3-[(4R,5R)-5-[1-(1,3-benzothiazol-2-yl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-fluorophenyl)propanamide

C28H23FN6OS2 — CID 100695803

About 3-[(4R,5R)-5-[1-(1,3-benzothiazol-2-yl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-fluorophenyl)propanamide

3-[(4R,5R)-5-[1-(1,3-benzothiazol-2-yl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-fluorophenyl)propanamide (PubChem CID 100695803) has the molecular formula C28H23FN6OS2 and a molecular weight of 542.67 g/mol. Its IUPAC name is 3-[(4R,5R)-5-[1-(1,3-benzothiazol-2-yl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-fluorophenyl)propanamide.

Molecular Properties

• Compound Name: 3-[(4R,5R)-5-[1-(1,3-benzothiazol-2-yl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-fluorophenyl)propanamide
• PubChem CID: 100695803
• Molecular Formula: C28H23FN6OS2
• Molecular Weight: 542.67 g/mol
• Exact Mass: 542.14
• IUPAC Name: 3-[(4R,5R)-5-[1-(1,3-benzothiazol-2-yl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-fluorophenyl)propanamide
• SMILES: O=C(CCN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1cccn1-c1nc2ccccc2s1)Nc1ccccc1F
• InChI: InChI=1S/C28H23FN6OS2/c29-18-8-1-2-9-19(18)31-24(36)14-17-35-26(25(33-27(35)37)21-11-5-6-15-30-21)22-12-7-16-34(22)28-32-20-10-3-4-13-23(20)38-28/h1-13,15-16,25-26H,14,17H2,(H,31,36)(H,33,37)/t25-,26-/m0/s1
• InChIKey: WRHHBKZAQVCPGB-UIOOFZCWSA-N
• XLogP: 5.62
• TPSA: 75.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.67
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(4R,5R)-5-[1-(1,3-benzothiazol-2-yl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-fluorophenyl)propanamide?

The IUPAC name of 3-[(4R,5R)-5-[1-(1,3-benzothiazol-2-yl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-fluorophenyl)propanamide (CID 100695803) is 3-[(4R,5R)-5-[1-(1,3-benzothiazol-2-yl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-fluorophenyl)propanamide.

What is the SMILES notation for 3-[(4R,5R)-5-[1-(1,3-benzothiazol-2-yl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-fluorophenyl)propanamide?

The canonical SMILES for 3-[(4R,5R)-5-[1-(1,3-benzothiazol-2-yl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-fluorophenyl)propanamide is O=C(CCN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1cccn1-c1nc2ccccc2s1)Nc1ccccc1F.

What is the InChIKey of 3-[(4R,5R)-5-[1-(1,3-benzothiazol-2-yl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-fluorophenyl)propanamide?

The InChIKey is WRHHBKZAQVCPGB-UIOOFZCWSA-N. The full InChI is InChI=1S/C28H23FN6OS2/c29-18-8-1-2-9-19(18)31-24(36)14-17-35-26(25(33-27(35)37)21-11-5-6-15-30-21)22-12-7-16-34(22)28-32-20-10-3-4-13-23(20)38-28/h1-13,15-16,25-26H,14,17H2,(H,31,36)(H,33,37)/t25-,26-/m0/s1.

What are the key properties of 3-[(4R,5R)-5-[1-(1,3-benzothiazol-2-yl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-fluorophenyl)propanamide?

3-[(4R,5R)-5-[1-(1,3-benzothiazol-2-yl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-fluorophenyl)propanamide has a molecular weight of 542.67 g/mol, XLogP of 5.62, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(4R,5R)-5-[1-(1,3-benzothiazol-2-yl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-fluorophenyl)propanamide is sourced from PubChem (CID 100695803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).