6-[[(5R)-2,4-dioxo-1,3-thiazolidin-5-yl]methyl]-4-phenylquinoline-3-carbonitrile

C20H13N3O2S — CID 174528257

IUPAC6-[[(5R)-2,4-dioxo-1,3-thiazolidin-5-yl]methyl]-4-phenylquinoline-3-carbonitrile
SMILESN#Cc1cnc2ccc(C[C@H]3SC(=O)NC3=O)cc2c1-c1ccccc1
InChIInChI=1S/C20H13N3O2S/c21-10-14-11-22-16-7-6-12(9-17-19(24)23-20(25)26-17)8-15(16)18(14)13-4-2-1-3-5-13/h1-8,11,17H,9H2,(H,23,24,25)/t17-/m1/s1
InChIKeySOMPHWTZBSHNKH-QGZVFWFLSA-N
MW359.41 g/mol
LogP3.67
Rot. Bonds3

About 6-[[(5R)-2,4-dioxo-1,3-thiazolidin-5-yl]methyl]-4-phenylquinoline-3-carbonitrile

6-[[(5R)-2,4-dioxo-1,3-thiazolidin-5-yl]methyl]-4-phenylquinoline-3-carbonitrile (PubChem CID 174528257) has the molecular formula C20H13N3O2S and a molecular weight of 359.41 g/mol. Its IUPAC name is 6-[[(5R)-2,4-dioxo-1,3-thiazolidin-5-yl]methyl]-4-phenylquinoline-3-carbonitrile.

Molecular Properties

Compound Name6-[[(5R)-2,4-dioxo-1,3-thiazolidin-5-yl]methyl]-4-phenylquinoline-3-carbonitrile
PubChem CID174528257
Molecular FormulaC20H13N3O2S
Molecular Weight359.41 g/mol
Exact Mass359.07
IUPAC Name6-[[(5R)-2,4-dioxo-1,3-thiazolidin-5-yl]methyl]-4-phenylquinoline-3-carbonitrile
SMILESN#Cc1cnc2ccc(C[C@H]3SC(=O)NC3=O)cc2c1-c1ccccc1
InChIInChI=1S/C20H13N3O2S/c21-10-14-11-22-16-7-6-12(9-17-19(24)23-20(25)26-17)8-15(16)18(14)13-4-2-1-3-5-13/h1-8,11,17H,9H2,(H,23,24,25)/t17-/m1/s1
InChIKeySOMPHWTZBSHNKH-QGZVFWFLSA-N
XLogP3.67
TPSA82.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.41
LogP ≤ 53.67
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 6-[[(5R)-2,4-dioxo-1,3-thiazolidin-5-yl]methyl]-4-phenylquinoline-3-carbonitrile?
The IUPAC name of 6-[[(5R)-2,4-dioxo-1,3-thiazolidin-5-yl]methyl]-4-phenylquinoline-3-carbonitrile (CID 174528257) is 6-[[(5R)-2,4-dioxo-1,3-thiazolidin-5-yl]methyl]-4-phenylquinoline-3-carbonitrile.
What is the SMILES notation for 6-[[(5R)-2,4-dioxo-1,3-thiazolidin-5-yl]methyl]-4-phenylquinoline-3-carbonitrile?
The canonical SMILES for 6-[[(5R)-2,4-dioxo-1,3-thiazolidin-5-yl]methyl]-4-phenylquinoline-3-carbonitrile is N#Cc1cnc2ccc(C[C@H]3SC(=O)NC3=O)cc2c1-c1ccccc1.
What is the InChIKey of 6-[[(5R)-2,4-dioxo-1,3-thiazolidin-5-yl]methyl]-4-phenylquinoline-3-carbonitrile?
The InChIKey is SOMPHWTZBSHNKH-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H13N3O2S/c21-10-14-11-22-16-7-6-12(9-17-19(24)23-20(25)26-17)8-15(16)18(14)13-4-2-1-3-5-13/h1-8,11,17H,9H2,(H,23,24,25)/t17-/m1/s1.
What are the key properties of 6-[[(5R)-2,4-dioxo-1,3-thiazolidin-5-yl]methyl]-4-phenylquinoline-3-carbonitrile?
6-[[(5R)-2,4-dioxo-1,3-thiazolidin-5-yl]methyl]-4-phenylquinoline-3-carbonitrile has a molecular weight of 359.41 g/mol, XLogP of 3.67, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(5R)-2,4-dioxo-1,3-thiazolidin-5-yl]methyl]-4-phenylquinoline-3-carbonitrile is sourced from PubChem (CID 174528257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).