3-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-1-imino-1-oxo-3-[3-(1,3-thiazol-5-yl)phenyl]-1,4-thiazinane-4-carboxamide

C24H21F3N6O3S2 — CID 177255543

About 3-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-1-imino-1-oxo-3-[3-(1,3-thiazol-5-yl)phenyl]-1,4-thiazinane-4-carboxamide

3-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-1-imino-1-oxo-3-[3-(1,3-thiazol-5-yl)phenyl]-1,4-thiazinane-4-carboxamide (PubChem CID 177255543) has the molecular formula C24H21F3N6O3S2 and a molecular weight of 562.60 g/mol. Its IUPAC name is 3-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-1-imino-1-oxo-3-[3-(1,3-thiazol-5-yl)phenyl]-1,4-thiazinane-4-carboxamide.

Molecular Properties

• Compound Name: 3-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-1-imino-1-oxo-3-[3-(1,3-thiazol-5-yl)phenyl]-1,4-thiazinane-4-carboxamide
• PubChem CID: 177255543
• Molecular Formula: C24H21F3N6O3S2
• Molecular Weight: 562.60 g/mol
• Exact Mass: 562.11
• IUPAC Name: 3-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-1-imino-1-oxo-3-[3-(1,3-thiazol-5-yl)phenyl]-1,4-thiazinane-4-carboxamide
• SMILES: [H]N=S1(=O)CCN(C(N)=O)C(Cc2ccc(-c3nnc(C(F)F)o3)cc2F)(c2cccc(-c3cncs3)c2)C1
• InChI: InChI=1S/C24H21F3N6O3S2/c25-18-9-15(21-31-32-22(36-21)20(26)27)4-5-16(18)10-24(12-38(29,35)7-6-33(24)23(28)34)17-3-1-2-14(8-17)19-11-30-13-37-19/h1-5,8-9,11,13,20,29H,6-7,10,12H2,(H2,28,34)
• InChIKey: GNHXITHOHWQDAY-UHFFFAOYSA-N
• XLogP: 4.82
• TPSA: 139.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.60
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-1-imino-1-oxo-3-[3-(1,3-thiazol-5-yl)phenyl]-1,4-thiazinane-4-carboxamide?

The IUPAC name of 3-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-1-imino-1-oxo-3-[3-(1,3-thiazol-5-yl)phenyl]-1,4-thiazinane-4-carboxamide (CID 177255543) is 3-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-1-imino-1-oxo-3-[3-(1,3-thiazol-5-yl)phenyl]-1,4-thiazinane-4-carboxamide.

What is the SMILES notation for 3-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-1-imino-1-oxo-3-[3-(1,3-thiazol-5-yl)phenyl]-1,4-thiazinane-4-carboxamide?

The canonical SMILES for 3-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-1-imino-1-oxo-3-[3-(1,3-thiazol-5-yl)phenyl]-1,4-thiazinane-4-carboxamide is [H]N=S1(=O)CCN(C(N)=O)C(Cc2ccc(-c3nnc(C(F)F)o3)cc2F)(c2cccc(-c3cncs3)c2)C1.

What is the InChIKey of 3-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-1-imino-1-oxo-3-[3-(1,3-thiazol-5-yl)phenyl]-1,4-thiazinane-4-carboxamide?

The InChIKey is GNHXITHOHWQDAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F3N6O3S2/c25-18-9-15(21-31-32-22(36-21)20(26)27)4-5-16(18)10-24(12-38(29,35)7-6-33(24)23(28)34)17-3-1-2-14(8-17)19-11-30-13-37-19/h1-5,8-9,11,13,20,29H,6-7,10,12H2,(H2,28,34).

What are the key properties of 3-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-1-imino-1-oxo-3-[3-(1,3-thiazol-5-yl)phenyl]-1,4-thiazinane-4-carboxamide?

3-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-1-imino-1-oxo-3-[3-(1,3-thiazol-5-yl)phenyl]-1,4-thiazinane-4-carboxamide has a molecular weight of 562.60 g/mol, XLogP of 4.82, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-1-imino-1-oxo-3-[3-(1,3-thiazol-5-yl)phenyl]-1,4-thiazinane-4-carboxamide is sourced from PubChem (CID 177255543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).