(4-ethylsulfanylphenyl)-[4-(6-nitro-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone

C20H20N4O3S2 — CID 18577048

IUPAC(4-ethylsulfanylphenyl)-[4-(6-nitro-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
SMILESCCSc1ccc(C(=O)N2CCN(c3nc4ccc([N+](=O)[O-])cc4s3)CC2)cc1
InChIInChI=1S/C20H20N4O3S2/c1-2-28-16-6-3-14(4-7-16)19(25)22-9-11-23(12-10-22)20-21-17-8-5-15(24(26)27)13-18(17)29-20/h3-8,13H,2,9-12H2,1H3
InChIKeyQACMYJUKNCGXIT-UHFFFAOYSA-N
MW428.54 g/mol
LogP4.28
Rot. Bonds5

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

(4-ethylsulfanylphenyl)-[4-(6-nitro-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone (PubChem CID 18577048) has the molecular formula C20H20N4O3S2 and a molecular weight of 428.54 g/mol. Its IUPAC name is (4-ethylsulfanylphenyl)-[4-(6-nitro-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(4-ethylsulfanylphenyl)-[4-(6-nitro-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
PubChem CID18577048
Molecular FormulaC20H20N4O3S2
Molecular Weight428.54 g/mol
Exact Mass428.10
IUPAC Name(4-ethylsulfanylphenyl)-[4-(6-nitro-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
SMILESCCSc1ccc(C(=O)N2CCN(c3nc4ccc([N+](=O)[O-])cc4s3)CC2)cc1
InChIInChI=1S/C20H20N4O3S2/c1-2-28-16-6-3-14(4-7-16)19(25)22-9-11-23(12-10-22)20-21-17-8-5-15(24(26)27)13-18(17)29-20/h3-8,13H,2,9-12H2,1H3
InChIKeyQACMYJUKNCGXIT-UHFFFAOYSA-N
XLogP4.28
TPSA79.58 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.54
LogP ≤ 54.28
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-ethylsulfanylphenyl)-[4-(6-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 7579353
[4-(6-bromo-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-ethylsulfanylphenyl)methanone
CID 41044530
(4-methoxyphenyl)-[4-(6-nitro-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 7539186
3-(4-chlorophenyl)sulfanyl-1-[4-(6-nitro-1,3-benzothiazol-2-yl)piperazin-1-yl]propan-1-one
CID 41115804
[4-(azepan-1-ylsulfonyl)phenyl]-[4-(6-nitro-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 43981770
[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-[4-(6-nitro-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 43981778
2-(4-methylsulfanylphenyl)-1-[4-(6-nitro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone
CID 41126496
[4-(6-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-(3-nitrophenyl)methanone
CID 7292567
(2-iodophenyl)-[4-(6-nitro-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 41115763
[4-(6-nitro-1,3-benzothiazol-2-yl)piperazin-1-yl]-(5-nitrofuran-2-yl)methanone
CID 41115711
[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-[4-(6-nitro-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 43981775
2-cyclohexyl-1-[4-(6-nitro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone
CID 56574082

Frequently Asked Questions

What is the IUPAC name of (4-ethylsulfanylphenyl)-[4-(6-nitro-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone?
The IUPAC name of (4-ethylsulfanylphenyl)-[4-(6-nitro-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone (CID 18577048) is (4-ethylsulfanylphenyl)-[4-(6-nitro-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone.
What is the SMILES notation for (4-ethylsulfanylphenyl)-[4-(6-nitro-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone?
The canonical SMILES for (4-ethylsulfanylphenyl)-[4-(6-nitro-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone is CCSc1ccc(C(=O)N2CCN(c3nc4ccc([N+](=O)[O-])cc4s3)CC2)cc1.
What is the InChIKey of (4-ethylsulfanylphenyl)-[4-(6-nitro-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone?
The InChIKey is QACMYJUKNCGXIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O3S2/c1-2-28-16-6-3-14(4-7-16)19(25)22-9-11-23(12-10-22)20-21-17-8-5-15(24(26)27)13-18(17)29-20/h3-8,13H,2,9-12H2,1H3.
What are the key properties of (4-ethylsulfanylphenyl)-[4-(6-nitro-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone?
(4-ethylsulfanylphenyl)-[4-(6-nitro-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone has a molecular weight of 428.54 g/mol, XLogP of 4.28, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethylsulfanylphenyl)-[4-(6-nitro-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone is sourced from PubChem (CID 18577048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).