4-[4-[(2,5-dioxo-1,3-thiazolidin-4-yl)methyl]indol-1-yl]benzonitrile

C19H13N3O2S — CID 18973565

IUPAC4-[4-[(2,5-dioxo-1,3-thiazolidin-4-yl)methyl]indol-1-yl]benzonitrile
SMILESN#Cc1ccc(-n2ccc3c(CC4NC(=O)SC4=O)cccc32)cc1
InChIInChI=1S/C19H13N3O2S/c20-11-12-4-6-14(7-5-12)22-9-8-15-13(2-1-3-17(15)22)10-16-18(23)25-19(24)21-16/h1-9,16H,10H2,(H,21,24)
InChIKeyRUMRGEUKCCCKLA-UHFFFAOYSA-N
MW347.40 g/mol
LogP3.40
Rot. Bonds3

About 4-[4-[(2,5-dioxo-1,3-thiazolidin-4-yl)methyl]indol-1-yl]benzonitrile

4-[4-[(2,5-dioxo-1,3-thiazolidin-4-yl)methyl]indol-1-yl]benzonitrile (PubChem CID 18973565) has the molecular formula C19H13N3O2S and a molecular weight of 347.40 g/mol. Its IUPAC name is 4-[4-[(2,5-dioxo-1,3-thiazolidin-4-yl)methyl]indol-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[4-[(2,5-dioxo-1,3-thiazolidin-4-yl)methyl]indol-1-yl]benzonitrile
PubChem CID18973565
Molecular FormulaC19H13N3O2S
Molecular Weight347.40 g/mol
Exact Mass347.07
IUPAC Name4-[4-[(2,5-dioxo-1,3-thiazolidin-4-yl)methyl]indol-1-yl]benzonitrile
SMILESN#Cc1ccc(-n2ccc3c(CC4NC(=O)SC4=O)cccc32)cc1
InChIInChI=1S/C19H13N3O2S/c20-11-12-4-6-14(7-5-12)22-9-8-15-13(2-1-3-17(15)22)10-16-18(23)25-19(24)21-16/h1-9,16H,10H2,(H,21,24)
InChIKeyRUMRGEUKCCCKLA-UHFFFAOYSA-N
XLogP3.40
TPSA74.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.40
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(2,5-dioxo-1,3-thiazolidin-4-yl)methyl]indol-1-yl]benzonitrile?
The IUPAC name of 4-[4-[(2,5-dioxo-1,3-thiazolidin-4-yl)methyl]indol-1-yl]benzonitrile (CID 18973565) is 4-[4-[(2,5-dioxo-1,3-thiazolidin-4-yl)methyl]indol-1-yl]benzonitrile.
What is the SMILES notation for 4-[4-[(2,5-dioxo-1,3-thiazolidin-4-yl)methyl]indol-1-yl]benzonitrile?
The canonical SMILES for 4-[4-[(2,5-dioxo-1,3-thiazolidin-4-yl)methyl]indol-1-yl]benzonitrile is N#Cc1ccc(-n2ccc3c(CC4NC(=O)SC4=O)cccc32)cc1.
What is the InChIKey of 4-[4-[(2,5-dioxo-1,3-thiazolidin-4-yl)methyl]indol-1-yl]benzonitrile?
The InChIKey is RUMRGEUKCCCKLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13N3O2S/c20-11-12-4-6-14(7-5-12)22-9-8-15-13(2-1-3-17(15)22)10-16-18(23)25-19(24)21-16/h1-9,16H,10H2,(H,21,24).
What are the key properties of 4-[4-[(2,5-dioxo-1,3-thiazolidin-4-yl)methyl]indol-1-yl]benzonitrile?
4-[4-[(2,5-dioxo-1,3-thiazolidin-4-yl)methyl]indol-1-yl]benzonitrile has a molecular weight of 347.40 g/mol, XLogP of 3.40, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(2,5-dioxo-1,3-thiazolidin-4-yl)methyl]indol-1-yl]benzonitrile is sourced from PubChem (CID 18973565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).