methyl (2S,3'R,5'E)-3-ethyl-5'-(1-methoxy-1-oxopropan-2-ylidene)-3'-methyl-1'-phenyl-2'-phenyliminospiro[1,3-benzothiazole-2,4'-pyrrolidine]-3'-carboxylate

C31H31N3O4S — CID 139091031

About methyl (2S,3'R,5'E)-3-ethyl-5'-(1-methoxy-1-oxopropan-2-ylidene)-3'-methyl-1'-phenyl-2'-phenyliminospiro[1,3-benzothiazole-2,4'-pyrrolidine]-3'-carboxylate

methyl (2S,3'R,5'E)-3-ethyl-5'-(1-methoxy-1-oxopropan-2-ylidene)-3'-methyl-1'-phenyl-2'-phenyliminospiro[1,3-benzothiazole-2,4'-pyrrolidine]-3'-carboxylate (PubChem CID 139091031) has the molecular formula C31H31N3O4S and a molecular weight of 541.67 g/mol. Its IUPAC name is methyl (2S,3'R,5'E)-3-ethyl-5'-(1-methoxy-1-oxopropan-2-ylidene)-3'-methyl-1'-phenyl-2'-phenyliminospiro[1,3-benzothiazole-2,4'-pyrrolidine]-3'-carboxylate.

Molecular Properties

• Compound Name: methyl (2S,3'R,5'E)-3-ethyl-5'-(1-methoxy-1-oxopropan-2-ylidene)-3'-methyl-1'-phenyl-2'-phenyliminospiro[1,3-benzothiazole-2,4'-pyrrolidine]-3'-carboxylate
• PubChem CID: 139091031
• Molecular Formula: C31H31N3O4S
• Molecular Weight: 541.67 g/mol
• Exact Mass: 541.20
• IUPAC Name: methyl (2S,3'R,5'E)-3-ethyl-5'-(1-methoxy-1-oxopropan-2-ylidene)-3'-methyl-1'-phenyl-2'-phenyliminospiro[1,3-benzothiazole-2,4'-pyrrolidine]-3'-carboxylate
• SMILES: CCN1c2ccccc2S[C@@]12/C(=C(/C)C(=O)OC)N(c1ccccc1)/C(=N/c1ccccc1)[C@]2(C)C(=O)OC
• InChI: InChI=1S/C31H31N3O4S/c1-6-33-24-19-13-14-20-25(24)39-31(33)26(21(2)27(35)37-4)34(23-17-11-8-12-18-23)28(30(31,3)29(36)38-5)32-22-15-9-7-10-16-22/h7-20H,6H2,1-5H3/b26-21+,32-28+/t30-,31-/m1/s1
• InChIKey: MYPJCIAEKURHLJ-PEPWSNGZSA-N
• XLogP: 6.19
• TPSA: 71.44 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.67
LogP ≤ 5	6.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3'R,5'E)-3-ethyl-5'-(1-methoxy-1-oxopropan-2-ylidene)-3'-methyl-1'-phenyl-2'-phenyliminospiro[1,3-benzothiazole-2,4'-pyrrolidine]-3'-carboxylate?

The IUPAC name of methyl (2S,3'R,5'E)-3-ethyl-5'-(1-methoxy-1-oxopropan-2-ylidene)-3'-methyl-1'-phenyl-2'-phenyliminospiro[1,3-benzothiazole-2,4'-pyrrolidine]-3'-carboxylate (CID 139091031) is methyl (2S,3'R,5'E)-3-ethyl-5'-(1-methoxy-1-oxopropan-2-ylidene)-3'-methyl-1'-phenyl-2'-phenyliminospiro[1,3-benzothiazole-2,4'-pyrrolidine]-3'-carboxylate.

What is the SMILES notation for methyl (2S,3'R,5'E)-3-ethyl-5'-(1-methoxy-1-oxopropan-2-ylidene)-3'-methyl-1'-phenyl-2'-phenyliminospiro[1,3-benzothiazole-2,4'-pyrrolidine]-3'-carboxylate?

The canonical SMILES for methyl (2S,3'R,5'E)-3-ethyl-5'-(1-methoxy-1-oxopropan-2-ylidene)-3'-methyl-1'-phenyl-2'-phenyliminospiro[1,3-benzothiazole-2,4'-pyrrolidine]-3'-carboxylate is CCN1c2ccccc2S[C@@]12/C(=C(/C)C(=O)OC)N(c1ccccc1)/C(=N/c1ccccc1)[C@]2(C)C(=O)OC.

What is the InChIKey of methyl (2S,3'R,5'E)-3-ethyl-5'-(1-methoxy-1-oxopropan-2-ylidene)-3'-methyl-1'-phenyl-2'-phenyliminospiro[1,3-benzothiazole-2,4'-pyrrolidine]-3'-carboxylate?

The InChIKey is MYPJCIAEKURHLJ-PEPWSNGZSA-N. The full InChI is InChI=1S/C31H31N3O4S/c1-6-33-24-19-13-14-20-25(24)39-31(33)26(21(2)27(35)37-4)34(23-17-11-8-12-18-23)28(30(31,3)29(36)38-5)32-22-15-9-7-10-16-22/h7-20H,6H2,1-5H3/b26-21+,32-28+/t30-,31-/m1/s1.

What are the key properties of methyl (2S,3'R,5'E)-3-ethyl-5'-(1-methoxy-1-oxopropan-2-ylidene)-3'-methyl-1'-phenyl-2'-phenyliminospiro[1,3-benzothiazole-2,4'-pyrrolidine]-3'-carboxylate?

methyl (2S,3'R,5'E)-3-ethyl-5'-(1-methoxy-1-oxopropan-2-ylidene)-3'-methyl-1'-phenyl-2'-phenyliminospiro[1,3-benzothiazole-2,4'-pyrrolidine]-3'-carboxylate has a molecular weight of 541.67 g/mol, XLogP of 6.19, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S,3'R,5'E)-3-ethyl-5'-(1-methoxy-1-oxopropan-2-ylidene)-3'-methyl-1'-phenyl-2'-phenyliminospiro[1,3-benzothiazole-2,4'-pyrrolidine]-3'-carboxylate is sourced from PubChem (CID 139091031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).