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

C22H21N3O5S3 — CID 19117321

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

1-(3-ethoxypropyl)-6-hydroxy-4-methyl-2-oxo-5-[2-[(5Z)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]acetyl]pyridine-3-carbonitrile (PubChem CID 19117321) has the molecular formula C22H21N3O5S3 and a molecular weight of 503.63 g/mol. Its IUPAC name is 1-(3-ethoxypropyl)-6-hydroxy-4-methyl-2-oxo-5-[2-[(5Z)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]acetyl]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 1-(3-ethoxypropyl)-6-hydroxy-4-methyl-2-oxo-5-[2-[(5Z)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]acetyl]pyridine-3-carbonitrile
• PubChem CID: 19117321
• Molecular Formula: C22H21N3O5S3
• Molecular Weight: 503.63 g/mol
• Exact Mass: 503.06
• IUPAC Name: 1-(3-ethoxypropyl)-6-hydroxy-4-methyl-2-oxo-5-[2-[(5Z)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]acetyl]pyridine-3-carbonitrile
• SMILES: CCOCCCn1c(O)c(C(=O)CN2C(=O)/C(=C/c3cccs3)SC2=S)c(C)c(C#N)c1=O
• InChI: InChI=1S/C22H21N3O5S3/c1-3-30-8-5-7-24-19(27)15(11-23)13(2)18(21(24)29)16(26)12-25-20(28)17(33-22(25)31)10-14-6-4-9-32-14/h4,6,9-10,29H,3,5,7-8,12H2,1-2H3/b17-10-
• InChIKey: KBLLYEYMLXOWCM-YVLHZVERSA-N
• XLogP: 3.31
• TPSA: 112.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.63
LogP ≤ 5	3.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethoxypropyl)-6-hydroxy-4-methyl-2-oxo-5-[2-[(5Z)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]acetyl]pyridine-3-carbonitrile?

The IUPAC name of 1-(3-ethoxypropyl)-6-hydroxy-4-methyl-2-oxo-5-[2-[(5Z)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]acetyl]pyridine-3-carbonitrile (CID 19117321) is 1-(3-ethoxypropyl)-6-hydroxy-4-methyl-2-oxo-5-[2-[(5Z)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]acetyl]pyridine-3-carbonitrile.

What is the SMILES notation for 1-(3-ethoxypropyl)-6-hydroxy-4-methyl-2-oxo-5-[2-[(5Z)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]acetyl]pyridine-3-carbonitrile?

The canonical SMILES for 1-(3-ethoxypropyl)-6-hydroxy-4-methyl-2-oxo-5-[2-[(5Z)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]acetyl]pyridine-3-carbonitrile is CCOCCCn1c(O)c(C(=O)CN2C(=O)/C(=C/c3cccs3)SC2=S)c(C)c(C#N)c1=O.

What is the InChIKey of 1-(3-ethoxypropyl)-6-hydroxy-4-methyl-2-oxo-5-[2-[(5Z)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]acetyl]pyridine-3-carbonitrile?

The InChIKey is KBLLYEYMLXOWCM-YVLHZVERSA-N. The full InChI is InChI=1S/C22H21N3O5S3/c1-3-30-8-5-7-24-19(27)15(11-23)13(2)18(21(24)29)16(26)12-25-20(28)17(33-22(25)31)10-14-6-4-9-32-14/h4,6,9-10,29H,3,5,7-8,12H2,1-2H3/b17-10-.

What are the key properties of 1-(3-ethoxypropyl)-6-hydroxy-4-methyl-2-oxo-5-[2-[(5Z)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]acetyl]pyridine-3-carbonitrile?

1-(3-ethoxypropyl)-6-hydroxy-4-methyl-2-oxo-5-[2-[(5Z)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]acetyl]pyridine-3-carbonitrile has a molecular weight of 503.63 g/mol, XLogP of 3.31, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-ethoxypropyl)-6-hydroxy-4-methyl-2-oxo-5-[2-[(5Z)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]acetyl]pyridine-3-carbonitrile is sourced from PubChem (CID 19117321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).