tert-butyl 2-[5'-chloro-3-methyl-2,2',5-trioxo-1-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]spiro[imidazolidine-4,3'-indole]-1'-yl]acetate

C24H27ClN4O5S — CID 131740397

About tert-butyl 2-[5'-chloro-3-methyl-2,2',5-trioxo-1-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]spiro[imidazolidine-4,3'-indole]-1'-yl]acetate

tert-butyl 2-[5'-chloro-3-methyl-2,2',5-trioxo-1-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]spiro[imidazolidine-4,3'-indole]-1'-yl]acetate (PubChem CID 131740397) has the molecular formula C24H27ClN4O5S and a molecular weight of 519.02 g/mol. Its IUPAC name is tert-butyl 2-[5'-chloro-3-methyl-2,2',5-trioxo-1-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]spiro[imidazolidine-4,3'-indole]-1'-yl]acetate.

Molecular Properties

• Compound Name: tert-butyl 2-[5'-chloro-3-methyl-2,2',5-trioxo-1-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]spiro[imidazolidine-4,3'-indole]-1'-yl]acetate
• PubChem CID: 131740397
• Molecular Formula: C24H27ClN4O5S
• Molecular Weight: 519.02 g/mol
• Exact Mass: 518.14
• IUPAC Name: tert-butyl 2-[5'-chloro-3-methyl-2,2',5-trioxo-1-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]spiro[imidazolidine-4,3'-indole]-1'-yl]acetate
• SMILES: CC(C)c1nc(CN2C(=O)N(C)C3(C2=O)C(=O)N(CC(=O)OC(C)(C)C)c2ccc(Cl)cc23)cs1
• InChI: InChI=1S/C24H27ClN4O5S/c1-13(2)19-26-15(12-35-19)10-29-21(32)24(27(6)22(29)33)16-9-14(25)7-8-17(16)28(20(24)31)11-18(30)34-23(3,4)5/h7-9,12-13H,10-11H2,1-6H3
• InChIKey: JNIDDEQORIFVKG-UHFFFAOYSA-N
• XLogP: 3.90
• TPSA: 100.12 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.02
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[5'-chloro-3-methyl-2,2',5-trioxo-1-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]spiro[imidazolidine-4,3'-indole]-1'-yl]acetate?

The IUPAC name of tert-butyl 2-[5'-chloro-3-methyl-2,2',5-trioxo-1-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]spiro[imidazolidine-4,3'-indole]-1'-yl]acetate (CID 131740397) is tert-butyl 2-[5'-chloro-3-methyl-2,2',5-trioxo-1-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]spiro[imidazolidine-4,3'-indole]-1'-yl]acetate.

What is the SMILES notation for tert-butyl 2-[5'-chloro-3-methyl-2,2',5-trioxo-1-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]spiro[imidazolidine-4,3'-indole]-1'-yl]acetate?

The canonical SMILES for tert-butyl 2-[5'-chloro-3-methyl-2,2',5-trioxo-1-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]spiro[imidazolidine-4,3'-indole]-1'-yl]acetate is CC(C)c1nc(CN2C(=O)N(C)C3(C2=O)C(=O)N(CC(=O)OC(C)(C)C)c2ccc(Cl)cc23)cs1.

What is the InChIKey of tert-butyl 2-[5'-chloro-3-methyl-2,2',5-trioxo-1-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]spiro[imidazolidine-4,3'-indole]-1'-yl]acetate?

The InChIKey is JNIDDEQORIFVKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClN4O5S/c1-13(2)19-26-15(12-35-19)10-29-21(32)24(27(6)22(29)33)16-9-14(25)7-8-17(16)28(20(24)31)11-18(30)34-23(3,4)5/h7-9,12-13H,10-11H2,1-6H3.

What are the key properties of tert-butyl 2-[5'-chloro-3-methyl-2,2',5-trioxo-1-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]spiro[imidazolidine-4,3'-indole]-1'-yl]acetate?

tert-butyl 2-[5'-chloro-3-methyl-2,2',5-trioxo-1-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]spiro[imidazolidine-4,3'-indole]-1'-yl]acetate has a molecular weight of 519.02 g/mol, XLogP of 3.90, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[5'-chloro-3-methyl-2,2',5-trioxo-1-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]spiro[imidazolidine-4,3'-indole]-1'-yl]acetate is sourced from PubChem (CID 131740397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).