2-chloro-N-[3-cyano-5-(oxolan-3-yl)phenyl]-5-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-fluorobenzamide

C21H19ClFN3O4S — CID 146668405

IUPAC2-chloro-N-[3-cyano-5-(oxolan-3-yl)phenyl]-5-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-fluorobenzamide
SMILESN#Cc1cc(NC(=O)c2cc(N3CCCS3(=O)=O)cc(F)c2Cl)cc(C2CCOC2)c1
InChIInChI=1S/C21H19ClFN3O4S/c22-20-18(9-17(10-19(20)23)26-3-1-5-31(26,28)29)21(27)25-16-7-13(11-24)6-15(8-16)14-2-4-30-12-14/h6-10,14H,1-5,12H2,(H,25,27)
InChIKeyHUWIECJHOMNLPR-UHFFFAOYSA-N
MW463.92 g/mol
LogP3.65
Rot. Bonds4

About 2-chloro-N-[3-cyano-5-(oxolan-3-yl)phenyl]-5-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-fluorobenzamide

2-chloro-N-[3-cyano-5-(oxolan-3-yl)phenyl]-5-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-fluorobenzamide (PubChem CID 146668405) has the molecular formula C21H19ClFN3O4S and a molecular weight of 463.92 g/mol. Its IUPAC name is 2-chloro-N-[3-cyano-5-(oxolan-3-yl)phenyl]-5-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-fluorobenzamide.

Molecular Properties

Compound Name2-chloro-N-[3-cyano-5-(oxolan-3-yl)phenyl]-5-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-fluorobenzamide
PubChem CID146668405
Molecular FormulaC21H19ClFN3O4S
Molecular Weight463.92 g/mol
Exact Mass463.08
IUPAC Name2-chloro-N-[3-cyano-5-(oxolan-3-yl)phenyl]-5-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-fluorobenzamide
SMILESN#Cc1cc(NC(=O)c2cc(N3CCCS3(=O)=O)cc(F)c2Cl)cc(C2CCOC2)c1
InChIInChI=1S/C21H19ClFN3O4S/c22-20-18(9-17(10-19(20)23)26-3-1-5-31(26,28)29)21(27)25-16-7-13(11-24)6-15(8-16)14-2-4-30-12-14/h6-10,14H,1-5,12H2,(H,25,27)
InChIKeyHUWIECJHOMNLPR-UHFFFAOYSA-N
XLogP3.65
TPSA99.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.92
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2,3-dichloro-N-[3-chloro-5-[(3S)-oxolan-3-yl]phenyl]-5-(1,1-dioxo-1,2-thiazolidin-2-yl)benzamide
CID 146668423
2,3-dichloro-N-[3-chloro-5-(oxolan-3-yl)phenyl]-5-(1,1-dioxo-1,2-thiazolidin-2-yl)benzamide
CID 146667513
2,3-dichloro-N-(3-cyano-5-ethylphenyl)-5-(1,1-dioxo-1,2-thiazolidin-2-yl)benzamide
CID 146667641
2-chloro-N-(3-cyano-5-methylphenyl)-5-(1,1-dioxo-1,2-thiazolidin-2-yl)benzamide
CID 146628355
2-chloro-N-[3-chloro-5-(oxan-4-yl)phenyl]-3-fluoro-5-(1-oxo-1,2-thiazolidin-2-yl)benzamide
CID 146668842
2,3-dichloro-N-(3,5-dimethylphenyl)-5-(1,1-dioxo-1,2-thiazolidin-2-yl)benzamide
CID 146628312
2-chloro-N-[3-chloro-5-(2,2-dimethyloxan-4-yl)phenyl]-5-(1,1-dioxo-1,2-thiazolidin-2-yl)benzamide
CID 146667596
2-chloro-N-[3-methyl-5-(oxolan-3-yl)phenyl]-5-(1-oxo-1,2-thiazolidin-2-yl)benzamide
CID 146668859
2-chloro-N-[3-chloro-5-(oxetan-3-yloxy)phenyl]-5-(1,1-dioxo-1,2-thiazolidin-2-yl)benzamide
CID 146667471
2,3-dichloro-N-(3-chloro-5-propylphenyl)-5-(1,1-dioxo-1,2-thiazolidin-2-yl)benzamide
CID 146628114
2-chloro-N-(3-chloro-5-methoxyphenyl)-5-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-methylbenzamide
CID 146668607
2,5-dichloro-N-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]benzamide
CID 7482807

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[3-cyano-5-(oxolan-3-yl)phenyl]-5-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-fluorobenzamide?
The IUPAC name of 2-chloro-N-[3-cyano-5-(oxolan-3-yl)phenyl]-5-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-fluorobenzamide (CID 146668405) is 2-chloro-N-[3-cyano-5-(oxolan-3-yl)phenyl]-5-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-fluorobenzamide.
What is the SMILES notation for 2-chloro-N-[3-cyano-5-(oxolan-3-yl)phenyl]-5-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-fluorobenzamide?
The canonical SMILES for 2-chloro-N-[3-cyano-5-(oxolan-3-yl)phenyl]-5-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-fluorobenzamide is N#Cc1cc(NC(=O)c2cc(N3CCCS3(=O)=O)cc(F)c2Cl)cc(C2CCOC2)c1.
What is the InChIKey of 2-chloro-N-[3-cyano-5-(oxolan-3-yl)phenyl]-5-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-fluorobenzamide?
The InChIKey is HUWIECJHOMNLPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClFN3O4S/c22-20-18(9-17(10-19(20)23)26-3-1-5-31(26,28)29)21(27)25-16-7-13(11-24)6-15(8-16)14-2-4-30-12-14/h6-10,14H,1-5,12H2,(H,25,27).
What are the key properties of 2-chloro-N-[3-cyano-5-(oxolan-3-yl)phenyl]-5-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-fluorobenzamide?
2-chloro-N-[3-cyano-5-(oxolan-3-yl)phenyl]-5-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-fluorobenzamide has a molecular weight of 463.92 g/mol, XLogP of 3.65, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[3-cyano-5-(oxolan-3-yl)phenyl]-5-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-fluorobenzamide is sourced from PubChem (CID 146668405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).