7-[[2-amino-2-[3-(methylsulfinylmethyl)-4-(2,2,2-trifluoroacetyl)oxyphenyl]acetyl]amino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C23H22F3N5O7S4 — CID 70589587

About 7-[[2-amino-2-[3-(methylsulfinylmethyl)-4-(2,2,2-trifluoroacetyl)oxyphenyl]acetyl]amino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

7-[[2-amino-2-[3-(methylsulfinylmethyl)-4-(2,2,2-trifluoroacetyl)oxyphenyl]acetyl]amino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 70589587) has the molecular formula C23H22F3N5O7S4 and a molecular weight of 665.72 g/mol. Its IUPAC name is 7-[[2-amino-2-[3-(methylsulfinylmethyl)-4-(2,2,2-trifluoroacetyl)oxyphenyl]acetyl]amino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: 7-[[2-amino-2-[3-(methylsulfinylmethyl)-4-(2,2,2-trifluoroacetyl)oxyphenyl]acetyl]amino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 70589587
• Molecular Formula: C23H22F3N5O7S4
• Molecular Weight: 665.72 g/mol
• Exact Mass: 665.04
• IUPAC Name: 7-[[2-amino-2-[3-(methylsulfinylmethyl)-4-(2,2,2-trifluoroacetyl)oxyphenyl]acetyl]amino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: Cc1nnc(SCC2=C(C(=O)O)N3C(=O)C(NC(=O)C(N)c4ccc(OC(=O)C(F)(F)F)c(CS(C)=O)c4)C3SC2)s1
• InChI: InChI=1S/C23H22F3N5O7S4/c1-9-29-30-22(41-9)40-7-12-6-39-19-15(18(33)31(19)16(12)20(34)35)28-17(32)14(27)10-3-4-13(11(5-10)8-42(2)37)38-21(36)23(24,25)26/h3-5,14-15,19H,6-8,27H2,1-2H3,(H,28,32)(H,34,35)
• InChIKey: ZAQPCAOMPYAEGV-UHFFFAOYSA-N
• XLogP: 1.72
• TPSA: 181.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	665.72
LogP ≤ 5	1.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-[[2-amino-2-[3-(methylsulfinylmethyl)-4-(2,2,2-trifluoroacetyl)oxyphenyl]acetyl]amino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of 7-[[2-amino-2-[3-(methylsulfinylmethyl)-4-(2,2,2-trifluoroacetyl)oxyphenyl]acetyl]amino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 70589587) is 7-[[2-amino-2-[3-(methylsulfinylmethyl)-4-(2,2,2-trifluoroacetyl)oxyphenyl]acetyl]amino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for 7-[[2-amino-2-[3-(methylsulfinylmethyl)-4-(2,2,2-trifluoroacetyl)oxyphenyl]acetyl]amino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for 7-[[2-amino-2-[3-(methylsulfinylmethyl)-4-(2,2,2-trifluoroacetyl)oxyphenyl]acetyl]amino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is Cc1nnc(SCC2=C(C(=O)O)N3C(=O)C(NC(=O)C(N)c4ccc(OC(=O)C(F)(F)F)c(CS(C)=O)c4)C3SC2)s1.

What is the InChIKey of 7-[[2-amino-2-[3-(methylsulfinylmethyl)-4-(2,2,2-trifluoroacetyl)oxyphenyl]acetyl]amino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is ZAQPCAOMPYAEGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3N5O7S4/c1-9-29-30-22(41-9)40-7-12-6-39-19-15(18(33)31(19)16(12)20(34)35)28-17(32)14(27)10-3-4-13(11(5-10)8-42(2)37)38-21(36)23(24,25)26/h3-5,14-15,19H,6-8,27H2,1-2H3,(H,28,32)(H,34,35).

What are the key properties of 7-[[2-amino-2-[3-(methylsulfinylmethyl)-4-(2,2,2-trifluoroacetyl)oxyphenyl]acetyl]amino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

7-[[2-amino-2-[3-(methylsulfinylmethyl)-4-(2,2,2-trifluoroacetyl)oxyphenyl]acetyl]amino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 665.72 g/mol, XLogP of 1.72, 10 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[[2-amino-2-[3-(methylsulfinylmethyl)-4-(2,2,2-trifluoroacetyl)oxyphenyl]acetyl]amino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 70589587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).