2,2,2-trichloroethyl 3-(chloromethyl)-2-[7-oxo-3-(phenoxymethyl)-4-thia-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl]but-3-enoate

C18H16Cl4N2O4S — CID 150684893

IUPAC2,2,2-trichloroethyl 3-(chloromethyl)-2-[7-oxo-3-(phenoxymethyl)-4-thia-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl]but-3-enoate
SMILESC=C(CCl)C(C(=O)OCC(Cl)(Cl)Cl)N1C(=O)C2N=C(COc3ccccc3)SC21
InChIInChI=1S/C18H16Cl4N2O4S/c1-10(7-19)14(17(26)28-9-18(20,21)22)24-15(25)13-16(24)29-12(23-13)8-27-11-5-3-2-4-6-11/h2-6,13-14,16H,1,7-9H2
InChIKeyJIQLHCXXNZVNIU-UHFFFAOYSA-N
MW498.22 g/mol
LogP3.82
Rot. Bonds8

About 2,2,2-trichloroethyl 3-(chloromethyl)-2-[7-oxo-3-(phenoxymethyl)-4-thia-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl]but-3-enoate

2,2,2-trichloroethyl 3-(chloromethyl)-2-[7-oxo-3-(phenoxymethyl)-4-thia-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl]but-3-enoate (PubChem CID 150684893) has the molecular formula C18H16Cl4N2O4S and a molecular weight of 498.22 g/mol. Its IUPAC name is 2,2,2-trichloroethyl 3-(chloromethyl)-2-[7-oxo-3-(phenoxymethyl)-4-thia-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl]but-3-enoate.

Molecular Properties

Compound Name2,2,2-trichloroethyl 3-(chloromethyl)-2-[7-oxo-3-(phenoxymethyl)-4-thia-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl]but-3-enoate
PubChem CID150684893
Molecular FormulaC18H16Cl4N2O4S
Molecular Weight498.22 g/mol
Exact Mass495.96
IUPAC Name2,2,2-trichloroethyl 3-(chloromethyl)-2-[7-oxo-3-(phenoxymethyl)-4-thia-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl]but-3-enoate
SMILESC=C(CCl)C(C(=O)OCC(Cl)(Cl)Cl)N1C(=O)C2N=C(COc3ccccc3)SC21
InChIInChI=1S/C18H16Cl4N2O4S/c1-10(7-19)14(17(26)28-9-18(20,21)22)24-15(25)13-16(24)29-12(23-13)8-27-11-5-3-2-4-6-11/h2-6,13-14,16H,1,7-9H2
InChIKeyJIQLHCXXNZVNIU-UHFFFAOYSA-N
XLogP3.82
TPSA68.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.22
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 2,2,2-trichloroethyl 3-(chloromethyl)-2-[7-oxo-3-(phenoxymethyl)-4-thia-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl]but-3-enoate?
The IUPAC name of 2,2,2-trichloroethyl 3-(chloromethyl)-2-[7-oxo-3-(phenoxymethyl)-4-thia-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl]but-3-enoate (CID 150684893) is 2,2,2-trichloroethyl 3-(chloromethyl)-2-[7-oxo-3-(phenoxymethyl)-4-thia-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl]but-3-enoate.
What is the SMILES notation for 2,2,2-trichloroethyl 3-(chloromethyl)-2-[7-oxo-3-(phenoxymethyl)-4-thia-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl]but-3-enoate?
The canonical SMILES for 2,2,2-trichloroethyl 3-(chloromethyl)-2-[7-oxo-3-(phenoxymethyl)-4-thia-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl]but-3-enoate is C=C(CCl)C(C(=O)OCC(Cl)(Cl)Cl)N1C(=O)C2N=C(COc3ccccc3)SC21.
What is the InChIKey of 2,2,2-trichloroethyl 3-(chloromethyl)-2-[7-oxo-3-(phenoxymethyl)-4-thia-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl]but-3-enoate?
The InChIKey is JIQLHCXXNZVNIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16Cl4N2O4S/c1-10(7-19)14(17(26)28-9-18(20,21)22)24-15(25)13-16(24)29-12(23-13)8-27-11-5-3-2-4-6-11/h2-6,13-14,16H,1,7-9H2.
What are the key properties of 2,2,2-trichloroethyl 3-(chloromethyl)-2-[7-oxo-3-(phenoxymethyl)-4-thia-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl]but-3-enoate?
2,2,2-trichloroethyl 3-(chloromethyl)-2-[7-oxo-3-(phenoxymethyl)-4-thia-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl]but-3-enoate has a molecular weight of 498.22 g/mol, XLogP of 3.82, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trichloroethyl 3-(chloromethyl)-2-[7-oxo-3-(phenoxymethyl)-4-thia-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl]but-3-enoate is sourced from PubChem (CID 150684893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).