1-ethyl-6-hydroxy-4-methyl-2-oxo-5-[4-[(5Z)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]butanoyl]pyridine-3-carbonitrile

C21H19N3O4S3 — CID 19115183

IUPAC1-ethyl-6-hydroxy-4-methyl-2-oxo-5-[4-[(5Z)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]butanoyl]pyridine-3-carbonitrile
SMILESCCn1c(O)c(C(=O)CCCN2C(=O)/C(=C/c3cccs3)SC2=S)c(C)c(C#N)c1=O
InChIInChI=1S/C21H19N3O4S3/c1-3-23-18(26)14(11-22)12(2)17(20(23)28)15(25)7-4-8-24-19(27)16(31-21(24)29)10-13-6-5-9-30-13/h5-6,9-10,28H,3-4,7-8H2,1-2H3/b16-10-
InChIKeyWEBDALGLDLBXCH-YBEGLDIGSA-N
MW473.60 g/mol
LogP3.68
Rot. Bonds7

About 1-ethyl-6-hydroxy-4-methyl-2-oxo-5-[4-[(5Z)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]butanoyl]pyridine-3-carbonitrile

1-ethyl-6-hydroxy-4-methyl-2-oxo-5-[4-[(5Z)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]butanoyl]pyridine-3-carbonitrile (PubChem CID 19115183) has the molecular formula C21H19N3O4S3 and a molecular weight of 473.60 g/mol. Its IUPAC name is 1-ethyl-6-hydroxy-4-methyl-2-oxo-5-[4-[(5Z)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]butanoyl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name1-ethyl-6-hydroxy-4-methyl-2-oxo-5-[4-[(5Z)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]butanoyl]pyridine-3-carbonitrile
PubChem CID19115183
Molecular FormulaC21H19N3O4S3
Molecular Weight473.60 g/mol
Exact Mass473.05
IUPAC Name1-ethyl-6-hydroxy-4-methyl-2-oxo-5-[4-[(5Z)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]butanoyl]pyridine-3-carbonitrile
SMILESCCn1c(O)c(C(=O)CCCN2C(=O)/C(=C/c3cccs3)SC2=S)c(C)c(C#N)c1=O
InChIInChI=1S/C21H19N3O4S3/c1-3-23-18(26)14(11-22)12(2)17(20(23)28)15(25)7-4-8-24-19(27)16(31-21(24)29)10-13-6-5-9-30-13/h5-6,9-10,28H,3-4,7-8H2,1-2H3/b16-10-
InChIKeyWEBDALGLDLBXCH-YBEGLDIGSA-N
XLogP3.68
TPSA103.40 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.60
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-6-hydroxy-4-methyl-2-oxo-5-[4-[(5Z)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]butanoyl]pyridine-3-carbonitrile?
The IUPAC name of 1-ethyl-6-hydroxy-4-methyl-2-oxo-5-[4-[(5Z)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]butanoyl]pyridine-3-carbonitrile (CID 19115183) is 1-ethyl-6-hydroxy-4-methyl-2-oxo-5-[4-[(5Z)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]butanoyl]pyridine-3-carbonitrile.
What is the SMILES notation for 1-ethyl-6-hydroxy-4-methyl-2-oxo-5-[4-[(5Z)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]butanoyl]pyridine-3-carbonitrile?
The canonical SMILES for 1-ethyl-6-hydroxy-4-methyl-2-oxo-5-[4-[(5Z)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]butanoyl]pyridine-3-carbonitrile is CCn1c(O)c(C(=O)CCCN2C(=O)/C(=C/c3cccs3)SC2=S)c(C)c(C#N)c1=O.
What is the InChIKey of 1-ethyl-6-hydroxy-4-methyl-2-oxo-5-[4-[(5Z)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]butanoyl]pyridine-3-carbonitrile?
The InChIKey is WEBDALGLDLBXCH-YBEGLDIGSA-N. The full InChI is InChI=1S/C21H19N3O4S3/c1-3-23-18(26)14(11-22)12(2)17(20(23)28)15(25)7-4-8-24-19(27)16(31-21(24)29)10-13-6-5-9-30-13/h5-6,9-10,28H,3-4,7-8H2,1-2H3/b16-10-.
What are the key properties of 1-ethyl-6-hydroxy-4-methyl-2-oxo-5-[4-[(5Z)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]butanoyl]pyridine-3-carbonitrile?
1-ethyl-6-hydroxy-4-methyl-2-oxo-5-[4-[(5Z)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]butanoyl]pyridine-3-carbonitrile has a molecular weight of 473.60 g/mol, XLogP of 3.68, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-6-hydroxy-4-methyl-2-oxo-5-[4-[(5Z)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]butanoyl]pyridine-3-carbonitrile is sourced from PubChem (CID 19115183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).