2-[3-[6-chloro-3-oxo-4-(3-phenoxypropyl)-1,4-benzoxazin-8-yl]-5,6-dihydroimidazo[2,1-b][1,3]thiazol-2-yl]acetic acid;hydrochloride

C24H23Cl2N3O5S — CID 139666239

About 2-[3-[6-chloro-3-oxo-4-(3-phenoxypropyl)-1,4-benzoxazin-8-yl]-5,6-dihydroimidazo[2,1-b][1,3]thiazol-2-yl]acetic acid;hydrochloride

2-[3-[6-chloro-3-oxo-4-(3-phenoxypropyl)-1,4-benzoxazin-8-yl]-5,6-dihydroimidazo[2,1-b][1,3]thiazol-2-yl]acetic acid;hydrochloride (PubChem CID 139666239) has the molecular formula C24H23Cl2N3O5S and a molecular weight of 536.44 g/mol. Its IUPAC name is 2-[3-[6-chloro-3-oxo-4-(3-phenoxypropyl)-1,4-benzoxazin-8-yl]-5,6-dihydroimidazo[2,1-b][1,3]thiazol-2-yl]acetic acid;hydrochloride.

Molecular Properties

• Compound Name: 2-[3-[6-chloro-3-oxo-4-(3-phenoxypropyl)-1,4-benzoxazin-8-yl]-5,6-dihydroimidazo[2,1-b][1,3]thiazol-2-yl]acetic acid;hydrochloride
• PubChem CID: 139666239
• Molecular Formula: C24H23Cl2N3O5S
• Molecular Weight: 536.44 g/mol
• Exact Mass: 535.07
• IUPAC Name: 2-[3-[6-chloro-3-oxo-4-(3-phenoxypropyl)-1,4-benzoxazin-8-yl]-5,6-dihydroimidazo[2,1-b][1,3]thiazol-2-yl]acetic acid;hydrochloride
• SMILES: Cl.O=C(O)CC1=C(c2cc(Cl)cc3c2OCC(=O)N3CCCOc2ccccc2)N2CCN=C2S1
• InChI: InChI=1S/C24H22ClN3O5S.ClH/c25-15-11-17(22-19(13-21(30)31)34-24-26-7-9-28(22)24)23-18(12-15)27(20(29)14-33-23)8-4-10-32-16-5-2-1-3-6-16;/h1-3,5-6,11-12H,4,7-10,13-14H2,(H,30,31);1H
• InChIKey: KQOLJXOELDINJH-UHFFFAOYSA-N
• XLogP: 4.52
• TPSA: 91.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.44
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[6-chloro-3-oxo-4-(3-phenoxypropyl)-1,4-benzoxazin-8-yl]-5,6-dihydroimidazo[2,1-b][1,3]thiazol-2-yl]acetic acid;hydrochloride?

The IUPAC name of 2-[3-[6-chloro-3-oxo-4-(3-phenoxypropyl)-1,4-benzoxazin-8-yl]-5,6-dihydroimidazo[2,1-b][1,3]thiazol-2-yl]acetic acid;hydrochloride (CID 139666239) is 2-[3-[6-chloro-3-oxo-4-(3-phenoxypropyl)-1,4-benzoxazin-8-yl]-5,6-dihydroimidazo[2,1-b][1,3]thiazol-2-yl]acetic acid;hydrochloride.

What is the SMILES notation for 2-[3-[6-chloro-3-oxo-4-(3-phenoxypropyl)-1,4-benzoxazin-8-yl]-5,6-dihydroimidazo[2,1-b][1,3]thiazol-2-yl]acetic acid;hydrochloride?

The canonical SMILES for 2-[3-[6-chloro-3-oxo-4-(3-phenoxypropyl)-1,4-benzoxazin-8-yl]-5,6-dihydroimidazo[2,1-b][1,3]thiazol-2-yl]acetic acid;hydrochloride is Cl.O=C(O)CC1=C(c2cc(Cl)cc3c2OCC(=O)N3CCCOc2ccccc2)N2CCN=C2S1.

What is the InChIKey of 2-[3-[6-chloro-3-oxo-4-(3-phenoxypropyl)-1,4-benzoxazin-8-yl]-5,6-dihydroimidazo[2,1-b][1,3]thiazol-2-yl]acetic acid;hydrochloride?

The InChIKey is KQOLJXOELDINJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClN3O5S.ClH/c25-15-11-17(22-19(13-21(30)31)34-24-26-7-9-28(22)24)23-18(12-15)27(20(29)14-33-23)8-4-10-32-16-5-2-1-3-6-16;/h1-3,5-6,11-12H,4,7-10,13-14H2,(H,30,31);1H.

What are the key properties of 2-[3-[6-chloro-3-oxo-4-(3-phenoxypropyl)-1,4-benzoxazin-8-yl]-5,6-dihydroimidazo[2,1-b][1,3]thiazol-2-yl]acetic acid;hydrochloride?

2-[3-[6-chloro-3-oxo-4-(3-phenoxypropyl)-1,4-benzoxazin-8-yl]-5,6-dihydroimidazo[2,1-b][1,3]thiazol-2-yl]acetic acid;hydrochloride has a molecular weight of 536.44 g/mol, XLogP of 4.52, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[6-chloro-3-oxo-4-(3-phenoxypropyl)-1,4-benzoxazin-8-yl]-5,6-dihydroimidazo[2,1-b][1,3]thiazol-2-yl]acetic acid;hydrochloride is sourced from PubChem (CID 139666239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).