3-(4-chlorophenyl)sulfanyl-1-[4-(6-nitro-1,3-benzothiazol-2-yl)piperazin-1-yl]propan-1-one

C20H19ClN4O3S2 — CID 41115804

IUPAC3-(4-chlorophenyl)sulfanyl-1-[4-(6-nitro-1,3-benzothiazol-2-yl)piperazin-1-yl]propan-1-one
SMILESO=C(CCSc1ccc(Cl)cc1)N1CCN(c2nc3ccc([N+](=O)[O-])cc3s2)CC1
InChIInChI=1S/C20H19ClN4O3S2/c21-14-1-4-16(5-2-14)29-12-7-19(26)23-8-10-24(11-9-23)20-22-17-6-3-15(25(27)28)13-18(17)30-20/h1-6,13H,7-12H2
InChIKeyNFRQAKPSPPYNDQ-UHFFFAOYSA-N
MW462.98 g/mol
LogP4.69
Rot. Bonds6

About 3-(4-chlorophenyl)sulfanyl-1-[4-(6-nitro-1,3-benzothiazol-2-yl)piperazin-1-yl]propan-1-one

3-(4-chlorophenyl)sulfanyl-1-[4-(6-nitro-1,3-benzothiazol-2-yl)piperazin-1-yl]propan-1-one (PubChem CID 41115804) has the molecular formula C20H19ClN4O3S2 and a molecular weight of 462.98 g/mol. Its IUPAC name is 3-(4-chlorophenyl)sulfanyl-1-[4-(6-nitro-1,3-benzothiazol-2-yl)piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(4-chlorophenyl)sulfanyl-1-[4-(6-nitro-1,3-benzothiazol-2-yl)piperazin-1-yl]propan-1-one
PubChem CID41115804
Molecular FormulaC20H19ClN4O3S2
Molecular Weight462.98 g/mol
Exact Mass462.06
IUPAC Name3-(4-chlorophenyl)sulfanyl-1-[4-(6-nitro-1,3-benzothiazol-2-yl)piperazin-1-yl]propan-1-one
SMILESO=C(CCSc1ccc(Cl)cc1)N1CCN(c2nc3ccc([N+](=O)[O-])cc3s2)CC1
InChIInChI=1S/C20H19ClN4O3S2/c21-14-1-4-16(5-2-14)29-12-7-19(26)23-8-10-24(11-9-23)20-22-17-6-3-15(25(27)28)13-18(17)30-20/h1-6,13H,7-12H2
InChIKeyNFRQAKPSPPYNDQ-UHFFFAOYSA-N
XLogP4.69
TPSA79.58 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.98
LogP ≤ 54.69
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

2-(4-chlorophenyl)sulfonyl-1-[4-(6-nitro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone
CID 41115802
1-[4-(6-bromo-1,3-benzothiazol-2-yl)piperazin-1-yl]-4-(4-chlorophenyl)sulfanylbutan-1-one
CID 41272486
2-(4-methylsulfanylphenyl)-1-[4-(6-nitro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone
CID 41126496
(4-ethylsulfanylphenyl)-[4-(6-nitro-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 18577048
4-(4-chlorophenyl)sulfanyl-1-[4-(6-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]butan-1-one
CID 41272482
1-[4-(6-bromo-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-chlorophenyl)sulfanylethanone
CID 41115671
2-cyclohexyl-1-[4-(6-nitro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone
CID 56574082
2-(4-chlorophenyl)sulfanyl-1-[4-(6-methylsulfonyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone
CID 25320478
3-(4-fluorophenyl)sulfanyl-1-[4-(6-methylsulfonyl-1,3-benzothiazol-2-yl)piperazin-1-yl]propan-1-one
CID 25320465
3-(4-methylphenyl)sulfonyl-1-[4-(6-nitro-1,3-benzothiazol-2-yl)piperazin-1-yl]propan-1-one
CID 41115798
2-(4-chlorophenyl)sulfanyl-1-[4-(6-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone
CID 41115100
1-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-methylphenyl)sulfanylethanone
CID 7539109

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)sulfanyl-1-[4-(6-nitro-1,3-benzothiazol-2-yl)piperazin-1-yl]propan-1-one?
The IUPAC name of 3-(4-chlorophenyl)sulfanyl-1-[4-(6-nitro-1,3-benzothiazol-2-yl)piperazin-1-yl]propan-1-one (CID 41115804) is 3-(4-chlorophenyl)sulfanyl-1-[4-(6-nitro-1,3-benzothiazol-2-yl)piperazin-1-yl]propan-1-one.
What is the SMILES notation for 3-(4-chlorophenyl)sulfanyl-1-[4-(6-nitro-1,3-benzothiazol-2-yl)piperazin-1-yl]propan-1-one?
The canonical SMILES for 3-(4-chlorophenyl)sulfanyl-1-[4-(6-nitro-1,3-benzothiazol-2-yl)piperazin-1-yl]propan-1-one is O=C(CCSc1ccc(Cl)cc1)N1CCN(c2nc3ccc([N+](=O)[O-])cc3s2)CC1.
What is the InChIKey of 3-(4-chlorophenyl)sulfanyl-1-[4-(6-nitro-1,3-benzothiazol-2-yl)piperazin-1-yl]propan-1-one?
The InChIKey is NFRQAKPSPPYNDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN4O3S2/c21-14-1-4-16(5-2-14)29-12-7-19(26)23-8-10-24(11-9-23)20-22-17-6-3-15(25(27)28)13-18(17)30-20/h1-6,13H,7-12H2.
What are the key properties of 3-(4-chlorophenyl)sulfanyl-1-[4-(6-nitro-1,3-benzothiazol-2-yl)piperazin-1-yl]propan-1-one?
3-(4-chlorophenyl)sulfanyl-1-[4-(6-nitro-1,3-benzothiazol-2-yl)piperazin-1-yl]propan-1-one has a molecular weight of 462.98 g/mol, XLogP of 4.69, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)sulfanyl-1-[4-(6-nitro-1,3-benzothiazol-2-yl)piperazin-1-yl]propan-1-one is sourced from PubChem (CID 41115804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).