7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[4-(2-chloroprop-2-enyl)-5,6-dioxo-1H-1,2,4-triazin-3-yl]sulfanylmethyl]-8-oxo-4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C20H19ClN8O7S3 — CID 54190582

About 7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[4-(2-chloroprop-2-enyl)-5,6-dioxo-1H-1,2,4-triazin-3-yl]sulfanylmethyl]-8-oxo-4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[4-(2-chloroprop-2-enyl)-5,6-dioxo-1H-1,2,4-triazin-3-yl]sulfanylmethyl]-8-oxo-4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 54190582) has the molecular formula C20H19ClN8O7S3 and a molecular weight of 615.08 g/mol. Its IUPAC name is 7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[4-(2-chloroprop-2-enyl)-5,6-dioxo-1H-1,2,4-triazin-3-yl]sulfanylmethyl]-8-oxo-4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: 7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[4-(2-chloroprop-2-enyl)-5,6-dioxo-1H-1,2,4-triazin-3-yl]sulfanylmethyl]-8-oxo-4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 54190582
• Molecular Formula: C20H19ClN8O7S3
• Molecular Weight: 615.08 g/mol
• Exact Mass: 614.02
• IUPAC Name: 7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[4-(2-chloroprop-2-enyl)-5,6-dioxo-1H-1,2,4-triazin-3-yl]sulfanylmethyl]-8-oxo-4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: C=C(Cl)Cn1c(SCC2=C(C(=O)O)N3C(=O)C(NC(=O)C(=NOC)c4csc(N)n4)C3CS2)n[nH]c(=O)c1=O
• InChI: InChI=1S/C20H19ClN8O7S3/c1-7(21)3-28-17(33)15(31)25-26-20(28)39-6-10-13(18(34)35)29-9(5-37-10)12(16(29)32)24-14(30)11(27-36-2)8-4-38-19(22)23-8/h4,9,12H,1,3,5-6H2,2H3,(H2,22,23)(H,24,30)(H,25,31)(H,34,35)
• InChIKey: PIFMZMNTNNBQAA-UHFFFAOYSA-N
• XLogP: -0.40
• TPSA: 214.96 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.08
LogP ≤ 5	-0.40
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[4-(2-chloroprop-2-enyl)-5,6-dioxo-1H-1,2,4-triazin-3-yl]sulfanylmethyl]-8-oxo-4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of 7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[4-(2-chloroprop-2-enyl)-5,6-dioxo-1H-1,2,4-triazin-3-yl]sulfanylmethyl]-8-oxo-4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 54190582) is 7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[4-(2-chloroprop-2-enyl)-5,6-dioxo-1H-1,2,4-triazin-3-yl]sulfanylmethyl]-8-oxo-4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for 7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[4-(2-chloroprop-2-enyl)-5,6-dioxo-1H-1,2,4-triazin-3-yl]sulfanylmethyl]-8-oxo-4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for 7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[4-(2-chloroprop-2-enyl)-5,6-dioxo-1H-1,2,4-triazin-3-yl]sulfanylmethyl]-8-oxo-4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is C=C(Cl)Cn1c(SCC2=C(C(=O)O)N3C(=O)C(NC(=O)C(=NOC)c4csc(N)n4)C3CS2)n[nH]c(=O)c1=O.

What is the InChIKey of 7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[4-(2-chloroprop-2-enyl)-5,6-dioxo-1H-1,2,4-triazin-3-yl]sulfanylmethyl]-8-oxo-4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is PIFMZMNTNNBQAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN8O7S3/c1-7(21)3-28-17(33)15(31)25-26-20(28)39-6-10-13(18(34)35)29-9(5-37-10)12(16(29)32)24-14(30)11(27-36-2)8-4-38-19(22)23-8/h4,9,12H,1,3,5-6H2,2H3,(H2,22,23)(H,24,30)(H,25,31)(H,34,35).

What are the key properties of 7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[4-(2-chloroprop-2-enyl)-5,6-dioxo-1H-1,2,4-triazin-3-yl]sulfanylmethyl]-8-oxo-4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[4-(2-chloroprop-2-enyl)-5,6-dioxo-1H-1,2,4-triazin-3-yl]sulfanylmethyl]-8-oxo-4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 615.08 g/mol, XLogP of -0.40, 10 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[4-(2-chloroprop-2-enyl)-5,6-dioxo-1H-1,2,4-triazin-3-yl]sulfanylmethyl]-8-oxo-4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 54190582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).