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

C20H17N3O4S3 — CID 19115052

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

6-hydroxy-1,4-dimethyl-2-oxo-5-[4-[(5Z)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]butanoyl]pyridine-3-carbonitrile (PubChem CID 19115052) has the molecular formula C20H17N3O4S3 and a molecular weight of 459.57 g/mol. Its IUPAC name is 6-hydroxy-1,4-dimethyl-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 Name: 6-hydroxy-1,4-dimethyl-2-oxo-5-[4-[(5Z)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]butanoyl]pyridine-3-carbonitrile
• PubChem CID: 19115052
• Molecular Formula: C20H17N3O4S3
• Molecular Weight: 459.57 g/mol
• Exact Mass: 459.04
• IUPAC Name: 6-hydroxy-1,4-dimethyl-2-oxo-5-[4-[(5Z)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]butanoyl]pyridine-3-carbonitrile
• SMILES: Cc1c(C(=O)CCCN2C(=O)/C(=C/c3cccs3)SC2=S)c(O)n(C)c(=O)c1C#N
• InChI: InChI=1S/C20H17N3O4S3/c1-11-13(10-21)17(25)22(2)19(27)16(11)14(24)6-3-7-23-18(26)15(30-20(23)28)9-12-5-4-8-29-12/h4-5,8-9,27H,3,6-7H2,1-2H3/b15-9-
• InChIKey: HKKHLPOQPRRAHS-DHDCSXOGSA-N
• XLogP: 3.20
• TPSA: 103.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	459.57
LogP ≤ 5	3.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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'}

Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-1,4-dimethyl-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 6-hydroxy-1,4-dimethyl-2-oxo-5-[4-[(5Z)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]butanoyl]pyridine-3-carbonitrile (CID 19115052) is 6-hydroxy-1,4-dimethyl-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 6-hydroxy-1,4-dimethyl-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 6-hydroxy-1,4-dimethyl-2-oxo-5-[4-[(5Z)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]butanoyl]pyridine-3-carbonitrile is Cc1c(C(=O)CCCN2C(=O)/C(=C/c3cccs3)SC2=S)c(O)n(C)c(=O)c1C#N.

What is the InChIKey of 6-hydroxy-1,4-dimethyl-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 HKKHLPOQPRRAHS-DHDCSXOGSA-N. The full InChI is InChI=1S/C20H17N3O4S3/c1-11-13(10-21)17(25)22(2)19(27)16(11)14(24)6-3-7-23-18(26)15(30-20(23)28)9-12-5-4-8-29-12/h4-5,8-9,27H,3,6-7H2,1-2H3/b15-9-.

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

6-hydroxy-1,4-dimethyl-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 459.57 g/mol, XLogP of 3.20, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-hydroxy-1,4-dimethyl-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 19115052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).