3-[[4-(acetylsulfanylmethyl)-2,6-dimethylphenyl]methyl]-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C25H27N5O6S3 — CID 78076739

About 3-[[4-(acetylsulfanylmethyl)-2,6-dimethylphenyl]methyl]-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

3-[[4-(acetylsulfanylmethyl)-2,6-dimethylphenyl]methyl]-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 78076739) has the molecular formula C25H27N5O6S3 and a molecular weight of 589.72 g/mol. Its IUPAC name is 3-[[4-(acetylsulfanylmethyl)-2,6-dimethylphenyl]methyl]-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: 3-[[4-(acetylsulfanylmethyl)-2,6-dimethylphenyl]methyl]-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 78076739
• Molecular Formula: C25H27N5O6S3
• Molecular Weight: 589.72 g/mol
• Exact Mass: 589.11
• IUPAC Name: 3-[[4-(acetylsulfanylmethyl)-2,6-dimethylphenyl]methyl]-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: CON=C(C(=O)NC1C(=O)N2C(C(=O)O)=C(Cc3c(C)cc(CSC(C)=O)cc3C)CSC12)c1csc(N)n1
• InChI: InChI=1S/C25H27N5O6S3/c1-11-5-14(8-37-13(3)31)6-12(2)16(11)7-15-9-38-23-19(22(33)30(23)20(15)24(34)35)28-21(32)18(29-36-4)17-10-39-25(26)27-17/h5-6,10,19,23H,7-9H2,1-4H3,(H2,26,27)(H,28,32)(H,34,35)
• InChIKey: SPOHDSIMZXFJDK-UHFFFAOYSA-N
• XLogP: 2.45
• TPSA: 164.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.72
LogP ≤ 5	2.45
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(acetylsulfanylmethyl)-2,6-dimethylphenyl]methyl]-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of 3-[[4-(acetylsulfanylmethyl)-2,6-dimethylphenyl]methyl]-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 78076739) is 3-[[4-(acetylsulfanylmethyl)-2,6-dimethylphenyl]methyl]-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for 3-[[4-(acetylsulfanylmethyl)-2,6-dimethylphenyl]methyl]-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for 3-[[4-(acetylsulfanylmethyl)-2,6-dimethylphenyl]methyl]-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CON=C(C(=O)NC1C(=O)N2C(C(=O)O)=C(Cc3c(C)cc(CSC(C)=O)cc3C)CSC12)c1csc(N)n1.

What is the InChIKey of 3-[[4-(acetylsulfanylmethyl)-2,6-dimethylphenyl]methyl]-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is SPOHDSIMZXFJDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O6S3/c1-11-5-14(8-37-13(3)31)6-12(2)16(11)7-15-9-38-23-19(22(33)30(23)20(15)24(34)35)28-21(32)18(29-36-4)17-10-39-25(26)27-17/h5-6,10,19,23H,7-9H2,1-4H3,(H2,26,27)(H,28,32)(H,34,35).

What are the key properties of 3-[[4-(acetylsulfanylmethyl)-2,6-dimethylphenyl]methyl]-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

3-[[4-(acetylsulfanylmethyl)-2,6-dimethylphenyl]methyl]-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 589.72 g/mol, XLogP of 2.45, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-(acetylsulfanylmethyl)-2,6-dimethylphenyl]methyl]-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 78076739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).