6-hydroxy-5-[4-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoyl]-4-methyl-2-oxo-1-pentylpyridine-3-carbonitrile

C27H29N3O5S2 — CID 19115595

About 6-hydroxy-5-[4-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoyl]-4-methyl-2-oxo-1-pentylpyridine-3-carbonitrile

6-hydroxy-5-[4-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoyl]-4-methyl-2-oxo-1-pentylpyridine-3-carbonitrile (PubChem CID 19115595) has the molecular formula C27H29N3O5S2 and a molecular weight of 539.68 g/mol. Its IUPAC name is 6-hydroxy-5-[4-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoyl]-4-methyl-2-oxo-1-pentylpyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 6-hydroxy-5-[4-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoyl]-4-methyl-2-oxo-1-pentylpyridine-3-carbonitrile
• PubChem CID: 19115595
• Molecular Formula: C27H29N3O5S2
• Molecular Weight: 539.68 g/mol
• Exact Mass: 539.15
• IUPAC Name: 6-hydroxy-5-[4-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoyl]-4-methyl-2-oxo-1-pentylpyridine-3-carbonitrile
• SMILES: CCCCCn1c(O)c(C(=O)CCCN2C(=O)/C(=C/c3ccc(OC)cc3)SC2=S)c(C)c(C#N)c1=O
• InChI: InChI=1S/C27H29N3O5S2/c1-4-5-6-13-29-24(32)20(16-28)17(2)23(26(29)34)21(31)8-7-14-30-25(33)22(37-27(30)36)15-18-9-11-19(35-3)12-10-18/h9-12,15,34H,4-8,13-14H2,1-3H3/b22-15-
• InChIKey: UUFMUQBJROMDHD-JCMHNJIXSA-N
• XLogP: 4.80
• TPSA: 112.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.68
LogP ≤ 5	4.80
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': '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 6-hydroxy-5-[4-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoyl]-4-methyl-2-oxo-1-pentylpyridine-3-carbonitrile?

The IUPAC name of 6-hydroxy-5-[4-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoyl]-4-methyl-2-oxo-1-pentylpyridine-3-carbonitrile (CID 19115595) is 6-hydroxy-5-[4-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoyl]-4-methyl-2-oxo-1-pentylpyridine-3-carbonitrile.

What is the SMILES notation for 6-hydroxy-5-[4-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoyl]-4-methyl-2-oxo-1-pentylpyridine-3-carbonitrile?

The canonical SMILES for 6-hydroxy-5-[4-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoyl]-4-methyl-2-oxo-1-pentylpyridine-3-carbonitrile is CCCCCn1c(O)c(C(=O)CCCN2C(=O)/C(=C/c3ccc(OC)cc3)SC2=S)c(C)c(C#N)c1=O.

What is the InChIKey of 6-hydroxy-5-[4-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoyl]-4-methyl-2-oxo-1-pentylpyridine-3-carbonitrile?

The InChIKey is UUFMUQBJROMDHD-JCMHNJIXSA-N. The full InChI is InChI=1S/C27H29N3O5S2/c1-4-5-6-13-29-24(32)20(16-28)17(2)23(26(29)34)21(31)8-7-14-30-25(33)22(37-27(30)36)15-18-9-11-19(35-3)12-10-18/h9-12,15,34H,4-8,13-14H2,1-3H3/b22-15-.

What are the key properties of 6-hydroxy-5-[4-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoyl]-4-methyl-2-oxo-1-pentylpyridine-3-carbonitrile?

6-hydroxy-5-[4-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoyl]-4-methyl-2-oxo-1-pentylpyridine-3-carbonitrile has a molecular weight of 539.68 g/mol, XLogP of 4.80, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-hydroxy-5-[4-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoyl]-4-methyl-2-oxo-1-pentylpyridine-3-carbonitrile is sourced from PubChem (CID 19115595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).