[[5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)imidazol-2-yl]-(4-phenylphenyl)methoxy]carbonylcarbamic acid

C33H28Cl2N4O4S — CID 57372056

About [[5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)imidazol-2-yl]-(4-phenylphenyl)methoxy]carbonylcarbamic acid

[[5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)imidazol-2-yl]-(4-phenylphenyl)methoxy]carbonylcarbamic acid (PubChem CID 57372056) has the molecular formula C33H28Cl2N4O4S and a molecular weight of 647.58 g/mol. Its IUPAC name is [[5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)imidazol-2-yl]-(4-phenylphenyl)methoxy]carbonylcarbamic acid.

Molecular Properties

• Compound Name: [[5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)imidazol-2-yl]-(4-phenylphenyl)methoxy]carbonylcarbamic acid
• PubChem CID: 57372056
• Molecular Formula: C33H28Cl2N4O4S
• Molecular Weight: 647.58 g/mol
• Exact Mass: 646.12
• IUPAC Name: [[5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)imidazol-2-yl]-(4-phenylphenyl)methoxy]carbonylcarbamic acid
• SMILES: CC(C)c1nc(C(OC(=O)NC(=O)O)c2ccc(-c3ccccc3)cc2)n(Cc2ccncc2)c1Sc1cc(Cl)cc(Cl)c1
• InChI: InChI=1S/C33H28Cl2N4O4S/c1-20(2)28-31(44-27-17-25(34)16-26(35)18-27)39(19-21-12-14-36-15-13-21)30(37-28)29(43-33(42)38-32(40)41)24-10-8-23(9-11-24)22-6-4-3-5-7-22/h3-18,20,29H,19H2,1-2H3,(H,38,42)(H,40,41)
• InChIKey: LUKRJXIVXJXFRR-UHFFFAOYSA-N
• XLogP: 9.07
• TPSA: 106.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	647.58
LogP ≤ 5	9.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [[5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)imidazol-2-yl]-(4-phenylphenyl)methoxy]carbonylcarbamic acid?

The IUPAC name of [[5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)imidazol-2-yl]-(4-phenylphenyl)methoxy]carbonylcarbamic acid (CID 57372056) is [[5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)imidazol-2-yl]-(4-phenylphenyl)methoxy]carbonylcarbamic acid.

What is the SMILES notation for [[5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)imidazol-2-yl]-(4-phenylphenyl)methoxy]carbonylcarbamic acid?

The canonical SMILES for [[5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)imidazol-2-yl]-(4-phenylphenyl)methoxy]carbonylcarbamic acid is CC(C)c1nc(C(OC(=O)NC(=O)O)c2ccc(-c3ccccc3)cc2)n(Cc2ccncc2)c1Sc1cc(Cl)cc(Cl)c1.

What is the InChIKey of [[5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)imidazol-2-yl]-(4-phenylphenyl)methoxy]carbonylcarbamic acid?

The InChIKey is LUKRJXIVXJXFRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28Cl2N4O4S/c1-20(2)28-31(44-27-17-25(34)16-26(35)18-27)39(19-21-12-14-36-15-13-21)30(37-28)29(43-33(42)38-32(40)41)24-10-8-23(9-11-24)22-6-4-3-5-7-22/h3-18,20,29H,19H2,1-2H3,(H,38,42)(H,40,41).

What are the key properties of [[5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)imidazol-2-yl]-(4-phenylphenyl)methoxy]carbonylcarbamic acid?

[[5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)imidazol-2-yl]-(4-phenylphenyl)methoxy]carbonylcarbamic acid has a molecular weight of 647.58 g/mol, XLogP of 9.07, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [[5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)imidazol-2-yl]-(4-phenylphenyl)methoxy]carbonylcarbamic acid is sourced from PubChem (CID 57372056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).