tert-butyl 2-(6,8-dioxo-2,7-diazaspiro[4.6]undecan-2-yl)-1,3-benzothiazole-6-carboxylate

C21H25N3O4S — CID 175638883

IUPACtert-butyl 2-(6,8-dioxo-2,7-diazaspiro[4.6]undecan-2-yl)-1,3-benzothiazole-6-carboxylate
SMILESCC(C)(C)OC(=O)c1ccc2nc(N3CCC4(CCCC(=O)NC4=O)C3)sc2c1
InChIInChI=1S/C21H25N3O4S/c1-20(2,3)28-17(26)13-6-7-14-15(11-13)29-19(22-14)24-10-9-21(12-24)8-4-5-16(25)23-18(21)27/h6-7,11H,4-5,8-10,12H2,1-3H3,(H,23,25,27)
InChIKeyOAFUBOVYLQNAJQ-UHFFFAOYSA-N
MW415.52 g/mol
LogP3.27
Rot. Bonds2

About tert-butyl 2-(6,8-dioxo-2,7-diazaspiro[4.6]undecan-2-yl)-1,3-benzothiazole-6-carboxylate

tert-butyl 2-(6,8-dioxo-2,7-diazaspiro[4.6]undecan-2-yl)-1,3-benzothiazole-6-carboxylate (PubChem CID 175638883) has the molecular formula C21H25N3O4S and a molecular weight of 415.52 g/mol. Its IUPAC name is tert-butyl 2-(6,8-dioxo-2,7-diazaspiro[4.6]undecan-2-yl)-1,3-benzothiazole-6-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(6,8-dioxo-2,7-diazaspiro[4.6]undecan-2-yl)-1,3-benzothiazole-6-carboxylate
PubChem CID175638883
Molecular FormulaC21H25N3O4S
Molecular Weight415.52 g/mol
Exact Mass415.16
IUPAC Nametert-butyl 2-(6,8-dioxo-2,7-diazaspiro[4.6]undecan-2-yl)-1,3-benzothiazole-6-carboxylate
SMILESCC(C)(C)OC(=O)c1ccc2nc(N3CCC4(CCCC(=O)NC4=O)C3)sc2c1
InChIInChI=1S/C21H25N3O4S/c1-20(2,3)28-17(26)13-6-7-14-15(11-13)29-19(22-14)24-10-9-21(12-24)8-4-5-16(25)23-18(21)27/h6-7,11H,4-5,8-10,12H2,1-3H3,(H,23,25,27)
InChIKeyOAFUBOVYLQNAJQ-UHFFFAOYSA-N
XLogP3.27
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.52
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(6,8-dioxo-2,7-diazaspiro[4.6]undecan-2-yl)-1,3-benzothiazole-6-carboxylate?
The IUPAC name of tert-butyl 2-(6,8-dioxo-2,7-diazaspiro[4.6]undecan-2-yl)-1,3-benzothiazole-6-carboxylate (CID 175638883) is tert-butyl 2-(6,8-dioxo-2,7-diazaspiro[4.6]undecan-2-yl)-1,3-benzothiazole-6-carboxylate.
What is the SMILES notation for tert-butyl 2-(6,8-dioxo-2,7-diazaspiro[4.6]undecan-2-yl)-1,3-benzothiazole-6-carboxylate?
The canonical SMILES for tert-butyl 2-(6,8-dioxo-2,7-diazaspiro[4.6]undecan-2-yl)-1,3-benzothiazole-6-carboxylate is CC(C)(C)OC(=O)c1ccc2nc(N3CCC4(CCCC(=O)NC4=O)C3)sc2c1.
What is the InChIKey of tert-butyl 2-(6,8-dioxo-2,7-diazaspiro[4.6]undecan-2-yl)-1,3-benzothiazole-6-carboxylate?
The InChIKey is OAFUBOVYLQNAJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O4S/c1-20(2,3)28-17(26)13-6-7-14-15(11-13)29-19(22-14)24-10-9-21(12-24)8-4-5-16(25)23-18(21)27/h6-7,11H,4-5,8-10,12H2,1-3H3,(H,23,25,27).
What are the key properties of tert-butyl 2-(6,8-dioxo-2,7-diazaspiro[4.6]undecan-2-yl)-1,3-benzothiazole-6-carboxylate?
tert-butyl 2-(6,8-dioxo-2,7-diazaspiro[4.6]undecan-2-yl)-1,3-benzothiazole-6-carboxylate has a molecular weight of 415.52 g/mol, XLogP of 3.27, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(6,8-dioxo-2,7-diazaspiro[4.6]undecan-2-yl)-1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 175638883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).