N-[[2-(3-iodophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-propan-2-yloxybenzamide

C24H20IN3O3S — CID 43913624

About N-[[2-(3-iodophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-propan-2-yloxybenzamide

N-[[2-(3-iodophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-propan-2-yloxybenzamide (PubChem CID 43913624) has the molecular formula C24H20IN3O3S and a molecular weight of 557.41 g/mol. Its IUPAC name is N-[[2-(3-iodophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-propan-2-yloxybenzamide.

Molecular Properties

• Compound Name: N-[[2-(3-iodophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-propan-2-yloxybenzamide
• PubChem CID: 43913624
• Molecular Formula: C24H20IN3O3S
• Molecular Weight: 557.41 g/mol
• Exact Mass: 557.03
• IUPAC Name: N-[[2-(3-iodophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-propan-2-yloxybenzamide
• SMILES: CC(C)Oc1cccc(C(=O)NC(=S)Nc2ccc3oc(-c4cccc(I)c4)nc3c2)c1
• InChI: InChI=1S/C24H20IN3O3S/c1-14(2)30-19-8-4-5-15(12-19)22(29)28-24(32)26-18-9-10-21-20(13-18)27-23(31-21)16-6-3-7-17(25)11-16/h3-14H,1-2H3,(H2,26,28,29,32)
• InChIKey: UZDOGWAMJKVMMF-UHFFFAOYSA-N
• XLogP: 6.01
• TPSA: 76.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.41
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[2-(3-iodophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-propan-2-yloxybenzamide?

The IUPAC name of N-[[2-(3-iodophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-propan-2-yloxybenzamide (CID 43913624) is N-[[2-(3-iodophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-propan-2-yloxybenzamide.

What is the SMILES notation for N-[[2-(3-iodophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-propan-2-yloxybenzamide?

The canonical SMILES for N-[[2-(3-iodophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-propan-2-yloxybenzamide is CC(C)Oc1cccc(C(=O)NC(=S)Nc2ccc3oc(-c4cccc(I)c4)nc3c2)c1.

What is the InChIKey of N-[[2-(3-iodophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-propan-2-yloxybenzamide?

The InChIKey is UZDOGWAMJKVMMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20IN3O3S/c1-14(2)30-19-8-4-5-15(12-19)22(29)28-24(32)26-18-9-10-21-20(13-18)27-23(31-21)16-6-3-7-17(25)11-16/h3-14H,1-2H3,(H2,26,28,29,32).

What are the key properties of N-[[2-(3-iodophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-propan-2-yloxybenzamide?

N-[[2-(3-iodophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-propan-2-yloxybenzamide has a molecular weight of 557.41 g/mol, XLogP of 6.01, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[2-(3-iodophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-propan-2-yloxybenzamide is sourced from PubChem (CID 43913624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).