3-[(2E)-2-[[2-[4-methoxy-3-(1-methylpyrazol-3-yl)phenyl]-1-methylquinolin-1-ium-4-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid

C32H31N4O4S2+ — CID 59832362

About 3-[(2E)-2-[[2-[4-methoxy-3-(1-methylpyrazol-3-yl)phenyl]-1-methylquinolin-1-ium-4-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid

3-[(2E)-2-[[2-[4-methoxy-3-(1-methylpyrazol-3-yl)phenyl]-1-methylquinolin-1-ium-4-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid (PubChem CID 59832362) has the molecular formula C32H31N4O4S2+ and a molecular weight of 599.76 g/mol. Its IUPAC name is 3-[(2E)-2-[[2-[4-methoxy-3-(1-methylpyrazol-3-yl)phenyl]-1-methylquinolin-1-ium-4-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid.

Molecular Properties

• Compound Name: 3-[(2E)-2-[[2-[4-methoxy-3-(1-methylpyrazol-3-yl)phenyl]-1-methylquinolin-1-ium-4-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid
• PubChem CID: 59832362
• Molecular Formula: C32H31N4O4S2+
• Molecular Weight: 599.76 g/mol
• Exact Mass: 599.18
• IUPAC Name: 3-[(2E)-2-[[2-[4-methoxy-3-(1-methylpyrazol-3-yl)phenyl]-1-methylquinolin-1-ium-4-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid
• SMILES: COc1ccc(-c2cc(/C=C3/Sc4ccccc4N3CCCS(=O)(=O)O)c3ccccc3[n+]2C)cc1-c1ccn(C)n1
• InChI: InChI=1S/C32H30N4O4S2/c1-34-17-15-26(33-34)25-19-22(13-14-30(25)40-3)29-20-23(24-9-4-5-10-27(24)35(29)2)21-32-36(16-8-18-42(37,38)39)28-11-6-7-12-31(28)41-32/h4-7,9-15,17,19-21H,8,16,18H2,1-3H3/p+1
• InChIKey: BKNVEZGZXFIBAP-UHFFFAOYSA-O
• XLogP: 5.93
• TPSA: 88.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.76
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(2E)-2-[[2-[4-methoxy-3-(1-methylpyrazol-3-yl)phenyl]-1-methylquinolin-1-ium-4-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid?

The IUPAC name of 3-[(2E)-2-[[2-[4-methoxy-3-(1-methylpyrazol-3-yl)phenyl]-1-methylquinolin-1-ium-4-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid (CID 59832362) is 3-[(2E)-2-[[2-[4-methoxy-3-(1-methylpyrazol-3-yl)phenyl]-1-methylquinolin-1-ium-4-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid.

What is the SMILES notation for 3-[(2E)-2-[[2-[4-methoxy-3-(1-methylpyrazol-3-yl)phenyl]-1-methylquinolin-1-ium-4-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid?

The canonical SMILES for 3-[(2E)-2-[[2-[4-methoxy-3-(1-methylpyrazol-3-yl)phenyl]-1-methylquinolin-1-ium-4-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid is COc1ccc(-c2cc(/C=C3/Sc4ccccc4N3CCCS(=O)(=O)O)c3ccccc3[n+]2C)cc1-c1ccn(C)n1.

What is the InChIKey of 3-[(2E)-2-[[2-[4-methoxy-3-(1-methylpyrazol-3-yl)phenyl]-1-methylquinolin-1-ium-4-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid?

The InChIKey is BKNVEZGZXFIBAP-UHFFFAOYSA-O. The full InChI is InChI=1S/C32H30N4O4S2/c1-34-17-15-26(33-34)25-19-22(13-14-30(25)40-3)29-20-23(24-9-4-5-10-27(24)35(29)2)21-32-36(16-8-18-42(37,38)39)28-11-6-7-12-31(28)41-32/h4-7,9-15,17,19-21H,8,16,18H2,1-3H3/p+1.

What are the key properties of 3-[(2E)-2-[[2-[4-methoxy-3-(1-methylpyrazol-3-yl)phenyl]-1-methylquinolin-1-ium-4-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid?

3-[(2E)-2-[[2-[4-methoxy-3-(1-methylpyrazol-3-yl)phenyl]-1-methylquinolin-1-ium-4-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid has a molecular weight of 599.76 g/mol, XLogP of 5.93, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2E)-2-[[2-[4-methoxy-3-(1-methylpyrazol-3-yl)phenyl]-1-methylquinolin-1-ium-4-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid is sourced from PubChem (CID 59832362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).