3-(chloromethyl)-2-[7-oxo-3-(1-phenylethyl)-4-thia-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl]but-3-enoic acid

C17H17ClN2O3S — CID 70506077

IUPAC3-(chloromethyl)-2-[7-oxo-3-(1-phenylethyl)-4-thia-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl]but-3-enoic acid
SMILESC=C(CCl)C(C(=O)O)N1C(=O)C2N=C(C(C)c3ccccc3)SC21
InChIInChI=1S/C17H17ClN2O3S/c1-9(8-18)13(17(22)23)20-15(21)12-16(20)24-14(19-12)10(2)11-6-4-3-5-7-11/h3-7,10,12-13,16H,1,8H2,2H3,(H,22,23)
InChIKeyDKWLIBKCAJSDIW-UHFFFAOYSA-N
MW364.85 g/mol
LogP2.72
Rot. Bonds6

About 3-(chloromethyl)-2-[7-oxo-3-(1-phenylethyl)-4-thia-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl]but-3-enoic acid

3-(chloromethyl)-2-[7-oxo-3-(1-phenylethyl)-4-thia-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl]but-3-enoic acid (PubChem CID 70506077) has the molecular formula C17H17ClN2O3S and a molecular weight of 364.85 g/mol. Its IUPAC name is 3-(chloromethyl)-2-[7-oxo-3-(1-phenylethyl)-4-thia-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl]but-3-enoic acid.

Molecular Properties

Compound Name3-(chloromethyl)-2-[7-oxo-3-(1-phenylethyl)-4-thia-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl]but-3-enoic acid
PubChem CID70506077
Molecular FormulaC17H17ClN2O3S
Molecular Weight364.85 g/mol
Exact Mass364.06
IUPAC Name3-(chloromethyl)-2-[7-oxo-3-(1-phenylethyl)-4-thia-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl]but-3-enoic acid
SMILESC=C(CCl)C(C(=O)O)N1C(=O)C2N=C(C(C)c3ccccc3)SC21
InChIInChI=1S/C17H17ClN2O3S/c1-9(8-18)13(17(22)23)20-15(21)12-16(20)24-14(19-12)10(2)11-6-4-3-5-7-11/h3-7,10,12-13,16H,1,8H2,2H3,(H,22,23)
InChIKeyDKWLIBKCAJSDIW-UHFFFAOYSA-N
XLogP2.72
TPSA69.97 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.85
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(chloromethyl)-2-[7-oxo-3-(1-phenylethyl)-4-thia-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl]but-3-enoic acid?
The IUPAC name of 3-(chloromethyl)-2-[7-oxo-3-(1-phenylethyl)-4-thia-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl]but-3-enoic acid (CID 70506077) is 3-(chloromethyl)-2-[7-oxo-3-(1-phenylethyl)-4-thia-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl]but-3-enoic acid.
What is the SMILES notation for 3-(chloromethyl)-2-[7-oxo-3-(1-phenylethyl)-4-thia-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl]but-3-enoic acid?
The canonical SMILES for 3-(chloromethyl)-2-[7-oxo-3-(1-phenylethyl)-4-thia-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl]but-3-enoic acid is C=C(CCl)C(C(=O)O)N1C(=O)C2N=C(C(C)c3ccccc3)SC21.
What is the InChIKey of 3-(chloromethyl)-2-[7-oxo-3-(1-phenylethyl)-4-thia-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl]but-3-enoic acid?
The InChIKey is DKWLIBKCAJSDIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN2O3S/c1-9(8-18)13(17(22)23)20-15(21)12-16(20)24-14(19-12)10(2)11-6-4-3-5-7-11/h3-7,10,12-13,16H,1,8H2,2H3,(H,22,23).
What are the key properties of 3-(chloromethyl)-2-[7-oxo-3-(1-phenylethyl)-4-thia-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl]but-3-enoic acid?
3-(chloromethyl)-2-[7-oxo-3-(1-phenylethyl)-4-thia-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl]but-3-enoic acid has a molecular weight of 364.85 g/mol, XLogP of 2.72, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(chloromethyl)-2-[7-oxo-3-(1-phenylethyl)-4-thia-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl]but-3-enoic acid is sourced from PubChem (CID 70506077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).