3-chloro-N-[4-[2-[[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenoxy]methyl]-3-methylbenzimidazol-5-yl]oxyphenyl]benzamide

C32H25ClN4O5S — CID 91081582

About 3-chloro-N-[4-[2-[[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenoxy]methyl]-3-methylbenzimidazol-5-yl]oxyphenyl]benzamide

3-chloro-N-[4-[2-[[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenoxy]methyl]-3-methylbenzimidazol-5-yl]oxyphenyl]benzamide (PubChem CID 91081582) has the molecular formula C32H25ClN4O5S and a molecular weight of 613.10 g/mol. Its IUPAC name is 3-chloro-N-[4-[2-[[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenoxy]methyl]-3-methylbenzimidazol-5-yl]oxyphenyl]benzamide.

Molecular Properties

• Compound Name: 3-chloro-N-[4-[2-[[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenoxy]methyl]-3-methylbenzimidazol-5-yl]oxyphenyl]benzamide
• PubChem CID: 91081582
• Molecular Formula: C32H25ClN4O5S
• Molecular Weight: 613.10 g/mol
• Exact Mass: 612.12
• IUPAC Name: 3-chloro-N-[4-[2-[[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenoxy]methyl]-3-methylbenzimidazol-5-yl]oxyphenyl]benzamide
• SMILES: Cn1c(COc2ccc(Cc3sc(=O)[nH]c3O)cc2)nc2ccc(Oc3ccc(NC(=O)c4cccc(Cl)c4)cc3)cc21
• InChI: InChI=1S/C32H25ClN4O5S/c1-37-27-17-25(42-24-11-7-22(8-12-24)34-30(38)20-3-2-4-21(33)16-20)13-14-26(27)35-29(37)18-41-23-9-5-19(6-10-23)15-28-31(39)36-32(40)43-28/h2-14,16-17,39H,15,18H2,1H3,(H,34,38)(H,36,40)
• InChIKey: ZUXJWZLVKCWYGI-UHFFFAOYSA-N
• XLogP: 6.90
• TPSA: 118.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.10
LogP ≤ 5	6.90
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[4-[2-[[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenoxy]methyl]-3-methylbenzimidazol-5-yl]oxyphenyl]benzamide?

The IUPAC name of 3-chloro-N-[4-[2-[[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenoxy]methyl]-3-methylbenzimidazol-5-yl]oxyphenyl]benzamide (CID 91081582) is 3-chloro-N-[4-[2-[[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenoxy]methyl]-3-methylbenzimidazol-5-yl]oxyphenyl]benzamide.

What is the SMILES notation for 3-chloro-N-[4-[2-[[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenoxy]methyl]-3-methylbenzimidazol-5-yl]oxyphenyl]benzamide?

The canonical SMILES for 3-chloro-N-[4-[2-[[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenoxy]methyl]-3-methylbenzimidazol-5-yl]oxyphenyl]benzamide is Cn1c(COc2ccc(Cc3sc(=O)[nH]c3O)cc2)nc2ccc(Oc3ccc(NC(=O)c4cccc(Cl)c4)cc3)cc21.

What is the InChIKey of 3-chloro-N-[4-[2-[[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenoxy]methyl]-3-methylbenzimidazol-5-yl]oxyphenyl]benzamide?

The InChIKey is ZUXJWZLVKCWYGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H25ClN4O5S/c1-37-27-17-25(42-24-11-7-22(8-12-24)34-30(38)20-3-2-4-21(33)16-20)13-14-26(27)35-29(37)18-41-23-9-5-19(6-10-23)15-28-31(39)36-32(40)43-28/h2-14,16-17,39H,15,18H2,1H3,(H,34,38)(H,36,40).

What are the key properties of 3-chloro-N-[4-[2-[[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenoxy]methyl]-3-methylbenzimidazol-5-yl]oxyphenyl]benzamide?

3-chloro-N-[4-[2-[[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenoxy]methyl]-3-methylbenzimidazol-5-yl]oxyphenyl]benzamide has a molecular weight of 613.10 g/mol, XLogP of 6.90, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-N-[4-[2-[[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenoxy]methyl]-3-methylbenzimidazol-5-yl]oxyphenyl]benzamide is sourced from PubChem (CID 91081582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).