2-(4-nitrophenyl)-4-phenyl-2H-pyrimido[2,1-b][1,3]benzothiazole

C22H15N3O2S — CID 141057604

IUPAC2-(4-nitrophenyl)-4-phenyl-2H-pyrimido[2,1-b][1,3]benzothiazole
SMILESO=[N+]([O-])c1ccc(C2C=C(c3ccccc3)N3C(=N2)Sc2ccccc23)cc1
InChIInChI=1S/C22H15N3O2S/c26-25(27)17-12-10-15(11-13-17)18-14-20(16-6-2-1-3-7-16)24-19-8-4-5-9-21(19)28-22(24)23-18/h1-14,18H
InChIKeyURXJDGXJEDOKTB-UHFFFAOYSA-N
MW385.45 g/mol
LogP5.66
Rot. Bonds3

About 2-(4-nitrophenyl)-4-phenyl-2H-pyrimido[2,1-b][1,3]benzothiazole

2-(4-nitrophenyl)-4-phenyl-2H-pyrimido[2,1-b][1,3]benzothiazole (PubChem CID 141057604) has the molecular formula C22H15N3O2S and a molecular weight of 385.45 g/mol. Its IUPAC name is 2-(4-nitrophenyl)-4-phenyl-2H-pyrimido[2,1-b][1,3]benzothiazole.

Molecular Properties

Compound Name2-(4-nitrophenyl)-4-phenyl-2H-pyrimido[2,1-b][1,3]benzothiazole
PubChem CID141057604
Molecular FormulaC22H15N3O2S
Molecular Weight385.45 g/mol
Exact Mass385.09
IUPAC Name2-(4-nitrophenyl)-4-phenyl-2H-pyrimido[2,1-b][1,3]benzothiazole
SMILESO=[N+]([O-])c1ccc(C2C=C(c3ccccc3)N3C(=N2)Sc2ccccc23)cc1
InChIInChI=1S/C22H15N3O2S/c26-25(27)17-12-10-15(11-13-17)18-14-20(16-6-2-1-3-7-16)24-19-8-4-5-9-21(19)28-22(24)23-18/h1-14,18H
InChIKeyURXJDGXJEDOKTB-UHFFFAOYSA-N
XLogP5.66
TPSA58.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.45
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 2-(4-nitrophenyl)-4-phenyl-2H-pyrimido[2,1-b][1,3]benzothiazole?
The IUPAC name of 2-(4-nitrophenyl)-4-phenyl-2H-pyrimido[2,1-b][1,3]benzothiazole (CID 141057604) is 2-(4-nitrophenyl)-4-phenyl-2H-pyrimido[2,1-b][1,3]benzothiazole.
What is the SMILES notation for 2-(4-nitrophenyl)-4-phenyl-2H-pyrimido[2,1-b][1,3]benzothiazole?
The canonical SMILES for 2-(4-nitrophenyl)-4-phenyl-2H-pyrimido[2,1-b][1,3]benzothiazole is O=[N+]([O-])c1ccc(C2C=C(c3ccccc3)N3C(=N2)Sc2ccccc23)cc1.
What is the InChIKey of 2-(4-nitrophenyl)-4-phenyl-2H-pyrimido[2,1-b][1,3]benzothiazole?
The InChIKey is URXJDGXJEDOKTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15N3O2S/c26-25(27)17-12-10-15(11-13-17)18-14-20(16-6-2-1-3-7-16)24-19-8-4-5-9-21(19)28-22(24)23-18/h1-14,18H.
What are the key properties of 2-(4-nitrophenyl)-4-phenyl-2H-pyrimido[2,1-b][1,3]benzothiazole?
2-(4-nitrophenyl)-4-phenyl-2H-pyrimido[2,1-b][1,3]benzothiazole has a molecular weight of 385.45 g/mol, XLogP of 5.66, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-nitrophenyl)-4-phenyl-2H-pyrimido[2,1-b][1,3]benzothiazole is sourced from PubChem (CID 141057604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).