3-[(2Z)-2-[(2E)-2-[3-prop-2-enyl-2,4-bis(sulfanylidene)-1,3-thiazolidin-5-ylidene]ethylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid

C18H18N2O3S5 — CID 44569595

About 3-[(2Z)-2-[(2E)-2-[3-prop-2-enyl-2,4-bis(sulfanylidene)-1,3-thiazolidin-5-ylidene]ethylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid

3-[(2Z)-2-[(2E)-2-[3-prop-2-enyl-2,4-bis(sulfanylidene)-1,3-thiazolidin-5-ylidene]ethylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid (PubChem CID 44569595) has the molecular formula C18H18N2O3S5 and a molecular weight of 470.69 g/mol. Its IUPAC name is 3-[(2Z)-2-[(2E)-2-[3-prop-2-enyl-2,4-bis(sulfanylidene)-1,3-thiazolidin-5-ylidene]ethylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid.

Molecular Properties

• Compound Name: 3-[(2Z)-2-[(2E)-2-[3-prop-2-enyl-2,4-bis(sulfanylidene)-1,3-thiazolidin-5-ylidene]ethylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid
• PubChem CID: 44569595
• Molecular Formula: C18H18N2O3S5
• Molecular Weight: 470.69 g/mol
• Exact Mass: 469.99
• IUPAC Name: 3-[(2Z)-2-[(2E)-2-[3-prop-2-enyl-2,4-bis(sulfanylidene)-1,3-thiazolidin-5-ylidene]ethylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid
• SMILES: C=CCN1C(=S)S/C(=C/C=C2\Sc3ccccc3N2CCCS(=O)(=O)O)C1=S
• InChI: InChI=1S/C18H18N2O3S5/c1-2-10-20-17(24)15(27-18(20)25)8-9-16-19(11-5-12-28(21,22)23)13-6-3-4-7-14(13)26-16/h2-4,6-9H,1,5,10-12H2,(H,21,22,23)/b15-8+,16-9-
• InChIKey: NYMYOZAOTKGZHE-MICXRRPDSA-N
• XLogP: 4.45
• TPSA: 60.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	470.69
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(2Z)-2-[(2E)-2-[3-prop-2-enyl-2,4-bis(sulfanylidene)-1,3-thiazolidin-5-ylidene]ethylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid?

The IUPAC name of 3-[(2Z)-2-[(2E)-2-[3-prop-2-enyl-2,4-bis(sulfanylidene)-1,3-thiazolidin-5-ylidene]ethylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid (CID 44569595) is 3-[(2Z)-2-[(2E)-2-[3-prop-2-enyl-2,4-bis(sulfanylidene)-1,3-thiazolidin-5-ylidene]ethylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid.

What is the SMILES notation for 3-[(2Z)-2-[(2E)-2-[3-prop-2-enyl-2,4-bis(sulfanylidene)-1,3-thiazolidin-5-ylidene]ethylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid?

The canonical SMILES for 3-[(2Z)-2-[(2E)-2-[3-prop-2-enyl-2,4-bis(sulfanylidene)-1,3-thiazolidin-5-ylidene]ethylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid is C=CCN1C(=S)S/C(=C/C=C2\Sc3ccccc3N2CCCS(=O)(=O)O)C1=S.

What is the InChIKey of 3-[(2Z)-2-[(2E)-2-[3-prop-2-enyl-2,4-bis(sulfanylidene)-1,3-thiazolidin-5-ylidene]ethylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid?

The InChIKey is NYMYOZAOTKGZHE-MICXRRPDSA-N. The full InChI is InChI=1S/C18H18N2O3S5/c1-2-10-20-17(24)15(27-18(20)25)8-9-16-19(11-5-12-28(21,22)23)13-6-3-4-7-14(13)26-16/h2-4,6-9H,1,5,10-12H2,(H,21,22,23)/b15-8+,16-9-.

What are the key properties of 3-[(2Z)-2-[(2E)-2-[3-prop-2-enyl-2,4-bis(sulfanylidene)-1,3-thiazolidin-5-ylidene]ethylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid?

3-[(2Z)-2-[(2E)-2-[3-prop-2-enyl-2,4-bis(sulfanylidene)-1,3-thiazolidin-5-ylidene]ethylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid has a molecular weight of 470.69 g/mol, XLogP of 4.45, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2Z)-2-[(2E)-2-[3-prop-2-enyl-2,4-bis(sulfanylidene)-1,3-thiazolidin-5-ylidene]ethylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid is sourced from PubChem (CID 44569595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).