[(1S)-1-propan-2-yloxycarbonyloxyethyl] (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-prop-1-en-2-yl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C22H27N5O8S2 — CID 135599789

About [(1S)-1-propan-2-yloxycarbonyloxyethyl] (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-prop-1-en-2-yl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

[(1S)-1-propan-2-yloxycarbonyloxyethyl] (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-prop-1-en-2-yl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 135599789) has the molecular formula C22H27N5O8S2 and a molecular weight of 553.62 g/mol. Its IUPAC name is [(1S)-1-propan-2-yloxycarbonyloxyethyl] (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-prop-1-en-2-yl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: [(1S)-1-propan-2-yloxycarbonyloxyethyl] (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-prop-1-en-2-yl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 135599789
• Molecular Formula: C22H27N5O8S2
• Molecular Weight: 553.62 g/mol
• Exact Mass: 553.13
• IUPAC Name: [(1S)-1-propan-2-yloxycarbonyloxyethyl] (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-prop-1-en-2-yl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: C=C(C)C1=C(C(=O)O[C@H](C)OC(=O)OC(C)C)N2C(=O)[C@@H](NC(=O)/C(=N\OC)c3csc(N)n3)[C@H]2SC1
• InChI: InChI=1S/C22H27N5O8S2/c1-9(2)12-7-36-19-15(25-17(28)14(26-32-6)13-8-37-21(23)24-13)18(29)27(19)16(12)20(30)34-11(5)35-22(31)33-10(3)4/h8,10-11,15,19H,1,7H2,2-6H3,(H2,23,24)(H,25,28)/b26-14-/t11-,15+,19+/m0/s1
• InChIKey: XIOOFNYGZIUTBU-CODNTFCVSA-N
• XLogP: 1.76
• TPSA: 171.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.62
LogP ≤ 5	1.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', '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 [(1S)-1-propan-2-yloxycarbonyloxyethyl] (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-prop-1-en-2-yl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of [(1S)-1-propan-2-yloxycarbonyloxyethyl] (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-prop-1-en-2-yl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 135599789) is [(1S)-1-propan-2-yloxycarbonyloxyethyl] (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-prop-1-en-2-yl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for [(1S)-1-propan-2-yloxycarbonyloxyethyl] (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-prop-1-en-2-yl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for [(1S)-1-propan-2-yloxycarbonyloxyethyl] (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-prop-1-en-2-yl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is C=C(C)C1=C(C(=O)O[C@H](C)OC(=O)OC(C)C)N2C(=O)[C@@H](NC(=O)/C(=N\OC)c3csc(N)n3)[C@H]2SC1.

What is the InChIKey of [(1S)-1-propan-2-yloxycarbonyloxyethyl] (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-prop-1-en-2-yl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is XIOOFNYGZIUTBU-CODNTFCVSA-N. The full InChI is InChI=1S/C22H27N5O8S2/c1-9(2)12-7-36-19-15(25-17(28)14(26-32-6)13-8-37-21(23)24-13)18(29)27(19)16(12)20(30)34-11(5)35-22(31)33-10(3)4/h8,10-11,15,19H,1,7H2,2-6H3,(H2,23,24)(H,25,28)/b26-14-/t11-,15+,19+/m0/s1.

What are the key properties of [(1S)-1-propan-2-yloxycarbonyloxyethyl] (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-prop-1-en-2-yl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

[(1S)-1-propan-2-yloxycarbonyloxyethyl] (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-prop-1-en-2-yl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 553.62 g/mol, XLogP of 1.76, 9 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S)-1-propan-2-yloxycarbonyloxyethyl] (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-prop-1-en-2-yl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 135599789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).