methyl (2Z)-2-[3-(1,3-benzothiazol-2-yl)-4-methyl-2-oxo-3aH-imidazo[1,2-a]quinolin-1-ylidene]acetate

C22H17N3O3S — CID 122208667

About methyl (2Z)-2-[3-(1,3-benzothiazol-2-yl)-4-methyl-2-oxo-3aH-imidazo[1,2-a]quinolin-1-ylidene]acetate

methyl (2Z)-2-[3-(1,3-benzothiazol-2-yl)-4-methyl-2-oxo-3aH-imidazo[1,2-a]quinolin-1-ylidene]acetate (PubChem CID 122208667) has the molecular formula C22H17N3O3S and a molecular weight of 403.46 g/mol. Its IUPAC name is methyl (2Z)-2-[3-(1,3-benzothiazol-2-yl)-4-methyl-2-oxo-3aH-imidazo[1,2-a]quinolin-1-ylidene]acetate.

Molecular Properties

• Compound Name: methyl (2Z)-2-[3-(1,3-benzothiazol-2-yl)-4-methyl-2-oxo-3aH-imidazo[1,2-a]quinolin-1-ylidene]acetate
• PubChem CID: 122208667
• Molecular Formula: C22H17N3O3S
• Molecular Weight: 403.46 g/mol
• Exact Mass: 403.10
• IUPAC Name: methyl (2Z)-2-[3-(1,3-benzothiazol-2-yl)-4-methyl-2-oxo-3aH-imidazo[1,2-a]quinolin-1-ylidene]acetate
• SMILES: COC(=O)/C=C1/C(=O)N(c2nc3ccccc3s2)C2C(C)=Cc3ccccc3N12
• InChI: InChI=1S/C22H17N3O3S/c1-13-11-14-7-3-5-9-16(14)24-17(12-19(26)28-2)21(27)25(20(13)24)22-23-15-8-4-6-10-18(15)29-22/h3-12,20H,1-2H3/b17-12-
• InChIKey: OZWWOEBHTULTAA-ATVHPVEESA-N
• XLogP: 3.95
• TPSA: 62.74 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	403.46
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (2Z)-2-[3-(1,3-benzothiazol-2-yl)-4-methyl-2-oxo-3aH-imidazo[1,2-a]quinolin-1-ylidene]acetate?

The IUPAC name of methyl (2Z)-2-[3-(1,3-benzothiazol-2-yl)-4-methyl-2-oxo-3aH-imidazo[1,2-a]quinolin-1-ylidene]acetate (CID 122208667) is methyl (2Z)-2-[3-(1,3-benzothiazol-2-yl)-4-methyl-2-oxo-3aH-imidazo[1,2-a]quinolin-1-ylidene]acetate.

What is the SMILES notation for methyl (2Z)-2-[3-(1,3-benzothiazol-2-yl)-4-methyl-2-oxo-3aH-imidazo[1,2-a]quinolin-1-ylidene]acetate?

The canonical SMILES for methyl (2Z)-2-[3-(1,3-benzothiazol-2-yl)-4-methyl-2-oxo-3aH-imidazo[1,2-a]quinolin-1-ylidene]acetate is COC(=O)/C=C1/C(=O)N(c2nc3ccccc3s2)C2C(C)=Cc3ccccc3N12.

What is the InChIKey of methyl (2Z)-2-[3-(1,3-benzothiazol-2-yl)-4-methyl-2-oxo-3aH-imidazo[1,2-a]quinolin-1-ylidene]acetate?

The InChIKey is OZWWOEBHTULTAA-ATVHPVEESA-N. The full InChI is InChI=1S/C22H17N3O3S/c1-13-11-14-7-3-5-9-16(14)24-17(12-19(26)28-2)21(27)25(20(13)24)22-23-15-8-4-6-10-18(15)29-22/h3-12,20H,1-2H3/b17-12-.

What are the key properties of methyl (2Z)-2-[3-(1,3-benzothiazol-2-yl)-4-methyl-2-oxo-3aH-imidazo[1,2-a]quinolin-1-ylidene]acetate?

methyl (2Z)-2-[3-(1,3-benzothiazol-2-yl)-4-methyl-2-oxo-3aH-imidazo[1,2-a]quinolin-1-ylidene]acetate has a molecular weight of 403.46 g/mol, XLogP of 3.95, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2Z)-2-[3-(1,3-benzothiazol-2-yl)-4-methyl-2-oxo-3aH-imidazo[1,2-a]quinolin-1-ylidene]acetate is sourced from PubChem (CID 122208667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).