tert-butyl (1S,5S)-1-[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]-5-tert-butyl-4,4-dimethyl-6,7-dioxa-2-azabicyclo[3.2.0]heptane-2-carboxylate

C28H34N2O5S — CID 136880120

IUPACtert-butyl (1S,5S)-1-[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]-5-tert-butyl-4,4-dimethyl-6,7-dioxa-2-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(C)(C)[C@]2(C(C)(C)C)OO[C@]12c1ccc(-c2nc3ccccc3s2)c(O)c1
InChIInChI=1S/C28H34N2O5S/c1-24(2,3)28-26(7,8)16-30(23(32)33-25(4,5)6)27(28,34-35-28)17-13-14-18(20(31)15-17)22-29-19-11-9-10-12-21(19)36-22/h9-15,31H,16H2,1-8H3/t27-,28-/m0/s1
InChIKeyAPBVJXWQSGDIFX-NSOVKSMOSA-N
MW510.66 g/mol
LogP6.85
Rot. Bonds2

About tert-butyl (1S,5S)-1-[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]-5-tert-butyl-4,4-dimethyl-6,7-dioxa-2-azabicyclo[3.2.0]heptane-2-carboxylate

tert-butyl (1S,5S)-1-[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]-5-tert-butyl-4,4-dimethyl-6,7-dioxa-2-azabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 136880120) has the molecular formula C28H34N2O5S and a molecular weight of 510.66 g/mol. Its IUPAC name is tert-butyl (1S,5S)-1-[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]-5-tert-butyl-4,4-dimethyl-6,7-dioxa-2-azabicyclo[3.2.0]heptane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S,5S)-1-[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]-5-tert-butyl-4,4-dimethyl-6,7-dioxa-2-azabicyclo[3.2.0]heptane-2-carboxylate
PubChem CID136880120
Molecular FormulaC28H34N2O5S
Molecular Weight510.66 g/mol
Exact Mass510.22
IUPAC Nametert-butyl (1S,5S)-1-[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]-5-tert-butyl-4,4-dimethyl-6,7-dioxa-2-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(C)(C)[C@]2(C(C)(C)C)OO[C@]12c1ccc(-c2nc3ccccc3s2)c(O)c1
InChIInChI=1S/C28H34N2O5S/c1-24(2,3)28-26(7,8)16-30(23(32)33-25(4,5)6)27(28,34-35-28)17-13-14-18(20(31)15-17)22-29-19-11-9-10-12-21(19)36-22/h9-15,31H,16H2,1-8H3/t27-,28-/m0/s1
InChIKeyAPBVJXWQSGDIFX-NSOVKSMOSA-N
XLogP6.85
TPSA81.12 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.66
LogP ≤ 56.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze tert-butyl (1S,5S)-1-[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]-5-tert-butyl-4,4-dimethyl-6,7-dioxa-2-azabicyclo[3.2.0]heptane-2-carboxylate with MolForge

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Related Compounds

tert-butyl (1S,5S)-5-tert-butyl-1-(5-hydroxy-2-methylphenyl)-4,4-dimethyl-6,7-dioxa-2-azabicyclo[3.2.0]heptane-2-carboxylate
CID 101462949
2-(1,3-benzothiazol-2-yl)-5-[[3-(5-tert-butyl-4,4-dimethyl-2,6,7-trioxabicyclo[3.2.0]heptan-1-yl)-5-hydroxyphenyl]methyl]phenol
CID 136814429
5-[5-(1-adamantyl)-4,4-dimethyl-2,6,7-trioxabicyclo[3.2.0]heptan-1-yl]-2-(1,3-benzothiazol-2-yl)phenol
CID 136828612
[5-tert-butyl-1-(3-hydroxyphenyl)-4,4-dimethyl-6,7-dioxa-2-azabicyclo[3.2.0]heptan-2-yl]-piperidin-1-ylmethanone
CID 46929887
tert-butyl 2-(1,3-benzothiazol-2-ylcarbamoyl)azetidine-1-carboxylate
CID 91536144
tert-butyl 4-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methylcarbamoyl]piperidine-1-carboxylate
CID 52545787
2-(1,3-benzothiazol-2-yl)-5-(2,3,4,4,5,6-hexamethyl-1-pyridinyl)phenol
CID 140728505
2-(1,3-benzothiazol-2-yl)-5-(2,3,5,6-tetramethyl-1,4-oxazin-4-yl)phenol
CID 140728495
tert-butyl (2S)-4-(1,3-benzothiazol-2-yl)-2-methylpiperazine-1-carboxylate
CID 97177045
tert-butyl (2S,4S)-2-[amino(1,3-benzothiazol-2-yl)amino]-2-formyl-4-sulfanylpyrrolidine-1-carboxylate
CID 141254307
tert-butyl (4S)-4-(1,3-benzothiazol-2-ylsulfonylmethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 68716652
tert-butyl (4S)-4-(1,3-benzothiazol-2-ylsulfanylmethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 68711098

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,5S)-1-[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]-5-tert-butyl-4,4-dimethyl-6,7-dioxa-2-azabicyclo[3.2.0]heptane-2-carboxylate?
The IUPAC name of tert-butyl (1S,5S)-1-[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]-5-tert-butyl-4,4-dimethyl-6,7-dioxa-2-azabicyclo[3.2.0]heptane-2-carboxylate (CID 136880120) is tert-butyl (1S,5S)-1-[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]-5-tert-butyl-4,4-dimethyl-6,7-dioxa-2-azabicyclo[3.2.0]heptane-2-carboxylate.
What is the SMILES notation for tert-butyl (1S,5S)-1-[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]-5-tert-butyl-4,4-dimethyl-6,7-dioxa-2-azabicyclo[3.2.0]heptane-2-carboxylate?
The canonical SMILES for tert-butyl (1S,5S)-1-[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]-5-tert-butyl-4,4-dimethyl-6,7-dioxa-2-azabicyclo[3.2.0]heptane-2-carboxylate is CC(C)(C)OC(=O)N1CC(C)(C)[C@]2(C(C)(C)C)OO[C@]12c1ccc(-c2nc3ccccc3s2)c(O)c1.
What is the InChIKey of tert-butyl (1S,5S)-1-[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]-5-tert-butyl-4,4-dimethyl-6,7-dioxa-2-azabicyclo[3.2.0]heptane-2-carboxylate?
The InChIKey is APBVJXWQSGDIFX-NSOVKSMOSA-N. The full InChI is InChI=1S/C28H34N2O5S/c1-24(2,3)28-26(7,8)16-30(23(32)33-25(4,5)6)27(28,34-35-28)17-13-14-18(20(31)15-17)22-29-19-11-9-10-12-21(19)36-22/h9-15,31H,16H2,1-8H3/t27-,28-/m0/s1.
What are the key properties of tert-butyl (1S,5S)-1-[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]-5-tert-butyl-4,4-dimethyl-6,7-dioxa-2-azabicyclo[3.2.0]heptane-2-carboxylate?
tert-butyl (1S,5S)-1-[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]-5-tert-butyl-4,4-dimethyl-6,7-dioxa-2-azabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 510.66 g/mol, XLogP of 6.85, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S,5S)-1-[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]-5-tert-butyl-4,4-dimethyl-6,7-dioxa-2-azabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 136880120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).