7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C17H15N7O5S4 — CID 85444967

About 7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 85444967) has the molecular formula C17H15N7O5S4 and a molecular weight of 525.62 g/mol. Its IUPAC name is 7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethenyl]-8-oxo-5-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-hydroxyiminoacetyl]amino]-3-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 85444967
• Molecular Formula: C17H15N7O5S4
• Molecular Weight: 525.62 g/mol
• Exact Mass: 525.00
• IUPAC Name: 7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: Cc1nnc(SC=CC2=C(C(=O)O)N3C(=O)C(NC(=O)C(=NO)c4csc(N)n4)C3SC2)s1
• InChI: InChI=1S/C17H15N7O5S4/c1-6-21-22-17(33-6)30-3-2-7-4-31-14-10(13(26)24(14)11(7)15(27)28)20-12(25)9(23-29)8-5-32-16(18)19-8/h2-3,5,10,14,29H,4H2,1H3,(H2,18,19)(H,20,25)(H,27,28)
• InChIKey: SVZCPXAOTVFTTH-UHFFFAOYSA-N
• XLogP: 1.11
• TPSA: 183.99 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.62
LogP ≤ 5	1.11
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_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-hydroxyiminoacetyl]amino]-3-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethenyl]-8-oxo-5-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-hydroxyiminoacetyl]amino]-3-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 85444967) is 7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethenyl]-8-oxo-5-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-hydroxyiminoacetyl]amino]-3-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethenyl]-8-oxo-5-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-hydroxyiminoacetyl]amino]-3-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is Cc1nnc(SC=CC2=C(C(=O)O)N3C(=O)C(NC(=O)C(=NO)c4csc(N)n4)C3SC2)s1.

What is the InChIKey of 7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is SVZCPXAOTVFTTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N7O5S4/c1-6-21-22-17(33-6)30-3-2-7-4-31-14-10(13(26)24(14)11(7)15(27)28)20-12(25)9(23-29)8-5-32-16(18)19-8/h2-3,5,10,14,29H,4H2,1H3,(H2,18,19)(H,20,25)(H,27,28).

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

7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 525.62 g/mol, XLogP of 1.11, 7 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 85444967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).