ethyl 1-(acetyloxymethyl)-7,9-difluoro-5-oxo-8-[1-(phenylmethoxycarbonylamino)cyclopropyl]-[1,3]thiazolo[3,2-a]quinoline-4-carboxylate

C28H24F2N2O7S — CID 15670800

About ethyl 1-(acetyloxymethyl)-7,9-difluoro-5-oxo-8-[1-(phenylmethoxycarbonylamino)cyclopropyl]-[1,3]thiazolo[3,2-a]quinoline-4-carboxylate

ethyl 1-(acetyloxymethyl)-7,9-difluoro-5-oxo-8-[1-(phenylmethoxycarbonylamino)cyclopropyl]-[1,3]thiazolo[3,2-a]quinoline-4-carboxylate (PubChem CID 15670800) has the molecular formula C28H24F2N2O7S and a molecular weight of 570.57 g/mol. Its IUPAC name is ethyl 1-(acetyloxymethyl)-7,9-difluoro-5-oxo-8-[1-(phenylmethoxycarbonylamino)cyclopropyl]-[1,3]thiazolo[3,2-a]quinoline-4-carboxylate.

Molecular Properties

• Compound Name: ethyl 1-(acetyloxymethyl)-7,9-difluoro-5-oxo-8-[1-(phenylmethoxycarbonylamino)cyclopropyl]-[1,3]thiazolo[3,2-a]quinoline-4-carboxylate
• PubChem CID: 15670800
• Molecular Formula: C28H24F2N2O7S
• Molecular Weight: 570.57 g/mol
• Exact Mass: 570.13
• IUPAC Name: ethyl 1-(acetyloxymethyl)-7,9-difluoro-5-oxo-8-[1-(phenylmethoxycarbonylamino)cyclopropyl]-[1,3]thiazolo[3,2-a]quinoline-4-carboxylate
• SMILES: CCOC(=O)c1c(=O)c2cc(F)c(C3(NC(=O)OCc4ccccc4)CC3)c(F)c2n2c(COC(C)=O)csc12
• InChI: InChI=1S/C28H24F2N2O7S/c1-3-37-26(35)20-24(34)18-11-19(29)21(22(30)23(18)32-17(13-38-15(2)33)14-40-25(20)32)28(9-10-28)31-27(36)39-12-16-7-5-4-6-8-16/h4-8,11,14H,3,9-10,12-13H2,1-2H3,(H,31,36)
• InChIKey: WSMJDJAQPILNCK-UHFFFAOYSA-N
• XLogP: 4.95
• TPSA: 112.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.57
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(acetyloxymethyl)-7,9-difluoro-5-oxo-8-[1-(phenylmethoxycarbonylamino)cyclopropyl]-[1,3]thiazolo[3,2-a]quinoline-4-carboxylate?

The IUPAC name of ethyl 1-(acetyloxymethyl)-7,9-difluoro-5-oxo-8-[1-(phenylmethoxycarbonylamino)cyclopropyl]-[1,3]thiazolo[3,2-a]quinoline-4-carboxylate (CID 15670800) is ethyl 1-(acetyloxymethyl)-7,9-difluoro-5-oxo-8-[1-(phenylmethoxycarbonylamino)cyclopropyl]-[1,3]thiazolo[3,2-a]quinoline-4-carboxylate.

What is the SMILES notation for ethyl 1-(acetyloxymethyl)-7,9-difluoro-5-oxo-8-[1-(phenylmethoxycarbonylamino)cyclopropyl]-[1,3]thiazolo[3,2-a]quinoline-4-carboxylate?

The canonical SMILES for ethyl 1-(acetyloxymethyl)-7,9-difluoro-5-oxo-8-[1-(phenylmethoxycarbonylamino)cyclopropyl]-[1,3]thiazolo[3,2-a]quinoline-4-carboxylate is CCOC(=O)c1c(=O)c2cc(F)c(C3(NC(=O)OCc4ccccc4)CC3)c(F)c2n2c(COC(C)=O)csc12.

What is the InChIKey of ethyl 1-(acetyloxymethyl)-7,9-difluoro-5-oxo-8-[1-(phenylmethoxycarbonylamino)cyclopropyl]-[1,3]thiazolo[3,2-a]quinoline-4-carboxylate?

The InChIKey is WSMJDJAQPILNCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24F2N2O7S/c1-3-37-26(35)20-24(34)18-11-19(29)21(22(30)23(18)32-17(13-38-15(2)33)14-40-25(20)32)28(9-10-28)31-27(36)39-12-16-7-5-4-6-8-16/h4-8,11,14H,3,9-10,12-13H2,1-2H3,(H,31,36).

What are the key properties of ethyl 1-(acetyloxymethyl)-7,9-difluoro-5-oxo-8-[1-(phenylmethoxycarbonylamino)cyclopropyl]-[1,3]thiazolo[3,2-a]quinoline-4-carboxylate?

ethyl 1-(acetyloxymethyl)-7,9-difluoro-5-oxo-8-[1-(phenylmethoxycarbonylamino)cyclopropyl]-[1,3]thiazolo[3,2-a]quinoline-4-carboxylate has a molecular weight of 570.57 g/mol, XLogP of 4.95, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-(acetyloxymethyl)-7,9-difluoro-5-oxo-8-[1-(phenylmethoxycarbonylamino)cyclopropyl]-[1,3]thiazolo[3,2-a]quinoline-4-carboxylate is sourced from PubChem (CID 15670800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).