[2-(2-chloro-5-methylphenyl)-5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]phenyl] hydrogen carbonate

C23H14Cl3NO3S — CID 118450962

About [2-(2-chloro-5-methylphenyl)-5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]phenyl] hydrogen carbonate

[2-(2-chloro-5-methylphenyl)-5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]phenyl] hydrogen carbonate (PubChem CID 118450962) has the molecular formula C23H14Cl3NO3S and a molecular weight of 490.80 g/mol. Its IUPAC name is [2-(2-chloro-5-methylphenyl)-5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]phenyl] hydrogen carbonate.

Molecular Properties

• Compound Name: [2-(2-chloro-5-methylphenyl)-5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]phenyl] hydrogen carbonate
• PubChem CID: 118450962
• Molecular Formula: C23H14Cl3NO3S
• Molecular Weight: 490.80 g/mol
• Exact Mass: 488.98
• IUPAC Name: [2-(2-chloro-5-methylphenyl)-5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]phenyl] hydrogen carbonate
• SMILES: Cc1ccc(Cl)c(-c2ccc(-c3nc(-c4ccc(Cl)c(Cl)c4)cs3)cc2OC(=O)O)c1
• InChI: InChI=1S/C23H14Cl3NO3S/c1-12-2-6-17(24)16(8-12)15-5-3-14(10-21(15)30-23(28)29)22-27-20(11-31-22)13-4-7-18(25)19(26)9-13/h2-11H,1H3,(H,28,29)
• InChIKey: SOPRDELWETVFDV-UHFFFAOYSA-N
• XLogP: 8.47
• TPSA: 59.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.80
LogP ≤ 5	8.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-(2-chloro-5-methylphenyl)-5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]phenyl] hydrogen carbonate?

The IUPAC name of [2-(2-chloro-5-methylphenyl)-5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]phenyl] hydrogen carbonate (CID 118450962) is [2-(2-chloro-5-methylphenyl)-5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]phenyl] hydrogen carbonate.

What is the SMILES notation for [2-(2-chloro-5-methylphenyl)-5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]phenyl] hydrogen carbonate?

The canonical SMILES for [2-(2-chloro-5-methylphenyl)-5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]phenyl] hydrogen carbonate is Cc1ccc(Cl)c(-c2ccc(-c3nc(-c4ccc(Cl)c(Cl)c4)cs3)cc2OC(=O)O)c1.

What is the InChIKey of [2-(2-chloro-5-methylphenyl)-5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]phenyl] hydrogen carbonate?

The InChIKey is SOPRDELWETVFDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14Cl3NO3S/c1-12-2-6-17(24)16(8-12)15-5-3-14(10-21(15)30-23(28)29)22-27-20(11-31-22)13-4-7-18(25)19(26)9-13/h2-11H,1H3,(H,28,29).

What are the key properties of [2-(2-chloro-5-methylphenyl)-5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]phenyl] hydrogen carbonate?

[2-(2-chloro-5-methylphenyl)-5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]phenyl] hydrogen carbonate has a molecular weight of 490.80 g/mol, XLogP of 8.47, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(2-chloro-5-methylphenyl)-5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]phenyl] hydrogen carbonate is sourced from PubChem (CID 118450962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).