1-benzyl-3-[7-[2-[[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenoxy]methyl]-3-methylbenzimidazol-5-yl]oxynaphthalen-1-yl]thiourea

C37H31N5O4S2 — CID 91220832

About 1-benzyl-3-[7-[2-[[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenoxy]methyl]-3-methylbenzimidazol-5-yl]oxynaphthalen-1-yl]thiourea

1-benzyl-3-[7-[2-[[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenoxy]methyl]-3-methylbenzimidazol-5-yl]oxynaphthalen-1-yl]thiourea (PubChem CID 91220832) has the molecular formula C37H31N5O4S2 and a molecular weight of 673.82 g/mol. Its IUPAC name is 1-benzyl-3-[7-[2-[[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenoxy]methyl]-3-methylbenzimidazol-5-yl]oxynaphthalen-1-yl]thiourea.

Molecular Properties

• Compound Name: 1-benzyl-3-[7-[2-[[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenoxy]methyl]-3-methylbenzimidazol-5-yl]oxynaphthalen-1-yl]thiourea
• PubChem CID: 91220832
• Molecular Formula: C37H31N5O4S2
• Molecular Weight: 673.82 g/mol
• Exact Mass: 673.18
• IUPAC Name: 1-benzyl-3-[7-[2-[[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenoxy]methyl]-3-methylbenzimidazol-5-yl]oxynaphthalen-1-yl]thiourea
• SMILES: Cn1c(COc2ccc(Cc3sc(=O)[nH]c3O)cc2)nc2ccc(Oc3ccc4cccc(NC(=S)NCc5ccccc5)c4c3)cc21
• InChI: InChI=1S/C37H31N5O4S2/c1-42-32-20-28(16-17-31(32)39-34(42)22-45-26-13-10-23(11-14-26)18-33-35(43)41-37(44)48-33)46-27-15-12-25-8-5-9-30(29(25)19-27)40-36(47)38-21-24-6-3-2-4-7-24/h2-17,19-20,43H,18,21-22H2,1H3,(H,41,44)(H2,38,40,47)
• InChIKey: VLLRDQKDDNTCJA-UHFFFAOYSA-N
• XLogP: 7.63
• TPSA: 113.43 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	673.82
LogP ≤ 5	7.63
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[7-[2-[[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenoxy]methyl]-3-methylbenzimidazol-5-yl]oxynaphthalen-1-yl]thiourea?

The IUPAC name of 1-benzyl-3-[7-[2-[[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenoxy]methyl]-3-methylbenzimidazol-5-yl]oxynaphthalen-1-yl]thiourea (CID 91220832) is 1-benzyl-3-[7-[2-[[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenoxy]methyl]-3-methylbenzimidazol-5-yl]oxynaphthalen-1-yl]thiourea.

What is the SMILES notation for 1-benzyl-3-[7-[2-[[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenoxy]methyl]-3-methylbenzimidazol-5-yl]oxynaphthalen-1-yl]thiourea?

The canonical SMILES for 1-benzyl-3-[7-[2-[[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenoxy]methyl]-3-methylbenzimidazol-5-yl]oxynaphthalen-1-yl]thiourea is Cn1c(COc2ccc(Cc3sc(=O)[nH]c3O)cc2)nc2ccc(Oc3ccc4cccc(NC(=S)NCc5ccccc5)c4c3)cc21.

What is the InChIKey of 1-benzyl-3-[7-[2-[[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenoxy]methyl]-3-methylbenzimidazol-5-yl]oxynaphthalen-1-yl]thiourea?

The InChIKey is VLLRDQKDDNTCJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H31N5O4S2/c1-42-32-20-28(16-17-31(32)39-34(42)22-45-26-13-10-23(11-14-26)18-33-35(43)41-37(44)48-33)46-27-15-12-25-8-5-9-30(29(25)19-27)40-36(47)38-21-24-6-3-2-4-7-24/h2-17,19-20,43H,18,21-22H2,1H3,(H,41,44)(H2,38,40,47).

What are the key properties of 1-benzyl-3-[7-[2-[[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenoxy]methyl]-3-methylbenzimidazol-5-yl]oxynaphthalen-1-yl]thiourea?

1-benzyl-3-[7-[2-[[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenoxy]methyl]-3-methylbenzimidazol-5-yl]oxynaphthalen-1-yl]thiourea has a molecular weight of 673.82 g/mol, XLogP of 7.63, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-benzyl-3-[7-[2-[[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenoxy]methyl]-3-methylbenzimidazol-5-yl]oxynaphthalen-1-yl]thiourea is sourced from PubChem (CID 91220832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).