[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 perchlorate

C30H25ClN2O7S2 — CID 45155774

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 perchlorate

[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 perchlorate (PubChem CID 45155774) has the molecular formula C30H25ClN2O7S2 and a molecular weight of 625.12 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 perchlorate.

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 perchlorate
• PubChem CID: 45155774
• Molecular Formula: C30H25ClN2O7S2
• Molecular Weight: 625.12 g/mol
• Exact Mass: 624.08
• 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 perchlorate
• SMILES: CC(=O)Oc1ccccc1C(=O)C(/C=C/c1sc2ccccc2[n+]1C)=C/C=C1/Sc2ccccc2N1C.[O-][Cl+3]([O-])([O-])[O-]
• InChI: InChI=1S/C30H25N2O3S2.ClHO4/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;2-1(3,4)5/h4-19H,1-3H3;(H,2,3,4,5)/q+1;/p-1
• InChIKey: QLURYOMPQDKQHR-UHFFFAOYSA-M
• XLogP: 1.80
• TPSA: 142.73 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	625.12
LogP ≤ 5	1.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

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 perchlorate?

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 perchlorate (CID 45155774) 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 perchlorate.

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 perchlorate?

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 perchlorate is CC(=O)Oc1ccccc1C(=O)C(/C=C/c1sc2ccccc2[n+]1C)=C/C=C1/Sc2ccccc2N1C.[O-][Cl+3]([O-])([O-])[O-].

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 perchlorate?

The InChIKey is QLURYOMPQDKQHR-UHFFFAOYSA-M. The full InChI is InChI=1S/C30H25N2O3S2.ClHO4/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;2-1(3,4)5/h4-19H,1-3H3;(H,2,3,4,5)/q+1;/p-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 perchlorate?

[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 perchlorate has a molecular weight of 625.12 g/mol, XLogP of 1.80, 6 rotatable bonds, 0 hydrogen bond donors, and 10 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 perchlorate is sourced from PubChem (CID 45155774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).