1-acetyloxyethyl (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-prop-2-enoxyiminoacetyl]amino]-8-oxo-3-[[(Z)-2-pyridin-3-ylethenyl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C27H28N6O7S3 — CID 131714963

About 1-acetyloxyethyl (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-prop-2-enoxyiminoacetyl]amino]-8-oxo-3-[[(Z)-2-pyridin-3-ylethenyl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

1-acetyloxyethyl (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-prop-2-enoxyiminoacetyl]amino]-8-oxo-3-[[(Z)-2-pyridin-3-ylethenyl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 131714963) has the molecular formula C27H28N6O7S3 and a molecular weight of 644.76 g/mol. Its IUPAC name is 1-acetyloxyethyl (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-prop-2-enoxyiminoacetyl]amino]-8-oxo-3-[[(Z)-2-pyridin-3-ylethenyl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: 1-acetyloxyethyl (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-prop-2-enoxyiminoacetyl]amino]-8-oxo-3-[[(Z)-2-pyridin-3-ylethenyl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 131714963
• Molecular Formula: C27H28N6O7S3
• Molecular Weight: 644.76 g/mol
• Exact Mass: 644.12
• IUPAC Name: 1-acetyloxyethyl (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-prop-2-enoxyiminoacetyl]amino]-8-oxo-3-[[(Z)-2-pyridin-3-ylethenyl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: C=CCON=C(C(=O)NC1C(=O)N2C(C(=O)OC(C)OC(C)=O)=C(CS/C=C\c3cccnc3)CS[C@H]12)c1csc(N)n1
• InChI: InChI=1S/C27H28N6O7S3/c1-4-9-38-32-20(19-14-43-27(28)30-19)23(35)31-21-24(36)33-22(26(37)40-16(3)39-15(2)34)18(13-42-25(21)33)12-41-10-7-17-6-5-8-29-11-17/h4-8,10-11,14,16,21,25H,1,9,12-13H2,2-3H3,(H2,28,30)(H,31,35)/b10-7-,32-20?/t16?,21?,25-/m1/s1
• InChIKey: JGZYIPWSTAUABI-AHIHQDILSA-N
• XLogP: 2.54
• TPSA: 175.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	644.76
LogP ≤ 5	2.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-acetyloxyethyl (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-prop-2-enoxyiminoacetyl]amino]-8-oxo-3-[[(Z)-2-pyridin-3-ylethenyl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of 1-acetyloxyethyl (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-prop-2-enoxyiminoacetyl]amino]-8-oxo-3-[[(Z)-2-pyridin-3-ylethenyl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 131714963) is 1-acetyloxyethyl (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-prop-2-enoxyiminoacetyl]amino]-8-oxo-3-[[(Z)-2-pyridin-3-ylethenyl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for 1-acetyloxyethyl (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-prop-2-enoxyiminoacetyl]amino]-8-oxo-3-[[(Z)-2-pyridin-3-ylethenyl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for 1-acetyloxyethyl (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-prop-2-enoxyiminoacetyl]amino]-8-oxo-3-[[(Z)-2-pyridin-3-ylethenyl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is C=CCON=C(C(=O)NC1C(=O)N2C(C(=O)OC(C)OC(C)=O)=C(CS/C=C\c3cccnc3)CS[C@H]12)c1csc(N)n1.

What is the InChIKey of 1-acetyloxyethyl (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-prop-2-enoxyiminoacetyl]amino]-8-oxo-3-[[(Z)-2-pyridin-3-ylethenyl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is JGZYIPWSTAUABI-AHIHQDILSA-N. The full InChI is InChI=1S/C27H28N6O7S3/c1-4-9-38-32-20(19-14-43-27(28)30-19)23(35)31-21-24(36)33-22(26(37)40-16(3)39-15(2)34)18(13-42-25(21)33)12-41-10-7-17-6-5-8-29-11-17/h4-8,10-11,14,16,21,25H,1,9,12-13H2,2-3H3,(H2,28,30)(H,31,35)/b10-7-,32-20?/t16?,21?,25-/m1/s1.

What are the key properties of 1-acetyloxyethyl (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-prop-2-enoxyiminoacetyl]amino]-8-oxo-3-[[(Z)-2-pyridin-3-ylethenyl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

1-acetyloxyethyl (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-prop-2-enoxyiminoacetyl]amino]-8-oxo-3-[[(Z)-2-pyridin-3-ylethenyl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 644.76 g/mol, XLogP of 2.54, 13 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 1-acetyloxyethyl (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-prop-2-enoxyiminoacetyl]amino]-8-oxo-3-[[(Z)-2-pyridin-3-ylethenyl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 131714963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).