4-(6-ethoxy-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-N,N-diethylbenzenesulfonamide
CID 41115169
[4-(6-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-(3-methoxynaphthalen-2-yl)methanone
CID 41115241
(4-ethylsulfanylphenyl)-[4-(6-nitro-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 18577048
2-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-6-nitro-1,3-benzothiazole
CID 56575912
(3,5-dinitrophenyl)-[4-(4-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 41116025
1-[4-(6-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-phenylsulfanylethanone
CID 7539057
N-cyclohexyl-4-[4-(6-ethoxy-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-N-methylbenzenesulfonamide
CID 43981690
(3,4-dimethoxyphenyl)-[4-(6-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 7538977
(3,5-dimethoxyphenyl)-[4-(6-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 7538973

Frequently Asked Questions

What is the IUPAC name of [4-(6-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-(3-nitrophenyl)methanone?
The IUPAC name of [4-(6-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-(3-nitrophenyl)methanone (CID 7292567) is [4-(6-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-(3-nitrophenyl)methanone.
What is the SMILES notation for [4-(6-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-(3-nitrophenyl)methanone?
The canonical SMILES for [4-(6-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-(3-nitrophenyl)methanone is CCOc1ccc2nc(N3CCN(C(=O)c4cccc([N+](=O)[O-])c4)CC3)sc2c1.
What is the InChIKey of [4-(6-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-(3-nitrophenyl)methanone?
The InChIKey is YBSUFUJQTLPRPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O4S/c1-2-28-16-6-7-17-18(13-16)29-20(21-17)23-10-8-22(9-11-23)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 [4-(6-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-(3-nitrophenyl)methanone?
[4-(6-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-(3-nitrophenyl)methanone has a molecular weight of 412.47 g/mol, XLogP of 3.57, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(6-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-(3-nitrophenyl)methanone is sourced from PubChem (CID 7292567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).