tert-butyl 7-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[2-(4-methyl-1,3-thiazol-5-yl)ethenyl]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C23H31N3O5S — CID 67414355

About tert-butyl 7-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[2-(4-methyl-1,3-thiazol-5-yl)ethenyl]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

tert-butyl 7-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[2-(4-methyl-1,3-thiazol-5-yl)ethenyl]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 67414355) has the molecular formula C23H31N3O5S and a molecular weight of 461.58 g/mol. Its IUPAC name is tert-butyl 7-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[2-(4-methyl-1,3-thiazol-5-yl)ethenyl]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 7-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[2-(4-methyl-1,3-thiazol-5-yl)ethenyl]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 67414355
• Molecular Formula: C23H31N3O5S
• Molecular Weight: 461.58 g/mol
• Exact Mass: 461.20
• IUPAC Name: tert-butyl 7-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[2-(4-methyl-1,3-thiazol-5-yl)ethenyl]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: Cc1ncsc1C=CC1=C(C(=O)OC(C)(C)C)N2C(=O)C(NC(=O)OC(C)(C)C)C2CC1
• InChI: InChI=1S/C23H31N3O5S/c1-13-16(32-12-24-13)11-9-14-8-10-15-17(25-21(29)31-23(5,6)7)19(27)26(15)18(14)20(28)30-22(2,3)4/h9,11-12,15,17H,8,10H2,1-7H3,(H,25,29)
• InChIKey: NLXWACLNRFANDE-UHFFFAOYSA-N
• XLogP: 3.96
• TPSA: 97.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	461.58
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[2-(4-methyl-1,3-thiazol-5-yl)ethenyl]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of tert-butyl 7-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[2-(4-methyl-1,3-thiazol-5-yl)ethenyl]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 67414355) is tert-butyl 7-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[2-(4-methyl-1,3-thiazol-5-yl)ethenyl]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for tert-butyl 7-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[2-(4-methyl-1,3-thiazol-5-yl)ethenyl]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for tert-butyl 7-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[2-(4-methyl-1,3-thiazol-5-yl)ethenyl]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is Cc1ncsc1C=CC1=C(C(=O)OC(C)(C)C)N2C(=O)C(NC(=O)OC(C)(C)C)C2CC1.

What is the InChIKey of tert-butyl 7-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[2-(4-methyl-1,3-thiazol-5-yl)ethenyl]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is NLXWACLNRFANDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O5S/c1-13-16(32-12-24-13)11-9-14-8-10-15-17(25-21(29)31-23(5,6)7)19(27)26(15)18(14)20(28)30-22(2,3)4/h9,11-12,15,17H,8,10H2,1-7H3,(H,25,29).

What are the key properties of tert-butyl 7-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[2-(4-methyl-1,3-thiazol-5-yl)ethenyl]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

tert-butyl 7-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[2-(4-methyl-1,3-thiazol-5-yl)ethenyl]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 461.58 g/mol, XLogP of 3.96, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 7-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[2-(4-methyl-1,3-thiazol-5-yl)ethenyl]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 67414355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).