1-[1'-[(E)-3-(4-chlorophenyl)prop-2-enyl]spiro[7H-pyrrolo[3,2-e][1,3]benzothiazole-8,4'-piperidine]-6-yl]-3-(2-chloro-4-pyridinyl)propan-1-one

C30H28Cl2N4OS — CID 157054465

About 1-[1'-[(E)-3-(4-chlorophenyl)prop-2-enyl]spiro[7H-pyrrolo[3,2-e][1,3]benzothiazole-8,4'-piperidine]-6-yl]-3-(2-chloro-4-pyridinyl)propan-1-one

1-[1'-[(E)-3-(4-chlorophenyl)prop-2-enyl]spiro[7H-pyrrolo[3,2-e][1,3]benzothiazole-8,4'-piperidine]-6-yl]-3-(2-chloro-4-pyridinyl)propan-1-one (PubChem CID 157054465) has the molecular formula C30H28Cl2N4OS and a molecular weight of 563.55 g/mol. Its IUPAC name is 1-[1'-[(E)-3-(4-chlorophenyl)prop-2-enyl]spiro[7H-pyrrolo[3,2-e][1,3]benzothiazole-8,4'-piperidine]-6-yl]-3-(2-chloro-4-pyridinyl)propan-1-one.

Molecular Properties

• Compound Name: 1-[1'-[(E)-3-(4-chlorophenyl)prop-2-enyl]spiro[7H-pyrrolo[3,2-e][1,3]benzothiazole-8,4'-piperidine]-6-yl]-3-(2-chloro-4-pyridinyl)propan-1-one
• PubChem CID: 157054465
• Molecular Formula: C30H28Cl2N4OS
• Molecular Weight: 563.55 g/mol
• Exact Mass: 562.14
• IUPAC Name: 1-[1'-[(E)-3-(4-chlorophenyl)prop-2-enyl]spiro[7H-pyrrolo[3,2-e][1,3]benzothiazole-8,4'-piperidine]-6-yl]-3-(2-chloro-4-pyridinyl)propan-1-one
• SMILES: O=C(CCc1ccnc(Cl)c1)N1CC2(CCN(C/C=C/c3ccc(Cl)cc3)CC2)c2c1ccc1scnc21
• InChI: InChI=1S/C30H28Cl2N4OS/c31-23-6-3-21(4-7-23)2-1-15-35-16-12-30(13-17-35)19-36(24-8-9-25-29(28(24)30)34-20-38-25)27(37)10-5-22-11-14-33-26(32)18-22/h1-4,6-9,11,14,18,20H,5,10,12-13,15-17,19H2/b2-1+
• InChIKey: AAOYLHXPKHEELB-OWOJBTEDSA-N
• XLogP: 7.02
• TPSA: 49.33 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.55
LogP ≤ 5	7.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[1'-[(E)-3-(4-chlorophenyl)prop-2-enyl]spiro[7H-pyrrolo[3,2-e][1,3]benzothiazole-8,4'-piperidine]-6-yl]-3-(2-chloro-4-pyridinyl)propan-1-one?

The IUPAC name of 1-[1'-[(E)-3-(4-chlorophenyl)prop-2-enyl]spiro[7H-pyrrolo[3,2-e][1,3]benzothiazole-8,4'-piperidine]-6-yl]-3-(2-chloro-4-pyridinyl)propan-1-one (CID 157054465) is 1-[1'-[(E)-3-(4-chlorophenyl)prop-2-enyl]spiro[7H-pyrrolo[3,2-e][1,3]benzothiazole-8,4'-piperidine]-6-yl]-3-(2-chloro-4-pyridinyl)propan-1-one.

What is the SMILES notation for 1-[1'-[(E)-3-(4-chlorophenyl)prop-2-enyl]spiro[7H-pyrrolo[3,2-e][1,3]benzothiazole-8,4'-piperidine]-6-yl]-3-(2-chloro-4-pyridinyl)propan-1-one?

The canonical SMILES for 1-[1'-[(E)-3-(4-chlorophenyl)prop-2-enyl]spiro[7H-pyrrolo[3,2-e][1,3]benzothiazole-8,4'-piperidine]-6-yl]-3-(2-chloro-4-pyridinyl)propan-1-one is O=C(CCc1ccnc(Cl)c1)N1CC2(CCN(C/C=C/c3ccc(Cl)cc3)CC2)c2c1ccc1scnc21.

What is the InChIKey of 1-[1'-[(E)-3-(4-chlorophenyl)prop-2-enyl]spiro[7H-pyrrolo[3,2-e][1,3]benzothiazole-8,4'-piperidine]-6-yl]-3-(2-chloro-4-pyridinyl)propan-1-one?

The InChIKey is AAOYLHXPKHEELB-OWOJBTEDSA-N. The full InChI is InChI=1S/C30H28Cl2N4OS/c31-23-6-3-21(4-7-23)2-1-15-35-16-12-30(13-17-35)19-36(24-8-9-25-29(28(24)30)34-20-38-25)27(37)10-5-22-11-14-33-26(32)18-22/h1-4,6-9,11,14,18,20H,5,10,12-13,15-17,19H2/b2-1+.

What are the key properties of 1-[1'-[(E)-3-(4-chlorophenyl)prop-2-enyl]spiro[7H-pyrrolo[3,2-e][1,3]benzothiazole-8,4'-piperidine]-6-yl]-3-(2-chloro-4-pyridinyl)propan-1-one?

1-[1'-[(E)-3-(4-chlorophenyl)prop-2-enyl]spiro[7H-pyrrolo[3,2-e][1,3]benzothiazole-8,4'-piperidine]-6-yl]-3-(2-chloro-4-pyridinyl)propan-1-one has a molecular weight of 563.55 g/mol, XLogP of 7.02, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1'-[(E)-3-(4-chlorophenyl)prop-2-enyl]spiro[7H-pyrrolo[3,2-e][1,3]benzothiazole-8,4'-piperidine]-6-yl]-3-(2-chloro-4-pyridinyl)propan-1-one is sourced from PubChem (CID 157054465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).