3-(2-acetamido-1,3-thiazol-5-yl)-7-[(2-amino-2-phenylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;2,2,2-trifluoroacetic acid

C22H20F3N5O7S2 — CID 88702709

IUPAC3-(2-acetamido-1,3-thiazol-5-yl)-7-[(2-amino-2-phenylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESCC(=O)Nc1ncc(C2=C(C(=O)O)N3C(=O)C(NC(=O)C(N)c4ccccc4)C3SC2)s1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H19N5O5S2.C2HF3O2/c1-9(26)23-20-22-7-12(32-20)11-8-31-18-14(17(28)25(18)15(11)19(29)30)24-16(27)13(21)10-5-3-2-4-6-10;3-2(4,5)1(6)7/h2-7,13-14,18H,8,21H2,1H3,(H,24,27)(H,29,30)(H,22,23,26);(H,6,7)
InChIKeyLRWMJCKEHTVSGN-UHFFFAOYSA-N
MW587.56 g/mol
LogP1.63
Rot. Bonds6

About 3-(2-acetamido-1,3-thiazol-5-yl)-7-[(2-amino-2-phenylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;2,2,2-trifluoroacetic acid

3-(2-acetamido-1,3-thiazol-5-yl)-7-[(2-amino-2-phenylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;2,2,2-trifluoroacetic acid (PubChem CID 88702709) has the molecular formula C22H20F3N5O7S2 and a molecular weight of 587.56 g/mol. Its IUPAC name is 3-(2-acetamido-1,3-thiazol-5-yl)-7-[(2-amino-2-phenylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-(2-acetamido-1,3-thiazol-5-yl)-7-[(2-amino-2-phenylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;2,2,2-trifluoroacetic acid
PubChem CID88702709
Molecular FormulaC22H20F3N5O7S2
Molecular Weight587.56 g/mol
Exact Mass587.08
IUPAC Name3-(2-acetamido-1,3-thiazol-5-yl)-7-[(2-amino-2-phenylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESCC(=O)Nc1ncc(C2=C(C(=O)O)N3C(=O)C(NC(=O)C(N)c4ccccc4)C3SC2)s1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H19N5O5S2.C2HF3O2/c1-9(26)23-20-22-7-12(32-20)11-8-31-18-14(17(28)25(18)15(11)19(29)30)24-16(27)13(21)10-5-3-2-4-6-10;3-2(4,5)1(6)7/h2-7,13-14,18H,8,21H2,1H3,(H,24,27)(H,29,30)(H,22,23,26);(H,6,7)
InChIKeyLRWMJCKEHTVSGN-UHFFFAOYSA-N
XLogP1.63
TPSA192.02 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500587.56
LogP ≤ 51.63
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-(2-acetamido-1,3-thiazol-5-yl)-7-[(2-amino-2-phenylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-(2-acetamido-1,3-thiazol-5-yl)-7-[(2-amino-2-phenylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;2,2,2-trifluoroacetic acid (CID 88702709) is 3-(2-acetamido-1,3-thiazol-5-yl)-7-[(2-amino-2-phenylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-(2-acetamido-1,3-thiazol-5-yl)-7-[(2-amino-2-phenylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-(2-acetamido-1,3-thiazol-5-yl)-7-[(2-amino-2-phenylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;2,2,2-trifluoroacetic acid is CC(=O)Nc1ncc(C2=C(C(=O)O)N3C(=O)C(NC(=O)C(N)c4ccccc4)C3SC2)s1.O=C(O)C(F)(F)F.
What is the InChIKey of 3-(2-acetamido-1,3-thiazol-5-yl)-7-[(2-amino-2-phenylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;2,2,2-trifluoroacetic acid?
The InChIKey is LRWMJCKEHTVSGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5O5S2.C2HF3O2/c1-9(26)23-20-22-7-12(32-20)11-8-31-18-14(17(28)25(18)15(11)19(29)30)24-16(27)13(21)10-5-3-2-4-6-10;3-2(4,5)1(6)7/h2-7,13-14,18H,8,21H2,1H3,(H,24,27)(H,29,30)(H,22,23,26);(H,6,7).
What are the key properties of 3-(2-acetamido-1,3-thiazol-5-yl)-7-[(2-amino-2-phenylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;2,2,2-trifluoroacetic acid?
3-(2-acetamido-1,3-thiazol-5-yl)-7-[(2-amino-2-phenylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;2,2,2-trifluoroacetic acid has a molecular weight of 587.56 g/mol, XLogP of 1.63, 6 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-acetamido-1,3-thiazol-5-yl)-7-[(2-amino-2-phenylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 88702709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).