tert-butyl 3-imino-3-[2-methylsulfonyl-2-[6-[4-(morpholine-4-carbonyl)phenyl]-1,3-benzothiazol-2-yl]ethanimidoyl]oxypropanoate

C28H32N4O7S2 — CID 123876216

About tert-butyl 3-imino-3-[2-methylsulfonyl-2-[6-[4-(morpholine-4-carbonyl)phenyl]-1,3-benzothiazol-2-yl]ethanimidoyl]oxypropanoate

tert-butyl 3-imino-3-[2-methylsulfonyl-2-[6-[4-(morpholine-4-carbonyl)phenyl]-1,3-benzothiazol-2-yl]ethanimidoyl]oxypropanoate (PubChem CID 123876216) has the molecular formula C28H32N4O7S2 and a molecular weight of 600.72 g/mol. Its IUPAC name is tert-butyl 3-imino-3-[2-methylsulfonyl-2-[6-[4-(morpholine-4-carbonyl)phenyl]-1,3-benzothiazol-2-yl]ethanimidoyl]oxypropanoate.

Molecular Properties

• Compound Name: tert-butyl 3-imino-3-[2-methylsulfonyl-2-[6-[4-(morpholine-4-carbonyl)phenyl]-1,3-benzothiazol-2-yl]ethanimidoyl]oxypropanoate
• PubChem CID: 123876216
• Molecular Formula: C28H32N4O7S2
• Molecular Weight: 600.72 g/mol
• Exact Mass: 600.17
• IUPAC Name: tert-butyl 3-imino-3-[2-methylsulfonyl-2-[6-[4-(morpholine-4-carbonyl)phenyl]-1,3-benzothiazol-2-yl]ethanimidoyl]oxypropanoate
• SMILES: [H]/N=C(\O/C(CC(=O)OC(C)(C)C)=N/[H])C(c1nc2ccc(-c3ccc(C(=O)N4CCOCC4)cc3)cc2s1)S(C)(=O)=O
• InChI: InChI=1S/C28H32N4O7S2/c1-28(2,3)39-23(33)16-22(29)38-25(30)24(41(4,35)36)26-31-20-10-9-19(15-21(20)40-26)17-5-7-18(8-6-17)27(34)32-11-13-37-14-12-32/h5-10,15,24,29-30H,11-14,16H2,1-4H3/b29-22+,30-25-
• InChIKey: MSBZVUNCTURCQZ-QDGSUQERSA-N
• XLogP: 4.22
• TPSA: 159.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.72
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-imino-3-[2-methylsulfonyl-2-[6-[4-(morpholine-4-carbonyl)phenyl]-1,3-benzothiazol-2-yl]ethanimidoyl]oxypropanoate?

The IUPAC name of tert-butyl 3-imino-3-[2-methylsulfonyl-2-[6-[4-(morpholine-4-carbonyl)phenyl]-1,3-benzothiazol-2-yl]ethanimidoyl]oxypropanoate (CID 123876216) is tert-butyl 3-imino-3-[2-methylsulfonyl-2-[6-[4-(morpholine-4-carbonyl)phenyl]-1,3-benzothiazol-2-yl]ethanimidoyl]oxypropanoate.

What is the SMILES notation for tert-butyl 3-imino-3-[2-methylsulfonyl-2-[6-[4-(morpholine-4-carbonyl)phenyl]-1,3-benzothiazol-2-yl]ethanimidoyl]oxypropanoate?

The canonical SMILES for tert-butyl 3-imino-3-[2-methylsulfonyl-2-[6-[4-(morpholine-4-carbonyl)phenyl]-1,3-benzothiazol-2-yl]ethanimidoyl]oxypropanoate is [H]/N=C(\O/C(CC(=O)OC(C)(C)C)=N/[H])C(c1nc2ccc(-c3ccc(C(=O)N4CCOCC4)cc3)cc2s1)S(C)(=O)=O.

What is the InChIKey of tert-butyl 3-imino-3-[2-methylsulfonyl-2-[6-[4-(morpholine-4-carbonyl)phenyl]-1,3-benzothiazol-2-yl]ethanimidoyl]oxypropanoate?

The InChIKey is MSBZVUNCTURCQZ-QDGSUQERSA-N. The full InChI is InChI=1S/C28H32N4O7S2/c1-28(2,3)39-23(33)16-22(29)38-25(30)24(41(4,35)36)26-31-20-10-9-19(15-21(20)40-26)17-5-7-18(8-6-17)27(34)32-11-13-37-14-12-32/h5-10,15,24,29-30H,11-14,16H2,1-4H3/b29-22+,30-25-.

What are the key properties of tert-butyl 3-imino-3-[2-methylsulfonyl-2-[6-[4-(morpholine-4-carbonyl)phenyl]-1,3-benzothiazol-2-yl]ethanimidoyl]oxypropanoate?

tert-butyl 3-imino-3-[2-methylsulfonyl-2-[6-[4-(morpholine-4-carbonyl)phenyl]-1,3-benzothiazol-2-yl]ethanimidoyl]oxypropanoate has a molecular weight of 600.72 g/mol, XLogP of 4.22, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-imino-3-[2-methylsulfonyl-2-[6-[4-(morpholine-4-carbonyl)phenyl]-1,3-benzothiazol-2-yl]ethanimidoyl]oxypropanoate is sourced from PubChem (CID 123876216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).