3-[(2Z)-2-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-1,3-benzothiazol-3-yl]propane-1-sulfonic acid;pyridine

C21H21N3O4S4 — CID 6398896

About 3-[(2Z)-2-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-1,3-benzothiazol-3-yl]propane-1-sulfonic acid;pyridine

3-[(2Z)-2-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-1,3-benzothiazol-3-yl]propane-1-sulfonic acid;pyridine (PubChem CID 6398896) has the molecular formula C21H21N3O4S4 and a molecular weight of 507.68 g/mol. Its IUPAC name is 3-[(2Z)-2-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-1,3-benzothiazol-3-yl]propane-1-sulfonic acid;pyridine.

Molecular Properties

• Compound Name: 3-[(2Z)-2-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-1,3-benzothiazol-3-yl]propane-1-sulfonic acid;pyridine
• PubChem CID: 6398896
• Molecular Formula: C21H21N3O4S4
• Molecular Weight: 507.68 g/mol
• Exact Mass: 507.04
• IUPAC Name: 3-[(2Z)-2-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-1,3-benzothiazol-3-yl]propane-1-sulfonic acid;pyridine
• SMILES: C=CCN1C(=O)/C(=C2/Sc3ccccc3N2CCCS(=O)(=O)O)SC1=S.c1ccncc1
• InChI: InChI=1S/C16H16N2O4S4.C5H5N/c1-2-8-18-14(19)13(25-16(18)23)15-17(9-5-10-26(20,21)22)11-6-3-4-7-12(11)24-15;1-2-4-6-5-3-1/h2-4,6-7H,1,5,8-10H2,(H,20,21,22);1-5H/b15-13-
• InChIKey: XYPUTIQTFCMVBX-ZDCVYKBASA-N
• XLogP: 4.17
• TPSA: 90.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.68
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	1
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': '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-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-1,3-benzothiazol-3-yl]propane-1-sulfonic acid;pyridine?

The IUPAC name of 3-[(2Z)-2-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-1,3-benzothiazol-3-yl]propane-1-sulfonic acid;pyridine (CID 6398896) is 3-[(2Z)-2-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-1,3-benzothiazol-3-yl]propane-1-sulfonic acid;pyridine.

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

The canonical SMILES for 3-[(2Z)-2-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-1,3-benzothiazol-3-yl]propane-1-sulfonic acid;pyridine is C=CCN1C(=O)/C(=C2/Sc3ccccc3N2CCCS(=O)(=O)O)SC1=S.c1ccncc1.

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

The InChIKey is XYPUTIQTFCMVBX-ZDCVYKBASA-N. The full InChI is InChI=1S/C16H16N2O4S4.C5H5N/c1-2-8-18-14(19)13(25-16(18)23)15-17(9-5-10-26(20,21)22)11-6-3-4-7-12(11)24-15;1-2-4-6-5-3-1/h2-4,6-7H,1,5,8-10H2,(H,20,21,22);1-5H/b15-13-;.

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

3-[(2Z)-2-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-1,3-benzothiazol-3-yl]propane-1-sulfonic acid;pyridine has a molecular weight of 507.68 g/mol, XLogP of 4.17, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2Z)-2-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-1,3-benzothiazol-3-yl]propane-1-sulfonic acid;pyridine is sourced from PubChem (CID 6398896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).