5-(4-nitrophenyl)sulfanyl-6-phenylimidazo[2,1-b][1,3]thiazole

C17H11N3O2S2 — CID 1104849

IUPAC5-(4-nitrophenyl)sulfanyl-6-phenylimidazo[2,1-b][1,3]thiazole
SMILESO=[N+]([O-])c1ccc(Sc2c(-c3ccccc3)nc3sccn23)cc1
InChIInChI=1S/C17H11N3O2S2/c21-20(22)13-6-8-14(9-7-13)24-16-15(12-4-2-1-3-5-12)18-17-19(16)10-11-23-17/h1-11H
InChIKeyCQJHTTXQQNZBPY-UHFFFAOYSA-N
MW353.43 g/mol
LogP5.12
Rot. Bonds4

About 5-(4-nitrophenyl)sulfanyl-6-phenylimidazo[2,1-b][1,3]thiazole

5-(4-nitrophenyl)sulfanyl-6-phenylimidazo[2,1-b][1,3]thiazole (PubChem CID 1104849) has the molecular formula C17H11N3O2S2 and a molecular weight of 353.43 g/mol. Its IUPAC name is 5-(4-nitrophenyl)sulfanyl-6-phenylimidazo[2,1-b][1,3]thiazole.

Molecular Properties

Compound Name5-(4-nitrophenyl)sulfanyl-6-phenylimidazo[2,1-b][1,3]thiazole
PubChem CID1104849
Molecular FormulaC17H11N3O2S2
Molecular Weight353.43 g/mol
Exact Mass353.03
IUPAC Name5-(4-nitrophenyl)sulfanyl-6-phenylimidazo[2,1-b][1,3]thiazole
SMILESO=[N+]([O-])c1ccc(Sc2c(-c3ccccc3)nc3sccn23)cc1
InChIInChI=1S/C17H11N3O2S2/c21-20(22)13-6-8-14(9-7-13)24-16-15(12-4-2-1-3-5-12)18-17-19(16)10-11-23-17/h1-11H
InChIKeyCQJHTTXQQNZBPY-UHFFFAOYSA-N
XLogP5.12
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.43
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 5-(4-nitrophenyl)sulfanyl-6-phenylimidazo[2,1-b][1,3]thiazole?
The IUPAC name of 5-(4-nitrophenyl)sulfanyl-6-phenylimidazo[2,1-b][1,3]thiazole (CID 1104849) is 5-(4-nitrophenyl)sulfanyl-6-phenylimidazo[2,1-b][1,3]thiazole.
What is the SMILES notation for 5-(4-nitrophenyl)sulfanyl-6-phenylimidazo[2,1-b][1,3]thiazole?
The canonical SMILES for 5-(4-nitrophenyl)sulfanyl-6-phenylimidazo[2,1-b][1,3]thiazole is O=[N+]([O-])c1ccc(Sc2c(-c3ccccc3)nc3sccn23)cc1.
What is the InChIKey of 5-(4-nitrophenyl)sulfanyl-6-phenylimidazo[2,1-b][1,3]thiazole?
The InChIKey is CQJHTTXQQNZBPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11N3O2S2/c21-20(22)13-6-8-14(9-7-13)24-16-15(12-4-2-1-3-5-12)18-17-19(16)10-11-23-17/h1-11H.
What are the key properties of 5-(4-nitrophenyl)sulfanyl-6-phenylimidazo[2,1-b][1,3]thiazole?
5-(4-nitrophenyl)sulfanyl-6-phenylimidazo[2,1-b][1,3]thiazole has a molecular weight of 353.43 g/mol, XLogP of 5.12, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-nitrophenyl)sulfanyl-6-phenylimidazo[2,1-b][1,3]thiazole is sourced from PubChem (CID 1104849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).