(2,5-dioxopyrrolidin-1-yl) 5-[4-[(E,3Z)-3-(3-methyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]quinolin-1-ium-1-yl]pentanoate

C29H28N3O4S+ — CID 53468574

About (2,5-dioxopyrrolidin-1-yl) 5-[4-[(E,3Z)-3-(3-methyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]quinolin-1-ium-1-yl]pentanoate

(2,5-dioxopyrrolidin-1-yl) 5-[4-[(E,3Z)-3-(3-methyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]quinolin-1-ium-1-yl]pentanoate (PubChem CID 53468574) has the molecular formula C29H28N3O4S+ and a molecular weight of 514.63 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 5-[4-[(E,3Z)-3-(3-methyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]quinolin-1-ium-1-yl]pentanoate.

Molecular Properties

• Compound Name: (2,5-dioxopyrrolidin-1-yl) 5-[4-[(E,3Z)-3-(3-methyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]quinolin-1-ium-1-yl]pentanoate
• PubChem CID: 53468574
• Molecular Formula: C29H28N3O4S+
• Molecular Weight: 514.63 g/mol
• Exact Mass: 514.18
• IUPAC Name: (2,5-dioxopyrrolidin-1-yl) 5-[4-[(E,3Z)-3-(3-methyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]quinolin-1-ium-1-yl]pentanoate
• SMILES: CN1/C(=C/C=C/c2cc[n+](CCCCC(=O)ON3C(=O)CCC3=O)c3ccccc23)Sc2ccccc21
• InChI: InChI=1S/C29H28N3O4S/c1-30-24-12-4-5-13-25(24)37-28(30)14-8-9-21-18-20-31(23-11-3-2-10-22(21)23)19-7-6-15-29(35)36-32-26(33)16-17-27(32)34/h2-5,8-14,18,20H,6-7,15-17,19H2,1H3/q+1
• InChIKey: YFPZYHZCGSSBQM-UHFFFAOYSA-N
• XLogP: 5.00
• TPSA: 70.80 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.63
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 5-[4-[(E,3Z)-3-(3-methyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]quinolin-1-ium-1-yl]pentanoate?

The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 5-[4-[(E,3Z)-3-(3-methyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]quinolin-1-ium-1-yl]pentanoate (CID 53468574) is (2,5-dioxopyrrolidin-1-yl) 5-[4-[(E,3Z)-3-(3-methyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]quinolin-1-ium-1-yl]pentanoate.

What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 5-[4-[(E,3Z)-3-(3-methyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]quinolin-1-ium-1-yl]pentanoate?

The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 5-[4-[(E,3Z)-3-(3-methyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]quinolin-1-ium-1-yl]pentanoate is CN1/C(=C/C=C/c2cc[n+](CCCCC(=O)ON3C(=O)CCC3=O)c3ccccc23)Sc2ccccc21.

What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 5-[4-[(E,3Z)-3-(3-methyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]quinolin-1-ium-1-yl]pentanoate?

The InChIKey is YFPZYHZCGSSBQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N3O4S/c1-30-24-12-4-5-13-25(24)37-28(30)14-8-9-21-18-20-31(23-11-3-2-10-22(21)23)19-7-6-15-29(35)36-32-26(33)16-17-27(32)34/h2-5,8-14,18,20H,6-7,15-17,19H2,1H3/q+1.

What are the key properties of (2,5-dioxopyrrolidin-1-yl) 5-[4-[(E,3Z)-3-(3-methyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]quinolin-1-ium-1-yl]pentanoate?

(2,5-dioxopyrrolidin-1-yl) 5-[4-[(E,3Z)-3-(3-methyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]quinolin-1-ium-1-yl]pentanoate has a molecular weight of 514.63 g/mol, XLogP of 5.00, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2,5-dioxopyrrolidin-1-yl) 5-[4-[(E,3Z)-3-(3-methyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]quinolin-1-ium-1-yl]pentanoate is sourced from PubChem (CID 53468574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).