methyl (3S)-1-[(2E)-3-(4-bromo-1,3-thiazol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylimino]propanoyl]diazinane-3-carboxylate

C17H23BrN4O5S — CID 178118052

IUPACmethyl (3S)-1-[(2E)-3-(4-bromo-1,3-thiazol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylimino]propanoyl]diazinane-3-carboxylate
SMILESCOC(=O)[C@@H]1CCCN(C(=O)/C(Cc2nc(Br)cs2)=N/C(=O)OC(C)(C)C)N1
InChIInChI=1S/C17H23BrN4O5S/c1-17(2,3)27-16(25)19-11(8-13-20-12(18)9-28-13)14(23)22-7-5-6-10(21-22)15(24)26-4/h9-10,21H,5-8H2,1-4H3/b19-11+/t10-/m0/s1
InChIKeyJBPBWSAYJKSZOF-KNFNVKMYSA-N
MW475.37 g/mol
LogP2.49
Rot. Bonds4

About methyl (3S)-1-[(2E)-3-(4-bromo-1,3-thiazol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylimino]propanoyl]diazinane-3-carboxylate

methyl (3S)-1-[(2E)-3-(4-bromo-1,3-thiazol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylimino]propanoyl]diazinane-3-carboxylate (PubChem CID 178118052) has the molecular formula C17H23BrN4O5S and a molecular weight of 475.37 g/mol. Its IUPAC name is methyl (3S)-1-[(2E)-3-(4-bromo-1,3-thiazol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylimino]propanoyl]diazinane-3-carboxylate.

Molecular Properties

Compound Namemethyl (3S)-1-[(2E)-3-(4-bromo-1,3-thiazol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylimino]propanoyl]diazinane-3-carboxylate
PubChem CID178118052
Molecular FormulaC17H23BrN4O5S
Molecular Weight475.37 g/mol
Exact Mass474.06
IUPAC Namemethyl (3S)-1-[(2E)-3-(4-bromo-1,3-thiazol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylimino]propanoyl]diazinane-3-carboxylate
SMILESCOC(=O)[C@@H]1CCCN(C(=O)/C(Cc2nc(Br)cs2)=N/C(=O)OC(C)(C)C)N1
InChIInChI=1S/C17H23BrN4O5S/c1-17(2,3)27-16(25)19-11(8-13-20-12(18)9-28-13)14(23)22-7-5-6-10(21-22)15(24)26-4/h9-10,21H,5-8H2,1-4H3/b19-11+/t10-/m0/s1
InChIKeyJBPBWSAYJKSZOF-KNFNVKMYSA-N
XLogP2.49
TPSA110.19 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.37
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (3S)-1-[(2E)-3-(4-bromo-1,3-thiazol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylimino]propanoyl]diazinane-3-carboxylate?
The IUPAC name of methyl (3S)-1-[(2E)-3-(4-bromo-1,3-thiazol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylimino]propanoyl]diazinane-3-carboxylate (CID 178118052) is methyl (3S)-1-[(2E)-3-(4-bromo-1,3-thiazol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylimino]propanoyl]diazinane-3-carboxylate.
What is the SMILES notation for methyl (3S)-1-[(2E)-3-(4-bromo-1,3-thiazol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylimino]propanoyl]diazinane-3-carboxylate?
The canonical SMILES for methyl (3S)-1-[(2E)-3-(4-bromo-1,3-thiazol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylimino]propanoyl]diazinane-3-carboxylate is COC(=O)[C@@H]1CCCN(C(=O)/C(Cc2nc(Br)cs2)=N/C(=O)OC(C)(C)C)N1.
What is the InChIKey of methyl (3S)-1-[(2E)-3-(4-bromo-1,3-thiazol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylimino]propanoyl]diazinane-3-carboxylate?
The InChIKey is JBPBWSAYJKSZOF-KNFNVKMYSA-N. The full InChI is InChI=1S/C17H23BrN4O5S/c1-17(2,3)27-16(25)19-11(8-13-20-12(18)9-28-13)14(23)22-7-5-6-10(21-22)15(24)26-4/h9-10,21H,5-8H2,1-4H3/b19-11+/t10-/m0/s1.
What are the key properties of methyl (3S)-1-[(2E)-3-(4-bromo-1,3-thiazol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylimino]propanoyl]diazinane-3-carboxylate?
methyl (3S)-1-[(2E)-3-(4-bromo-1,3-thiazol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylimino]propanoyl]diazinane-3-carboxylate has a molecular weight of 475.37 g/mol, XLogP of 2.49, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-1-[(2E)-3-(4-bromo-1,3-thiazol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylimino]propanoyl]diazinane-3-carboxylate is sourced from PubChem (CID 178118052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).