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

C28H25N3O6S3 — CID 19118259

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

1-[2-(3,4-dimethoxyphenyl)ethyl]-6-hydroxy-4-methyl-2-oxo-5-[3-[(5Z)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]propanoyl]pyridine-3-carbonitrile (PubChem CID 19118259) has the molecular formula C28H25N3O6S3 and a molecular weight of 595.72 g/mol. Its IUPAC name is 1-[2-(3,4-dimethoxyphenyl)ethyl]-6-hydroxy-4-methyl-2-oxo-5-[3-[(5Z)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]propanoyl]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 1-[2-(3,4-dimethoxyphenyl)ethyl]-6-hydroxy-4-methyl-2-oxo-5-[3-[(5Z)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]propanoyl]pyridine-3-carbonitrile
• PubChem CID: 19118259
• Molecular Formula: C28H25N3O6S3
• Molecular Weight: 595.72 g/mol
• Exact Mass: 595.09
• IUPAC Name: 1-[2-(3,4-dimethoxyphenyl)ethyl]-6-hydroxy-4-methyl-2-oxo-5-[3-[(5Z)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]propanoyl]pyridine-3-carbonitrile
• SMILES: COc1ccc(CCn2c(O)c(C(=O)CCN3C(=O)/C(=C/c4cccs4)SC3=S)c(C)c(C#N)c2=O)cc1OC
• InChI: InChI=1S/C28H25N3O6S3/c1-16-19(15-29)25(33)30(10-8-17-6-7-21(36-2)22(13-17)37-3)27(35)24(16)20(32)9-11-31-26(34)23(40-28(31)38)14-18-5-4-12-39-18/h4-7,12-14,35H,8-11H2,1-3H3/b23-14-
• InChIKey: KDKQITBBXOAEFK-UCQKPKSFSA-N
• XLogP: 4.53
• TPSA: 121.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.72
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

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

The IUPAC name of 1-[2-(3,4-dimethoxyphenyl)ethyl]-6-hydroxy-4-methyl-2-oxo-5-[3-[(5Z)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]propanoyl]pyridine-3-carbonitrile (CID 19118259) is 1-[2-(3,4-dimethoxyphenyl)ethyl]-6-hydroxy-4-methyl-2-oxo-5-[3-[(5Z)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]propanoyl]pyridine-3-carbonitrile.

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

The canonical SMILES for 1-[2-(3,4-dimethoxyphenyl)ethyl]-6-hydroxy-4-methyl-2-oxo-5-[3-[(5Z)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]propanoyl]pyridine-3-carbonitrile is COc1ccc(CCn2c(O)c(C(=O)CCN3C(=O)/C(=C/c4cccs4)SC3=S)c(C)c(C#N)c2=O)cc1OC.

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

The InChIKey is KDKQITBBXOAEFK-UCQKPKSFSA-N. The full InChI is InChI=1S/C28H25N3O6S3/c1-16-19(15-29)25(33)30(10-8-17-6-7-21(36-2)22(13-17)37-3)27(35)24(16)20(32)9-11-31-26(34)23(40-28(31)38)14-18-5-4-12-39-18/h4-7,12-14,35H,8-11H2,1-3H3/b23-14-.

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

1-[2-(3,4-dimethoxyphenyl)ethyl]-6-hydroxy-4-methyl-2-oxo-5-[3-[(5Z)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]propanoyl]pyridine-3-carbonitrile has a molecular weight of 595.72 g/mol, XLogP of 4.53, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(3,4-dimethoxyphenyl)ethyl]-6-hydroxy-4-methyl-2-oxo-5-[3-[(5Z)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]propanoyl]pyridine-3-carbonitrile is sourced from PubChem (CID 19118259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).