2,2,2-trichloroethyl (6S)-3-acetyloxy-4-methylidene-5,8-dioxo-7-[(2-thiophen-2-ylacetyl)amino]-5lambda4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

About 2,2,2-trichloroethyl (6S)-3-acetyloxy-4-methylidene-5,8-dioxo-7-[(2-thiophen-2-ylacetyl)amino]-5lambda4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

2,2,2-trichloroethyl (6S)-3-acetyloxy-4-methylidene-5,8-dioxo-7-[(2-thiophen-2-ylacetyl)amino]-5lambda4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 18595342) has the molecular formula C18H15Cl3N2O7S2 and a molecular weight of 541.82 g/mol. Its IUPAC name is 2,2,2-trichloroethyl (6S)-3-acetyloxy-4-methylidene-5,8-dioxo-7-[(2-thiophen-2-ylacetyl)amino]-5lambda4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

Compound Name	2,2,2-trichloroethyl (6S)-3-acetyloxy-4-methylidene-5,8-dioxo-7-[(2-thiophen-2-ylacetyl)amino]-5lambda4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
PubChem CID	18595342
Molecular Formula	C18H15Cl3N2O7S2
Molecular Weight	541.82 g/mol
Exact Mass	539.94
IUPAC Name	2,2,2-trichloroethyl (6S)-3-acetyloxy-4-methylidene-5,8-dioxo-7-[(2-thiophen-2-ylacetyl)amino]-5lambda4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILES	C=C1C(OC(C)=O)=C(C(=O)OCC(Cl)(Cl)Cl)N2C(=O)C(NC(=O)Cc3cccs3)[C@@H]2S1=O
InChI	InChI=1S/C18H15Cl3N2O7S2/c1-8-14(30-9(2)24)13(17(27)29-7-18(19,20)21)23-15(26)12(16(23)32(8)28)22-11(25)6-10-4-3-5-31-10/h3-5,12,16H,1,6-7H2,2H3,(H,22,25)/t12?,16-,32?/m0/s1
InChIKey	NIMWJWIHOPLTSC-IQFNXUELSA-N
XLogP	1.91
TPSA	119.08 Å²
H-Bond Donors	1
H-Bond Acceptors	8
Rotatable Bonds	6
Heavy Atoms	32
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.82
LogP ≤ 5	1.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trichloroethyl (6S)-3-acetyloxy-4-methylidene-5,8-dioxo-7-[(2-thiophen-2-ylacetyl)amino]-5lambda4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of 2,2,2-trichloroethyl (6S)-3-acetyloxy-4-methylidene-5,8-dioxo-7-[(2-thiophen-2-ylacetyl)amino]-5lambda4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 18595342) is 2,2,2-trichloroethyl (6S)-3-acetyloxy-4-methylidene-5,8-dioxo-7-[(2-thiophen-2-ylacetyl)amino]-5lambda4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for 2,2,2-trichloroethyl (6S)-3-acetyloxy-4-methylidene-5,8-dioxo-7-[(2-thiophen-2-ylacetyl)amino]-5lambda4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for 2,2,2-trichloroethyl (6S)-3-acetyloxy-4-methylidene-5,8-dioxo-7-[(2-thiophen-2-ylacetyl)amino]-5lambda4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is C=C1C(OC(C)=O)=C(C(=O)OCC(Cl)(Cl)Cl)N2C(=O)C(NC(=O)Cc3cccs3)[C@@H]2S1=O.

What is the InChIKey of 2,2,2-trichloroethyl (6S)-3-acetyloxy-4-methylidene-5,8-dioxo-7-[(2-thiophen-2-ylacetyl)amino]-5lambda4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is NIMWJWIHOPLTSC-IQFNXUELSA-N. The full InChI is InChI=1S/C18H15Cl3N2O7S2/c1-8-14(30-9(2)24)13(17(27)29-7-18(19,20)21)23-15(26)12(16(23)32(8)28)22-11(25)6-10-4-3-5-31-10/h3-5,12,16H,1,6-7H2,2H3,(H,22,25)/t12?,16-,32?/m0/s1.

What are the key properties of 2,2,2-trichloroethyl (6S)-3-acetyloxy-4-methylidene-5,8-dioxo-7-[(2-thiophen-2-ylacetyl)amino]-5lambda4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

2,2,2-trichloroethyl (6S)-3-acetyloxy-4-methylidene-5,8-dioxo-7-[(2-thiophen-2-ylacetyl)amino]-5lambda4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 541.82 g/mol, XLogP of 1.91, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2,2-trichloroethyl (6S)-3-acetyloxy-4-methylidene-5,8-dioxo-7-[(2-thiophen-2-ylacetyl)amino]-5lambda4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 18595342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).