formyl (6S)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-3-[(Z)-2-(thiadiazol-4-yl)ethenyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C17H13N7O6S3 — CID 88625613

About formyl (6S)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-3-[(Z)-2-(thiadiazol-4-yl)ethenyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

formyl (6S)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-3-[(Z)-2-(thiadiazol-4-yl)ethenyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 88625613) has the molecular formula C17H13N7O6S3 and a molecular weight of 507.54 g/mol. Its IUPAC name is formyl (6S)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-3-[(Z)-2-(thiadiazol-4-yl)ethenyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: formyl (6S)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-3-[(Z)-2-(thiadiazol-4-yl)ethenyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 88625613
• Molecular Formula: C17H13N7O6S3
• Molecular Weight: 507.54 g/mol
• Exact Mass: 507.01
• IUPAC Name: formyl (6S)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-3-[(Z)-2-(thiadiazol-4-yl)ethenyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: Nc1nc(/C(=N/O)C(=O)NC2C(=O)N3C(C(=O)OC=O)=C(/C=C\c4csnn4)CS[C@@H]23)cs1
• InChI: InChI=1S/C17H13N7O6S3/c18-17-19-9(5-32-17)10(22-29)13(26)20-11-14(27)24-12(16(28)30-6-25)7(3-31-15(11)24)1-2-8-4-33-23-21-8/h1-2,4-6,11,15,29H,3H2,(H2,18,19)(H,20,26)/b2-1-,22-10-/t11?,15-/m0/s1
• InChIKey: NPVVQQUTJOHKHQ-YBJDXUQBSA-N
• XLogP: -0.18
• TPSA: 190.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.54
LogP ≤ 5	-0.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'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 formyl (6S)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-3-[(Z)-2-(thiadiazol-4-yl)ethenyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of formyl (6S)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-3-[(Z)-2-(thiadiazol-4-yl)ethenyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 88625613) is formyl (6S)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-3-[(Z)-2-(thiadiazol-4-yl)ethenyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for formyl (6S)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-3-[(Z)-2-(thiadiazol-4-yl)ethenyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for formyl (6S)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-3-[(Z)-2-(thiadiazol-4-yl)ethenyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is Nc1nc(/C(=N/O)C(=O)NC2C(=O)N3C(C(=O)OC=O)=C(/C=C\c4csnn4)CS[C@@H]23)cs1.

What is the InChIKey of formyl (6S)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-3-[(Z)-2-(thiadiazol-4-yl)ethenyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is NPVVQQUTJOHKHQ-YBJDXUQBSA-N. The full InChI is InChI=1S/C17H13N7O6S3/c18-17-19-9(5-32-17)10(22-29)13(26)20-11-14(27)24-12(16(28)30-6-25)7(3-31-15(11)24)1-2-8-4-33-23-21-8/h1-2,4-6,11,15,29H,3H2,(H2,18,19)(H,20,26)/b2-1-,22-10-/t11?,15-/m0/s1.

What are the key properties of formyl (6S)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-3-[(Z)-2-(thiadiazol-4-yl)ethenyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

formyl (6S)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-3-[(Z)-2-(thiadiazol-4-yl)ethenyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 507.54 g/mol, XLogP of -0.18, 7 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for formyl (6S)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-3-[(Z)-2-(thiadiazol-4-yl)ethenyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 88625613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).