7,7-dimethyl-2-(7-nitro-2,3-dihydro-1,4-benzoxazin-4-yl)-6,8-dihydro-5H-[1,3]thiazolo[5,4-c]azepin-4-one

C17H18N4O4S — CID 66648556

About 7,7-dimethyl-2-(7-nitro-2,3-dihydro-1,4-benzoxazin-4-yl)-6,8-dihydro-5H-[1,3]thiazolo[5,4-c]azepin-4-one

7,7-dimethyl-2-(7-nitro-2,3-dihydro-1,4-benzoxazin-4-yl)-6,8-dihydro-5H-[1,3]thiazolo[5,4-c]azepin-4-one (PubChem CID 66648556) has the molecular formula C17H18N4O4S and a molecular weight of 374.42 g/mol. Its IUPAC name is 7,7-dimethyl-2-(7-nitro-2,3-dihydro-1,4-benzoxazin-4-yl)-6,8-dihydro-5H-[1,3]thiazolo[5,4-c]azepin-4-one.

Molecular Properties

• Compound Name: 7,7-dimethyl-2-(7-nitro-2,3-dihydro-1,4-benzoxazin-4-yl)-6,8-dihydro-5H-[1,3]thiazolo[5,4-c]azepin-4-one
• PubChem CID: 66648556
• Molecular Formula: C17H18N4O4S
• Molecular Weight: 374.42 g/mol
• Exact Mass: 374.10
• IUPAC Name: 7,7-dimethyl-2-(7-nitro-2,3-dihydro-1,4-benzoxazin-4-yl)-6,8-dihydro-5H-[1,3]thiazolo[5,4-c]azepin-4-one
• SMILES: CC1(C)CNC(=O)c2sc(N3CCOc4cc([N+](=O)[O-])ccc43)nc2C1
• InChI: InChI=1S/C17H18N4O4S/c1-17(2)8-11-14(15(22)18-9-17)26-16(19-11)20-5-6-25-13-7-10(21(23)24)3-4-12(13)20/h3-4,7H,5-6,8-9H2,1-2H3,(H,18,22)
• InChIKey: ZNZSMHFMGKZITD-UHFFFAOYSA-N
• XLogP: 2.89
• TPSA: 97.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 2
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	374.42
LogP ≤ 5	2.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7,7-dimethyl-2-(7-nitro-2,3-dihydro-1,4-benzoxazin-4-yl)-6,8-dihydro-5H-[1,3]thiazolo[5,4-c]azepin-4-one?

The IUPAC name of 7,7-dimethyl-2-(7-nitro-2,3-dihydro-1,4-benzoxazin-4-yl)-6,8-dihydro-5H-[1,3]thiazolo[5,4-c]azepin-4-one (CID 66648556) is 7,7-dimethyl-2-(7-nitro-2,3-dihydro-1,4-benzoxazin-4-yl)-6,8-dihydro-5H-[1,3]thiazolo[5,4-c]azepin-4-one.

What is the SMILES notation for 7,7-dimethyl-2-(7-nitro-2,3-dihydro-1,4-benzoxazin-4-yl)-6,8-dihydro-5H-[1,3]thiazolo[5,4-c]azepin-4-one?

The canonical SMILES for 7,7-dimethyl-2-(7-nitro-2,3-dihydro-1,4-benzoxazin-4-yl)-6,8-dihydro-5H-[1,3]thiazolo[5,4-c]azepin-4-one is CC1(C)CNC(=O)c2sc(N3CCOc4cc([N+](=O)[O-])ccc43)nc2C1.

What is the InChIKey of 7,7-dimethyl-2-(7-nitro-2,3-dihydro-1,4-benzoxazin-4-yl)-6,8-dihydro-5H-[1,3]thiazolo[5,4-c]azepin-4-one?

The InChIKey is ZNZSMHFMGKZITD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O4S/c1-17(2)8-11-14(15(22)18-9-17)26-16(19-11)20-5-6-25-13-7-10(21(23)24)3-4-12(13)20/h3-4,7H,5-6,8-9H2,1-2H3,(H,18,22).

What are the key properties of 7,7-dimethyl-2-(7-nitro-2,3-dihydro-1,4-benzoxazin-4-yl)-6,8-dihydro-5H-[1,3]thiazolo[5,4-c]azepin-4-one?

7,7-dimethyl-2-(7-nitro-2,3-dihydro-1,4-benzoxazin-4-yl)-6,8-dihydro-5H-[1,3]thiazolo[5,4-c]azepin-4-one has a molecular weight of 374.42 g/mol, XLogP of 2.89, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7,7-dimethyl-2-(7-nitro-2,3-dihydro-1,4-benzoxazin-4-yl)-6,8-dihydro-5H-[1,3]thiazolo[5,4-c]azepin-4-one is sourced from PubChem (CID 66648556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).