2-methylsulfanyl-6-[4-oxo-3-[(3,4,5-trimethoxyphenyl)methyl]-1,3-thiazolidin-2-yl]pyridine-3-carbonitrile

C20H21N3O4S2 — CID 3517392

IUPAC2-methylsulfanyl-6-[4-oxo-3-[(3,4,5-trimethoxyphenyl)methyl]-1,3-thiazolidin-2-yl]pyridine-3-carbonitrile
SMILESCOc1cc(CN2C(=O)CSC2c2ccc(C#N)c(SC)n2)cc(OC)c1OC
InChIInChI=1S/C20H21N3O4S2/c1-25-15-7-12(8-16(26-2)18(15)27-3)10-23-17(24)11-29-20(23)14-6-5-13(9-21)19(22-14)28-4/h5-8,20H,10-11H2,1-4H3
InChIKeyHZVFOSKNWVLISC-UHFFFAOYSA-N
MW431.54 g/mol
LogP3.48
Rot. Bonds7

About 2-methylsulfanyl-6-[4-oxo-3-[(3,4,5-trimethoxyphenyl)methyl]-1,3-thiazolidin-2-yl]pyridine-3-carbonitrile

2-methylsulfanyl-6-[4-oxo-3-[(3,4,5-trimethoxyphenyl)methyl]-1,3-thiazolidin-2-yl]pyridine-3-carbonitrile (PubChem CID 3517392) has the molecular formula C20H21N3O4S2 and a molecular weight of 431.54 g/mol. Its IUPAC name is 2-methylsulfanyl-6-[4-oxo-3-[(3,4,5-trimethoxyphenyl)methyl]-1,3-thiazolidin-2-yl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-methylsulfanyl-6-[4-oxo-3-[(3,4,5-trimethoxyphenyl)methyl]-1,3-thiazolidin-2-yl]pyridine-3-carbonitrile
PubChem CID3517392
Molecular FormulaC20H21N3O4S2
Molecular Weight431.54 g/mol
Exact Mass431.10
IUPAC Name2-methylsulfanyl-6-[4-oxo-3-[(3,4,5-trimethoxyphenyl)methyl]-1,3-thiazolidin-2-yl]pyridine-3-carbonitrile
SMILESCOc1cc(CN2C(=O)CSC2c2ccc(C#N)c(SC)n2)cc(OC)c1OC
InChIInChI=1S/C20H21N3O4S2/c1-25-15-7-12(8-16(26-2)18(15)27-3)10-23-17(24)11-29-20(23)14-6-5-13(9-21)19(22-14)28-4/h5-8,20H,10-11H2,1-4H3
InChIKeyHZVFOSKNWVLISC-UHFFFAOYSA-N
XLogP3.48
TPSA84.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.54
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanyl-6-[4-oxo-3-[(3,4,5-trimethoxyphenyl)methyl]-1,3-thiazolidin-2-yl]pyridine-3-carbonitrile?
The IUPAC name of 2-methylsulfanyl-6-[4-oxo-3-[(3,4,5-trimethoxyphenyl)methyl]-1,3-thiazolidin-2-yl]pyridine-3-carbonitrile (CID 3517392) is 2-methylsulfanyl-6-[4-oxo-3-[(3,4,5-trimethoxyphenyl)methyl]-1,3-thiazolidin-2-yl]pyridine-3-carbonitrile.
What is the SMILES notation for 2-methylsulfanyl-6-[4-oxo-3-[(3,4,5-trimethoxyphenyl)methyl]-1,3-thiazolidin-2-yl]pyridine-3-carbonitrile?
The canonical SMILES for 2-methylsulfanyl-6-[4-oxo-3-[(3,4,5-trimethoxyphenyl)methyl]-1,3-thiazolidin-2-yl]pyridine-3-carbonitrile is COc1cc(CN2C(=O)CSC2c2ccc(C#N)c(SC)n2)cc(OC)c1OC.
What is the InChIKey of 2-methylsulfanyl-6-[4-oxo-3-[(3,4,5-trimethoxyphenyl)methyl]-1,3-thiazolidin-2-yl]pyridine-3-carbonitrile?
The InChIKey is HZVFOSKNWVLISC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O4S2/c1-25-15-7-12(8-16(26-2)18(15)27-3)10-23-17(24)11-29-20(23)14-6-5-13(9-21)19(22-14)28-4/h5-8,20H,10-11H2,1-4H3.
What are the key properties of 2-methylsulfanyl-6-[4-oxo-3-[(3,4,5-trimethoxyphenyl)methyl]-1,3-thiazolidin-2-yl]pyridine-3-carbonitrile?
2-methylsulfanyl-6-[4-oxo-3-[(3,4,5-trimethoxyphenyl)methyl]-1,3-thiazolidin-2-yl]pyridine-3-carbonitrile has a molecular weight of 431.54 g/mol, XLogP of 3.48, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-6-[4-oxo-3-[(3,4,5-trimethoxyphenyl)methyl]-1,3-thiazolidin-2-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 3517392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).