7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-pyridinyl]sulfanyl]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C25H28ClN7O7S2 — CID 91140798

About 7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-pyridinyl]sulfanyl]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-pyridinyl]sulfanyl]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 91140798) has the molecular formula C25H28ClN7O7S2 and a molecular weight of 638.13 g/mol. Its IUPAC name is 7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-pyridinyl]sulfanyl]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: 7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-pyridinyl]sulfanyl]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 91140798
• Molecular Formula: C25H28ClN7O7S2
• Molecular Weight: 638.13 g/mol
• Exact Mass: 637.12
• IUPAC Name: 7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-pyridinyl]sulfanyl]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: CON=C(C(=O)NC1C(=O)N2C(C(=O)O)=C(Sc3cccnc3CNC(=O)OC(C)(C)C)CCC12)c1nc(N)sc1Cl
• InChI: InChI=1S/C25H28ClN7O7S2/c1-25(2,3)40-24(38)29-10-11-13(6-5-9-28-11)41-14-8-7-12-15(21(35)33(12)18(14)22(36)37)30-20(34)17(32-39-4)16-19(26)42-23(27)31-16/h5-6,9,12,15H,7-8,10H2,1-4H3,(H2,27,31)(H,29,38)(H,30,34)(H,36,37)
• InChIKey: MROBRCVIXPJQSC-UHFFFAOYSA-N
• XLogP: 2.73
• TPSA: 198.43 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.13
LogP ≤ 5	2.73
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'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-5-chloro-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-pyridinyl]sulfanyl]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of 7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-pyridinyl]sulfanyl]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 91140798) is 7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-pyridinyl]sulfanyl]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for 7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-pyridinyl]sulfanyl]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for 7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-pyridinyl]sulfanyl]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CON=C(C(=O)NC1C(=O)N2C(C(=O)O)=C(Sc3cccnc3CNC(=O)OC(C)(C)C)CCC12)c1nc(N)sc1Cl.

What is the InChIKey of 7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-pyridinyl]sulfanyl]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is MROBRCVIXPJQSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClN7O7S2/c1-25(2,3)40-24(38)29-10-11-13(6-5-9-28-11)41-14-8-7-12-15(21(35)33(12)18(14)22(36)37)30-20(34)17(32-39-4)16-19(26)42-23(27)31-16/h5-6,9,12,15H,7-8,10H2,1-4H3,(H2,27,31)(H,29,38)(H,30,34)(H,36,37).

What are the key properties of 7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-pyridinyl]sulfanyl]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-pyridinyl]sulfanyl]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 638.13 g/mol, XLogP of 2.73, 9 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-pyridinyl]sulfanyl]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 91140798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).