2-chloro-N-[3-chloro-5-(3,4-dihydro-2H-pyran-6-yl)phenyl]-5-(1-oxo-1,2-thiazolidin-2-yl)benzamide

C21H20Cl2N2O3S — CID 146668465

IUPAC2-chloro-N-[3-chloro-5-(3,4-dihydro-2H-pyran-6-yl)phenyl]-5-(1-oxo-1,2-thiazolidin-2-yl)benzamide
SMILESO=C(Nc1cc(Cl)cc(C2=CCCCO2)c1)c1cc(N2CCCS2=O)ccc1Cl
InChIInChI=1S/C21H20Cl2N2O3S/c22-15-10-14(20-4-1-2-8-28-20)11-16(12-15)24-21(26)18-13-17(5-6-19(18)23)25-7-3-9-29(25)27/h4-6,10-13H,1-3,7-9H2,(H,24,26)
InChIKeyZOGDTRNQULGOPS-UHFFFAOYSA-N
MW451.38 g/mol
LogP5.27
Rot. Bonds4

About 2-chloro-N-[3-chloro-5-(3,4-dihydro-2H-pyran-6-yl)phenyl]-5-(1-oxo-1,2-thiazolidin-2-yl)benzamide

2-chloro-N-[3-chloro-5-(3,4-dihydro-2H-pyran-6-yl)phenyl]-5-(1-oxo-1,2-thiazolidin-2-yl)benzamide (PubChem CID 146668465) has the molecular formula C21H20Cl2N2O3S and a molecular weight of 451.38 g/mol. Its IUPAC name is 2-chloro-N-[3-chloro-5-(3,4-dihydro-2H-pyran-6-yl)phenyl]-5-(1-oxo-1,2-thiazolidin-2-yl)benzamide.

Molecular Properties

Compound Name2-chloro-N-[3-chloro-5-(3,4-dihydro-2H-pyran-6-yl)phenyl]-5-(1-oxo-1,2-thiazolidin-2-yl)benzamide
PubChem CID146668465
Molecular FormulaC21H20Cl2N2O3S
Molecular Weight451.38 g/mol
Exact Mass450.06
IUPAC Name2-chloro-N-[3-chloro-5-(3,4-dihydro-2H-pyran-6-yl)phenyl]-5-(1-oxo-1,2-thiazolidin-2-yl)benzamide
SMILESO=C(Nc1cc(Cl)cc(C2=CCCCO2)c1)c1cc(N2CCCS2=O)ccc1Cl
InChIInChI=1S/C21H20Cl2N2O3S/c22-15-10-14(20-4-1-2-8-28-20)11-16(12-15)24-21(26)18-13-17(5-6-19(18)23)25-7-3-9-29(25)27/h4-6,10-13H,1-3,7-9H2,(H,24,26)
InChIKeyZOGDTRNQULGOPS-UHFFFAOYSA-N
XLogP5.27
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.38
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[3-chloro-5-(3,4-dihydro-2H-pyran-6-yl)phenyl]-5-(1-oxo-1,2-thiazolidin-2-yl)benzamide?
The IUPAC name of 2-chloro-N-[3-chloro-5-(3,4-dihydro-2H-pyran-6-yl)phenyl]-5-(1-oxo-1,2-thiazolidin-2-yl)benzamide (CID 146668465) is 2-chloro-N-[3-chloro-5-(3,4-dihydro-2H-pyran-6-yl)phenyl]-5-(1-oxo-1,2-thiazolidin-2-yl)benzamide.
What is the SMILES notation for 2-chloro-N-[3-chloro-5-(3,4-dihydro-2H-pyran-6-yl)phenyl]-5-(1-oxo-1,2-thiazolidin-2-yl)benzamide?
The canonical SMILES for 2-chloro-N-[3-chloro-5-(3,4-dihydro-2H-pyran-6-yl)phenyl]-5-(1-oxo-1,2-thiazolidin-2-yl)benzamide is O=C(Nc1cc(Cl)cc(C2=CCCCO2)c1)c1cc(N2CCCS2=O)ccc1Cl.
What is the InChIKey of 2-chloro-N-[3-chloro-5-(3,4-dihydro-2H-pyran-6-yl)phenyl]-5-(1-oxo-1,2-thiazolidin-2-yl)benzamide?
The InChIKey is ZOGDTRNQULGOPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20Cl2N2O3S/c22-15-10-14(20-4-1-2-8-28-20)11-16(12-15)24-21(26)18-13-17(5-6-19(18)23)25-7-3-9-29(25)27/h4-6,10-13H,1-3,7-9H2,(H,24,26).
What are the key properties of 2-chloro-N-[3-chloro-5-(3,4-dihydro-2H-pyran-6-yl)phenyl]-5-(1-oxo-1,2-thiazolidin-2-yl)benzamide?
2-chloro-N-[3-chloro-5-(3,4-dihydro-2H-pyran-6-yl)phenyl]-5-(1-oxo-1,2-thiazolidin-2-yl)benzamide has a molecular weight of 451.38 g/mol, XLogP of 5.27, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[3-chloro-5-(3,4-dihydro-2H-pyran-6-yl)phenyl]-5-(1-oxo-1,2-thiazolidin-2-yl)benzamide is sourced from PubChem (CID 146668465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).