1-[(1S)-1-(1H-benzimidazol-2-yl)-2-[3-fluoro-4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]ethyl]-3-phenylthiourea

C25H22FN5O3S2 — CID 58746822

About 1-[(1S)-1-(1H-benzimidazol-2-yl)-2-[3-fluoro-4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]ethyl]-3-phenylthiourea

1-[(1S)-1-(1H-benzimidazol-2-yl)-2-[3-fluoro-4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]ethyl]-3-phenylthiourea (PubChem CID 58746822) has the molecular formula C25H22FN5O3S2 and a molecular weight of 523.62 g/mol. Its IUPAC name is 1-[(1S)-1-(1H-benzimidazol-2-yl)-2-[3-fluoro-4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]ethyl]-3-phenylthiourea.

Molecular Properties

• Compound Name: 1-[(1S)-1-(1H-benzimidazol-2-yl)-2-[3-fluoro-4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]ethyl]-3-phenylthiourea
• PubChem CID: 58746822
• Molecular Formula: C25H22FN5O3S2
• Molecular Weight: 523.62 g/mol
• Exact Mass: 523.11
• IUPAC Name: 1-[(1S)-1-(1H-benzimidazol-2-yl)-2-[3-fluoro-4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]ethyl]-3-phenylthiourea
• SMILES: O=C1CC(c2ccc(C[C@H](NC(=S)Nc3ccccc3)c3nc4ccccc4[nH]3)cc2F)S(=O)(=O)N1
• InChI: InChI=1S/C25H22FN5O3S2/c26-18-12-15(10-11-17(18)22-14-23(32)31-36(22,33)34)13-21(24-28-19-8-4-5-9-20(19)29-24)30-25(35)27-16-6-2-1-3-7-16/h1-12,21-22H,13-14H2,(H,28,29)(H,31,32)(H2,27,30,35)/t21-,22?/m0/s1
• InChIKey: MXHQQMBHCDECTB-HMTLIYDFSA-N
• XLogP: 3.86
• TPSA: 115.98 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.62
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(1H-benzimidazol-2-yl)-2-[3-fluoro-4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]ethyl]-3-phenylthiourea?

The IUPAC name of 1-[(1S)-1-(1H-benzimidazol-2-yl)-2-[3-fluoro-4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]ethyl]-3-phenylthiourea (CID 58746822) is 1-[(1S)-1-(1H-benzimidazol-2-yl)-2-[3-fluoro-4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]ethyl]-3-phenylthiourea.

What is the SMILES notation for 1-[(1S)-1-(1H-benzimidazol-2-yl)-2-[3-fluoro-4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]ethyl]-3-phenylthiourea?

The canonical SMILES for 1-[(1S)-1-(1H-benzimidazol-2-yl)-2-[3-fluoro-4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]ethyl]-3-phenylthiourea is O=C1CC(c2ccc(C[C@H](NC(=S)Nc3ccccc3)c3nc4ccccc4[nH]3)cc2F)S(=O)(=O)N1.

What is the InChIKey of 1-[(1S)-1-(1H-benzimidazol-2-yl)-2-[3-fluoro-4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]ethyl]-3-phenylthiourea?

The InChIKey is MXHQQMBHCDECTB-HMTLIYDFSA-N. The full InChI is InChI=1S/C25H22FN5O3S2/c26-18-12-15(10-11-17(18)22-14-23(32)31-36(22,33)34)13-21(24-28-19-8-4-5-9-20(19)29-24)30-25(35)27-16-6-2-1-3-7-16/h1-12,21-22H,13-14H2,(H,28,29)(H,31,32)(H2,27,30,35)/t21-,22?/m0/s1.

What are the key properties of 1-[(1S)-1-(1H-benzimidazol-2-yl)-2-[3-fluoro-4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]ethyl]-3-phenylthiourea?

1-[(1S)-1-(1H-benzimidazol-2-yl)-2-[3-fluoro-4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]ethyl]-3-phenylthiourea has a molecular weight of 523.62 g/mol, XLogP of 3.86, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1S)-1-(1H-benzimidazol-2-yl)-2-[3-fluoro-4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]ethyl]-3-phenylthiourea is sourced from PubChem (CID 58746822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).