3-[4-[4-(2-nitrophenyl)-1,3-thiazol-2-yl]piperidine-1-carbonyl]pyrimido[2,1-b][1,3]benzothiazol-4-one

C25H19N5O4S2 — CID 3677901

About 3-[4-[4-(2-nitrophenyl)-1,3-thiazol-2-yl]piperidine-1-carbonyl]pyrimido[2,1-b][1,3]benzothiazol-4-one

3-[4-[4-(2-nitrophenyl)-1,3-thiazol-2-yl]piperidine-1-carbonyl]pyrimido[2,1-b][1,3]benzothiazol-4-one (PubChem CID 3677901) has the molecular formula C25H19N5O4S2 and a molecular weight of 517.59 g/mol. Its IUPAC name is 3-[4-[4-(2-nitrophenyl)-1,3-thiazol-2-yl]piperidine-1-carbonyl]pyrimido[2,1-b][1,3]benzothiazol-4-one.

Molecular Properties

• Compound Name: 3-[4-[4-(2-nitrophenyl)-1,3-thiazol-2-yl]piperidine-1-carbonyl]pyrimido[2,1-b][1,3]benzothiazol-4-one
• PubChem CID: 3677901
• Molecular Formula: C25H19N5O4S2
• Molecular Weight: 517.59 g/mol
• Exact Mass: 517.09
• IUPAC Name: 3-[4-[4-(2-nitrophenyl)-1,3-thiazol-2-yl]piperidine-1-carbonyl]pyrimido[2,1-b][1,3]benzothiazol-4-one
• SMILES: O=C(c1cnc2sc3ccccc3n2c1=O)N1CCC(c2nc(-c3ccccc3[N+](=O)[O-])cs2)CC1
• InChI: InChI=1S/C25H19N5O4S2/c31-23(17-13-26-25-29(24(17)32)20-7-3-4-8-21(20)36-25)28-11-9-15(10-12-28)22-27-18(14-35-22)16-5-1-2-6-19(16)30(33)34/h1-8,13-15H,9-12H2
• InChIKey: RLDODWGREHCCKU-UHFFFAOYSA-N
• XLogP: 4.96
• TPSA: 110.71 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.59
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-(2-nitrophenyl)-1,3-thiazol-2-yl]piperidine-1-carbonyl]pyrimido[2,1-b][1,3]benzothiazol-4-one?

The IUPAC name of 3-[4-[4-(2-nitrophenyl)-1,3-thiazol-2-yl]piperidine-1-carbonyl]pyrimido[2,1-b][1,3]benzothiazol-4-one (CID 3677901) is 3-[4-[4-(2-nitrophenyl)-1,3-thiazol-2-yl]piperidine-1-carbonyl]pyrimido[2,1-b][1,3]benzothiazol-4-one.

What is the SMILES notation for 3-[4-[4-(2-nitrophenyl)-1,3-thiazol-2-yl]piperidine-1-carbonyl]pyrimido[2,1-b][1,3]benzothiazol-4-one?

The canonical SMILES for 3-[4-[4-(2-nitrophenyl)-1,3-thiazol-2-yl]piperidine-1-carbonyl]pyrimido[2,1-b][1,3]benzothiazol-4-one is O=C(c1cnc2sc3ccccc3n2c1=O)N1CCC(c2nc(-c3ccccc3[N+](=O)[O-])cs2)CC1.

What is the InChIKey of 3-[4-[4-(2-nitrophenyl)-1,3-thiazol-2-yl]piperidine-1-carbonyl]pyrimido[2,1-b][1,3]benzothiazol-4-one?

The InChIKey is RLDODWGREHCCKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19N5O4S2/c31-23(17-13-26-25-29(24(17)32)20-7-3-4-8-21(20)36-25)28-11-9-15(10-12-28)22-27-18(14-35-22)16-5-1-2-6-19(16)30(33)34/h1-8,13-15H,9-12H2.

What are the key properties of 3-[4-[4-(2-nitrophenyl)-1,3-thiazol-2-yl]piperidine-1-carbonyl]pyrimido[2,1-b][1,3]benzothiazol-4-one?

3-[4-[4-(2-nitrophenyl)-1,3-thiazol-2-yl]piperidine-1-carbonyl]pyrimido[2,1-b][1,3]benzothiazol-4-one has a molecular weight of 517.59 g/mol, XLogP of 4.96, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[4-(2-nitrophenyl)-1,3-thiazol-2-yl]piperidine-1-carbonyl]pyrimido[2,1-b][1,3]benzothiazol-4-one is sourced from PubChem (CID 3677901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).