5-[(5E)-5-[amino(hydroxy)methylidene]-4-imino-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]-3-(4-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one

C17H16N4O2S3 — CID 135799823

About 5-[(5E)-5-[amino(hydroxy)methylidene]-4-imino-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]-3-(4-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one

5-[(5E)-5-[amino(hydroxy)methylidene]-4-imino-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]-3-(4-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 135799823) has the molecular formula C17H16N4O2S3 and a molecular weight of 404.54 g/mol. Its IUPAC name is 5-[(5E)-5-[amino(hydroxy)methylidene]-4-imino-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]-3-(4-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 5-[(5E)-5-[amino(hydroxy)methylidene]-4-imino-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]-3-(4-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 135799823
• Molecular Formula: C17H16N4O2S3
• Molecular Weight: 404.54 g/mol
• Exact Mass: 404.04
• IUPAC Name: 5-[(5E)-5-[amino(hydroxy)methylidene]-4-imino-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]-3-(4-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: [H]/N=c1\c(=C(\N)O)sc(=C2SC(=S)N(c3ccc(C)cc3)C2=O)n1CC=C
• InChI: InChI=1S/C17H16N4O2S3/c1-3-8-20-13(18)11(14(19)22)25-16(20)12-15(23)21(17(24)26-12)10-6-4-9(2)5-7-10/h3-7,18,22H,1,8,19H2,2H3/b14-11+,16-12?,18-13+
• InChIKey: MVXYHERBYQGCBS-TYXYVUIRSA-N
• XLogP: 1.28
• TPSA: 95.34 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	404.54
LogP ≤ 5	1.28
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[(5E)-5-[amino(hydroxy)methylidene]-4-imino-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]-3-(4-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of 5-[(5E)-5-[amino(hydroxy)methylidene]-4-imino-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]-3-(4-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 135799823) is 5-[(5E)-5-[amino(hydroxy)methylidene]-4-imino-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]-3-(4-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

What is the SMILES notation for 5-[(5E)-5-[amino(hydroxy)methylidene]-4-imino-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]-3-(4-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

The canonical SMILES for 5-[(5E)-5-[amino(hydroxy)methylidene]-4-imino-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]-3-(4-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one is [H]/N=c1\c(=C(\N)O)sc(=C2SC(=S)N(c3ccc(C)cc3)C2=O)n1CC=C.

What is the InChIKey of 5-[(5E)-5-[amino(hydroxy)methylidene]-4-imino-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]-3-(4-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is MVXYHERBYQGCBS-TYXYVUIRSA-N. The full InChI is InChI=1S/C17H16N4O2S3/c1-3-8-20-13(18)11(14(19)22)25-16(20)12-15(23)21(17(24)26-12)10-6-4-9(2)5-7-10/h3-7,18,22H,1,8,19H2,2H3/b14-11+,16-12?,18-13+.

What are the key properties of 5-[(5E)-5-[amino(hydroxy)methylidene]-4-imino-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]-3-(4-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

5-[(5E)-5-[amino(hydroxy)methylidene]-4-imino-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]-3-(4-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 404.54 g/mol, XLogP of 1.28, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(5E)-5-[amino(hydroxy)methylidene]-4-imino-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]-3-(4-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 135799823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).