[2,4-dichloro-3-[(4-chlorophenyl)methyl]quinolin-6-yl]-pyridin-3-yl-(1,3-thiazol-5-yl)methanol

C25H16Cl3N3OS — CID 74221325

IUPAC[2,4-dichloro-3-[(4-chlorophenyl)methyl]quinolin-6-yl]-pyridin-3-yl-(1,3-thiazol-5-yl)methanol
SMILESOC(c1cccnc1)(c1ccc2nc(Cl)c(Cc3ccc(Cl)cc3)c(Cl)c2c1)c1cncs1
InChIInChI=1S/C25H16Cl3N3OS/c26-18-6-3-15(4-7-18)10-20-23(27)19-11-16(5-8-21(19)31-24(20)28)25(32,22-13-30-14-33-22)17-2-1-9-29-12-17/h1-9,11-14,32H,10H2
InChIKeyCMXRSYSPKWFPNL-UHFFFAOYSA-N
MW512.85 g/mol
LogP6.92
Rot. Bonds5

About [2,4-dichloro-3-[(4-chlorophenyl)methyl]quinolin-6-yl]-pyridin-3-yl-(1,3-thiazol-5-yl)methanol

[2,4-dichloro-3-[(4-chlorophenyl)methyl]quinolin-6-yl]-pyridin-3-yl-(1,3-thiazol-5-yl)methanol (PubChem CID 74221325) has the molecular formula C25H16Cl3N3OS and a molecular weight of 512.85 g/mol. Its IUPAC name is [2,4-dichloro-3-[(4-chlorophenyl)methyl]quinolin-6-yl]-pyridin-3-yl-(1,3-thiazol-5-yl)methanol.

Molecular Properties

Compound Name[2,4-dichloro-3-[(4-chlorophenyl)methyl]quinolin-6-yl]-pyridin-3-yl-(1,3-thiazol-5-yl)methanol
PubChem CID74221325
Molecular FormulaC25H16Cl3N3OS
Molecular Weight512.85 g/mol
Exact Mass511.01
IUPAC Name[2,4-dichloro-3-[(4-chlorophenyl)methyl]quinolin-6-yl]-pyridin-3-yl-(1,3-thiazol-5-yl)methanol
SMILESOC(c1cccnc1)(c1ccc2nc(Cl)c(Cc3ccc(Cl)cc3)c(Cl)c2c1)c1cncs1
InChIInChI=1S/C25H16Cl3N3OS/c26-18-6-3-15(4-7-18)10-20-23(27)19-11-16(5-8-21(19)31-24(20)28)25(32,22-13-30-14-33-22)17-2-1-9-29-12-17/h1-9,11-14,32H,10H2
InChIKeyCMXRSYSPKWFPNL-UHFFFAOYSA-N
XLogP6.92
TPSA58.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.85
LogP ≤ 56.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2,4-dichloro-3-[(4-chlorophenyl)methyl]quinolin-6-yl]-pyridin-3-yl-(1,3-thiazol-5-yl)methanol?
The IUPAC name of [2,4-dichloro-3-[(4-chlorophenyl)methyl]quinolin-6-yl]-pyridin-3-yl-(1,3-thiazol-5-yl)methanol (CID 74221325) is [2,4-dichloro-3-[(4-chlorophenyl)methyl]quinolin-6-yl]-pyridin-3-yl-(1,3-thiazol-5-yl)methanol.
What is the SMILES notation for [2,4-dichloro-3-[(4-chlorophenyl)methyl]quinolin-6-yl]-pyridin-3-yl-(1,3-thiazol-5-yl)methanol?
The canonical SMILES for [2,4-dichloro-3-[(4-chlorophenyl)methyl]quinolin-6-yl]-pyridin-3-yl-(1,3-thiazol-5-yl)methanol is OC(c1cccnc1)(c1ccc2nc(Cl)c(Cc3ccc(Cl)cc3)c(Cl)c2c1)c1cncs1.
What is the InChIKey of [2,4-dichloro-3-[(4-chlorophenyl)methyl]quinolin-6-yl]-pyridin-3-yl-(1,3-thiazol-5-yl)methanol?
The InChIKey is CMXRSYSPKWFPNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16Cl3N3OS/c26-18-6-3-15(4-7-18)10-20-23(27)19-11-16(5-8-21(19)31-24(20)28)25(32,22-13-30-14-33-22)17-2-1-9-29-12-17/h1-9,11-14,32H,10H2.
What are the key properties of [2,4-dichloro-3-[(4-chlorophenyl)methyl]quinolin-6-yl]-pyridin-3-yl-(1,3-thiazol-5-yl)methanol?
[2,4-dichloro-3-[(4-chlorophenyl)methyl]quinolin-6-yl]-pyridin-3-yl-(1,3-thiazol-5-yl)methanol has a molecular weight of 512.85 g/mol, XLogP of 6.92, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2,4-dichloro-3-[(4-chlorophenyl)methyl]quinolin-6-yl]-pyridin-3-yl-(1,3-thiazol-5-yl)methanol is sourced from PubChem (CID 74221325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).