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

C23H15Cl2NO4S — CID 118450958

IUPAC[5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-(3-methoxyphenyl)phenyl] hydrogen carbonate
SMILESCOc1cccc(-c2ccc(-c3nc(-c4ccc(Cl)c(Cl)c4)cs3)cc2OC(=O)O)c1
InChIInChI=1S/C23H15Cl2NO4S/c1-29-16-4-2-3-13(9-16)17-7-5-15(11-21(17)30-23(27)28)22-26-20(12-31-22)14-6-8-18(24)19(25)10-14/h2-12H,1H3,(H,27,28)
InChIKeyOLOYUAXOTTWVKU-UHFFFAOYSA-N
MW472.35 g/mol
LogP7.52
Rot. Bonds5

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

[5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-(3-methoxyphenyl)phenyl] hydrogen carbonate (PubChem CID 118450958) has the molecular formula C23H15Cl2NO4S and a molecular weight of 472.35 g/mol. Its IUPAC name is [5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-(3-methoxyphenyl)phenyl] hydrogen carbonate.

Molecular Properties

Compound Name[5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-(3-methoxyphenyl)phenyl] hydrogen carbonate
PubChem CID118450958
Molecular FormulaC23H15Cl2NO4S
Molecular Weight472.35 g/mol
Exact Mass471.01
IUPAC Name[5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-(3-methoxyphenyl)phenyl] hydrogen carbonate
SMILESCOc1cccc(-c2ccc(-c3nc(-c4ccc(Cl)c(Cl)c4)cs3)cc2OC(=O)O)c1
InChIInChI=1S/C23H15Cl2NO4S/c1-29-16-4-2-3-13(9-16)17-7-5-15(11-21(17)30-23(27)28)22-26-20(12-31-22)14-6-8-18(24)19(25)10-14/h2-12H,1H3,(H,27,28)
InChIKeyOLOYUAXOTTWVKU-UHFFFAOYSA-N
XLogP7.52
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.35
LogP ≤ 57.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-(3-methoxyphenyl)phenyl] hydrogen carbonate?
The IUPAC name of [5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-(3-methoxyphenyl)phenyl] hydrogen carbonate (CID 118450958) is [5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-(3-methoxyphenyl)phenyl] hydrogen carbonate.
What is the SMILES notation for [5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-(3-methoxyphenyl)phenyl] hydrogen carbonate?
The canonical SMILES for [5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-(3-methoxyphenyl)phenyl] hydrogen carbonate is COc1cccc(-c2ccc(-c3nc(-c4ccc(Cl)c(Cl)c4)cs3)cc2OC(=O)O)c1.
What is the InChIKey of [5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-(3-methoxyphenyl)phenyl] hydrogen carbonate?
The InChIKey is OLOYUAXOTTWVKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15Cl2NO4S/c1-29-16-4-2-3-13(9-16)17-7-5-15(11-21(17)30-23(27)28)22-26-20(12-31-22)14-6-8-18(24)19(25)10-14/h2-12H,1H3,(H,27,28).
What are the key properties of [5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-(3-methoxyphenyl)phenyl] hydrogen carbonate?
[5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-(3-methoxyphenyl)phenyl] hydrogen carbonate has a molecular weight of 472.35 g/mol, XLogP of 7.52, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-(3-methoxyphenyl)phenyl] hydrogen carbonate is sourced from PubChem (CID 118450958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).