[2-[(E,4E)-2-[(E)-2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-4-(3-methyl-1,3-benzothiazol-2-ylidene)but-2-enoyl]phenyl] acetate

C30H25N2O3S2+ — CID 45155775

About [2-[(E,4E)-2-[(E)-2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-4-(3-methyl-1,3-benzothiazol-2-ylidene)but-2-enoyl]phenyl] acetate

[2-[(E,4E)-2-[(E)-2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-4-(3-methyl-1,3-benzothiazol-2-ylidene)but-2-enoyl]phenyl] acetate (PubChem CID 45155775) has the molecular formula C30H25N2O3S2+ and a molecular weight of 525.68 g/mol. Its IUPAC name is [2-[(E,4E)-2-[(E)-2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-4-(3-methyl-1,3-benzothiazol-2-ylidene)but-2-enoyl]phenyl] acetate.

Molecular Properties

• Compound Name: [2-[(E,4E)-2-[(E)-2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-4-(3-methyl-1,3-benzothiazol-2-ylidene)but-2-enoyl]phenyl] acetate
• PubChem CID: 45155775
• Molecular Formula: C30H25N2O3S2+
• Molecular Weight: 525.68 g/mol
• Exact Mass: 525.13
• IUPAC Name: [2-[(E,4E)-2-[(E)-2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-4-(3-methyl-1,3-benzothiazol-2-ylidene)but-2-enoyl]phenyl] acetate
• SMILES: CC(=O)Oc1ccccc1C(=O)C(/C=C/c1sc2ccccc2[n+]1C)=C/C=C1/Sc2ccccc2N1C
• InChI: InChI=1S/C30H25N2O3S2/c1-20(33)35-25-13-7-4-10-22(25)30(34)21(16-18-28-31(2)23-11-5-8-14-26(23)36-28)17-19-29-32(3)24-12-6-9-15-27(24)37-29/h4-19H,1-3H3/q+1
• InChIKey: PIMKVSIEIFEFQU-UHFFFAOYSA-N
• XLogP: 6.56
• TPSA: 50.49 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.68
LogP ≤ 5	6.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[(E,4E)-2-[(E)-2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-4-(3-methyl-1,3-benzothiazol-2-ylidene)but-2-enoyl]phenyl] acetate?

The IUPAC name of [2-[(E,4E)-2-[(E)-2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-4-(3-methyl-1,3-benzothiazol-2-ylidene)but-2-enoyl]phenyl] acetate (CID 45155775) is [2-[(E,4E)-2-[(E)-2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-4-(3-methyl-1,3-benzothiazol-2-ylidene)but-2-enoyl]phenyl] acetate.

What is the SMILES notation for [2-[(E,4E)-2-[(E)-2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-4-(3-methyl-1,3-benzothiazol-2-ylidene)but-2-enoyl]phenyl] acetate?

The canonical SMILES for [2-[(E,4E)-2-[(E)-2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-4-(3-methyl-1,3-benzothiazol-2-ylidene)but-2-enoyl]phenyl] acetate is CC(=O)Oc1ccccc1C(=O)C(/C=C/c1sc2ccccc2[n+]1C)=C/C=C1/Sc2ccccc2N1C.

What is the InChIKey of [2-[(E,4E)-2-[(E)-2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-4-(3-methyl-1,3-benzothiazol-2-ylidene)but-2-enoyl]phenyl] acetate?

The InChIKey is PIMKVSIEIFEFQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25N2O3S2/c1-20(33)35-25-13-7-4-10-22(25)30(34)21(16-18-28-31(2)23-11-5-8-14-26(23)36-28)17-19-29-32(3)24-12-6-9-15-27(24)37-29/h4-19H,1-3H3/q+1.

What are the key properties of [2-[(E,4E)-2-[(E)-2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-4-(3-methyl-1,3-benzothiazol-2-ylidene)but-2-enoyl]phenyl] acetate?

[2-[(E,4E)-2-[(E)-2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-4-(3-methyl-1,3-benzothiazol-2-ylidene)but-2-enoyl]phenyl] acetate has a molecular weight of 525.68 g/mol, XLogP of 6.56, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(E,4E)-2-[(E)-2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-4-(3-methyl-1,3-benzothiazol-2-ylidene)but-2-enoyl]phenyl] acetate is sourced from PubChem (CID 45155775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).