tert-butyl [7-[2-[(2-methylpropan-2-yl)oxycarbonyl-[2-[5-(2-oxoethyl)furan-2-yl]ethyl]amino]ethyl]-2-oxo-3H-1,3-benzothiazol-4-yl] carbonate

C27H34N2O8S — CID 87720836

IUPACtert-butyl [7-[2-[(2-methylpropan-2-yl)oxycarbonyl-[2-[5-(2-oxoethyl)furan-2-yl]ethyl]amino]ethyl]-2-oxo-3H-1,3-benzothiazol-4-yl] carbonate
SMILESCC(C)(C)OC(=O)Oc1ccc(CCN(CCc2ccc(CC=O)o2)C(=O)OC(C)(C)C)c2sc(=O)[nH]c12
InChIInChI=1S/C27H34N2O8S/c1-26(2,3)36-24(32)29(15-12-18-8-9-19(34-18)13-16-30)14-11-17-7-10-20(21-22(17)38-23(31)28-21)35-25(33)37-27(4,5)6/h7-10,16H,11-15H2,1-6H3,(H,28,31)
InChIKeyRQMCJNGFRNBTML-UHFFFAOYSA-N
MW546.64 g/mol
LogP5.26
Rot. Bonds9

About tert-butyl [7-[2-[(2-methylpropan-2-yl)oxycarbonyl-[2-[5-(2-oxoethyl)furan-2-yl]ethyl]amino]ethyl]-2-oxo-3H-1,3-benzothiazol-4-yl] carbonate

tert-butyl [7-[2-[(2-methylpropan-2-yl)oxycarbonyl-[2-[5-(2-oxoethyl)furan-2-yl]ethyl]amino]ethyl]-2-oxo-3H-1,3-benzothiazol-4-yl] carbonate (PubChem CID 87720836) has the molecular formula C27H34N2O8S and a molecular weight of 546.64 g/mol. Its IUPAC name is tert-butyl [7-[2-[(2-methylpropan-2-yl)oxycarbonyl-[2-[5-(2-oxoethyl)furan-2-yl]ethyl]amino]ethyl]-2-oxo-3H-1,3-benzothiazol-4-yl] carbonate.

Molecular Properties

Compound Nametert-butyl [7-[2-[(2-methylpropan-2-yl)oxycarbonyl-[2-[5-(2-oxoethyl)furan-2-yl]ethyl]amino]ethyl]-2-oxo-3H-1,3-benzothiazol-4-yl] carbonate
PubChem CID87720836
Molecular FormulaC27H34N2O8S
Molecular Weight546.64 g/mol
Exact Mass546.20
IUPAC Nametert-butyl [7-[2-[(2-methylpropan-2-yl)oxycarbonyl-[2-[5-(2-oxoethyl)furan-2-yl]ethyl]amino]ethyl]-2-oxo-3H-1,3-benzothiazol-4-yl] carbonate
SMILESCC(C)(C)OC(=O)Oc1ccc(CCN(CCc2ccc(CC=O)o2)C(=O)OC(C)(C)C)c2sc(=O)[nH]c12
InChIInChI=1S/C27H34N2O8S/c1-26(2,3)36-24(32)29(15-12-18-8-9-19(34-18)13-16-30)14-11-17-7-10-20(21-22(17)38-23(31)28-21)35-25(33)37-27(4,5)6/h7-10,16H,11-15H2,1-6H3,(H,28,31)
InChIKeyRQMCJNGFRNBTML-UHFFFAOYSA-N
XLogP5.26
TPSA128.14 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.64
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl [7-[2-[(2-methylpropan-2-yl)oxycarbonyl-[2-[5-(2-oxoethyl)furan-2-yl]ethyl]amino]ethyl]-2-oxo-3H-1,3-benzothiazol-4-yl] carbonate?
The IUPAC name of tert-butyl [7-[2-[(2-methylpropan-2-yl)oxycarbonyl-[2-[5-(2-oxoethyl)furan-2-yl]ethyl]amino]ethyl]-2-oxo-3H-1,3-benzothiazol-4-yl] carbonate (CID 87720836) is tert-butyl [7-[2-[(2-methylpropan-2-yl)oxycarbonyl-[2-[5-(2-oxoethyl)furan-2-yl]ethyl]amino]ethyl]-2-oxo-3H-1,3-benzothiazol-4-yl] carbonate.
What is the SMILES notation for tert-butyl [7-[2-[(2-methylpropan-2-yl)oxycarbonyl-[2-[5-(2-oxoethyl)furan-2-yl]ethyl]amino]ethyl]-2-oxo-3H-1,3-benzothiazol-4-yl] carbonate?
The canonical SMILES for tert-butyl [7-[2-[(2-methylpropan-2-yl)oxycarbonyl-[2-[5-(2-oxoethyl)furan-2-yl]ethyl]amino]ethyl]-2-oxo-3H-1,3-benzothiazol-4-yl] carbonate is CC(C)(C)OC(=O)Oc1ccc(CCN(CCc2ccc(CC=O)o2)C(=O)OC(C)(C)C)c2sc(=O)[nH]c12.
What is the InChIKey of tert-butyl [7-[2-[(2-methylpropan-2-yl)oxycarbonyl-[2-[5-(2-oxoethyl)furan-2-yl]ethyl]amino]ethyl]-2-oxo-3H-1,3-benzothiazol-4-yl] carbonate?
The InChIKey is RQMCJNGFRNBTML-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N2O8S/c1-26(2,3)36-24(32)29(15-12-18-8-9-19(34-18)13-16-30)14-11-17-7-10-20(21-22(17)38-23(31)28-21)35-25(33)37-27(4,5)6/h7-10,16H,11-15H2,1-6H3,(H,28,31).
What are the key properties of tert-butyl [7-[2-[(2-methylpropan-2-yl)oxycarbonyl-[2-[5-(2-oxoethyl)furan-2-yl]ethyl]amino]ethyl]-2-oxo-3H-1,3-benzothiazol-4-yl] carbonate?
tert-butyl [7-[2-[(2-methylpropan-2-yl)oxycarbonyl-[2-[5-(2-oxoethyl)furan-2-yl]ethyl]amino]ethyl]-2-oxo-3H-1,3-benzothiazol-4-yl] carbonate has a molecular weight of 546.64 g/mol, XLogP of 5.26, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl [7-[2-[(2-methylpropan-2-yl)oxycarbonyl-[2-[5-(2-oxoethyl)furan-2-yl]ethyl]amino]ethyl]-2-oxo-3H-1,3-benzothiazol-4-yl] carbonate is sourced from PubChem (CID 87720836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).