(E)-2-(1,3-benzothiazol-2-yl)-N-[2-[(Z)-2-(1,3-benzothiazol-2-yl)-2-cyano-1-hydroxyethenyl]-4,5-dimethylphenyl]-3-(3,4-dimethylphenyl)-3-hydroxyprop-2-enenitrilium

C36H27N4O2S2+ — CID 177341666

About (E)-2-(1,3-benzothiazol-2-yl)-N-[2-[(Z)-2-(1,3-benzothiazol-2-yl)-2-cyano-1-hydroxyethenyl]-4,5-dimethylphenyl]-3-(3,4-dimethylphenyl)-3-hydroxyprop-2-enenitrilium

(E)-2-(1,3-benzothiazol-2-yl)-N-[2-[(Z)-2-(1,3-benzothiazol-2-yl)-2-cyano-1-hydroxyethenyl]-4,5-dimethylphenyl]-3-(3,4-dimethylphenyl)-3-hydroxyprop-2-enenitrilium (PubChem CID 177341666) has the molecular formula C36H27N4O2S2+ and a molecular weight of 611.77 g/mol. Its IUPAC name is (E)-2-(1,3-benzothiazol-2-yl)-N-[2-[(Z)-2-(1,3-benzothiazol-2-yl)-2-cyano-1-hydroxyethenyl]-4,5-dimethylphenyl]-3-(3,4-dimethylphenyl)-3-hydroxyprop-2-enenitrilium.

Molecular Properties

• Compound Name: (E)-2-(1,3-benzothiazol-2-yl)-N-[2-[(Z)-2-(1,3-benzothiazol-2-yl)-2-cyano-1-hydroxyethenyl]-4,5-dimethylphenyl]-3-(3,4-dimethylphenyl)-3-hydroxyprop-2-enenitrilium
• PubChem CID: 177341666
• Molecular Formula: C36H27N4O2S2+
• Molecular Weight: 611.77 g/mol
• Exact Mass: 611.16
• IUPAC Name: (E)-2-(1,3-benzothiazol-2-yl)-N-[2-[(Z)-2-(1,3-benzothiazol-2-yl)-2-cyano-1-hydroxyethenyl]-4,5-dimethylphenyl]-3-(3,4-dimethylphenyl)-3-hydroxyprop-2-enenitrilium
• SMILES: Cc1ccc(/C(O)=C(/C#[N+]c2cc(C)c(C)cc2/C(O)=C(\C#N)c2nc3ccccc3s2)c2nc3ccccc3s2)cc1C
• InChI: InChI=1S/C36H26N4O2S2/c1-20-13-14-24(15-21(20)2)33(41)27(36-40-29-10-6-8-12-32(29)44-36)19-38-30-17-23(4)22(3)16-25(30)34(42)26(18-37)35-39-28-9-5-7-11-31(28)43-35/h5-17H,1-4H3,(H,39,42)/p+1
• InChIKey: VZNCRJRUMPFXHM-UHFFFAOYSA-O
• XLogP: 10.18
• TPSA: 94.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.77
LogP ≤ 5	10.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-2-(1,3-benzothiazol-2-yl)-N-[2-[(Z)-2-(1,3-benzothiazol-2-yl)-2-cyano-1-hydroxyethenyl]-4,5-dimethylphenyl]-3-(3,4-dimethylphenyl)-3-hydroxyprop-2-enenitrilium?

The IUPAC name of (E)-2-(1,3-benzothiazol-2-yl)-N-[2-[(Z)-2-(1,3-benzothiazol-2-yl)-2-cyano-1-hydroxyethenyl]-4,5-dimethylphenyl]-3-(3,4-dimethylphenyl)-3-hydroxyprop-2-enenitrilium (CID 177341666) is (E)-2-(1,3-benzothiazol-2-yl)-N-[2-[(Z)-2-(1,3-benzothiazol-2-yl)-2-cyano-1-hydroxyethenyl]-4,5-dimethylphenyl]-3-(3,4-dimethylphenyl)-3-hydroxyprop-2-enenitrilium.

What is the SMILES notation for (E)-2-(1,3-benzothiazol-2-yl)-N-[2-[(Z)-2-(1,3-benzothiazol-2-yl)-2-cyano-1-hydroxyethenyl]-4,5-dimethylphenyl]-3-(3,4-dimethylphenyl)-3-hydroxyprop-2-enenitrilium?

The canonical SMILES for (E)-2-(1,3-benzothiazol-2-yl)-N-[2-[(Z)-2-(1,3-benzothiazol-2-yl)-2-cyano-1-hydroxyethenyl]-4,5-dimethylphenyl]-3-(3,4-dimethylphenyl)-3-hydroxyprop-2-enenitrilium is Cc1ccc(/C(O)=C(/C#[N+]c2cc(C)c(C)cc2/C(O)=C(\C#N)c2nc3ccccc3s2)c2nc3ccccc3s2)cc1C.

What is the InChIKey of (E)-2-(1,3-benzothiazol-2-yl)-N-[2-[(Z)-2-(1,3-benzothiazol-2-yl)-2-cyano-1-hydroxyethenyl]-4,5-dimethylphenyl]-3-(3,4-dimethylphenyl)-3-hydroxyprop-2-enenitrilium?

The InChIKey is VZNCRJRUMPFXHM-UHFFFAOYSA-O. The full InChI is InChI=1S/C36H26N4O2S2/c1-20-13-14-24(15-21(20)2)33(41)27(36-40-29-10-6-8-12-32(29)44-36)19-38-30-17-23(4)22(3)16-25(30)34(42)26(18-37)35-39-28-9-5-7-11-31(28)43-35/h5-17H,1-4H3,(H,39,42)/p+1.

What are the key properties of (E)-2-(1,3-benzothiazol-2-yl)-N-[2-[(Z)-2-(1,3-benzothiazol-2-yl)-2-cyano-1-hydroxyethenyl]-4,5-dimethylphenyl]-3-(3,4-dimethylphenyl)-3-hydroxyprop-2-enenitrilium?

(E)-2-(1,3-benzothiazol-2-yl)-N-[2-[(Z)-2-(1,3-benzothiazol-2-yl)-2-cyano-1-hydroxyethenyl]-4,5-dimethylphenyl]-3-(3,4-dimethylphenyl)-3-hydroxyprop-2-enenitrilium has a molecular weight of 611.77 g/mol, XLogP of 10.18, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-2-(1,3-benzothiazol-2-yl)-N-[2-[(Z)-2-(1,3-benzothiazol-2-yl)-2-cyano-1-hydroxyethenyl]-4,5-dimethylphenyl]-3-(3,4-dimethylphenyl)-3-hydroxyprop-2-enenitrilium is sourced from PubChem (CID 177341666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).