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

C24H26ClN7O5S3 — CID 59541633

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

7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-[[2-(pyrrolidin-3-ylsulfanylmethyl)-3-pyridinyl]sulfanyl]-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 59541633) has the molecular formula C24H26ClN7O5S3 and a molecular weight of 624.17 g/mol. Its IUPAC name is 7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-[[2-(pyrrolidin-3-ylsulfanylmethyl)-3-pyridinyl]sulfanyl]-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: 7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-[[2-(pyrrolidin-3-ylsulfanylmethyl)-3-pyridinyl]sulfanyl]-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 59541633
• Molecular Formula: C24H26ClN7O5S3
• Molecular Weight: 624.17 g/mol
• Exact Mass: 623.08
• IUPAC Name: 7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-[[2-(pyrrolidin-3-ylsulfanylmethyl)-3-pyridinyl]sulfanyl]-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: CO/N=C(\C(=O)NC1C(=O)N2C(C(=O)O)=C(Sc3cccnc3CSC3CCNC3)CCC12)c1nc(N)sc1Cl
• InChI: InChI=1S/C24H26ClN7O5S3/c1-37-31-18(17-20(25)40-24(26)30-17)21(33)29-16-13-4-5-15(19(23(35)36)32(13)22(16)34)39-14-3-2-7-28-12(14)10-38-11-6-8-27-9-11/h2-3,7,11,13,16,27H,4-6,8-10H2,1H3,(H2,26,30)(H,29,33)(H,35,36)/b31-18-
• InChIKey: AGOSORCQYAKIME-MNBJERMJSA-N
• XLogP: 2.30
• TPSA: 172.13 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.17
LogP ≤ 5	2.30
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-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-[[2-(pyrrolidin-3-ylsulfanylmethyl)-3-pyridinyl]sulfanyl]-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of 7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-[[2-(pyrrolidin-3-ylsulfanylmethyl)-3-pyridinyl]sulfanyl]-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 59541633) is 7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-[[2-(pyrrolidin-3-ylsulfanylmethyl)-3-pyridinyl]sulfanyl]-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

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

The canonical SMILES for 7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-[[2-(pyrrolidin-3-ylsulfanylmethyl)-3-pyridinyl]sulfanyl]-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CO/N=C(\C(=O)NC1C(=O)N2C(C(=O)O)=C(Sc3cccnc3CSC3CCNC3)CCC12)c1nc(N)sc1Cl.

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

The InChIKey is AGOSORCQYAKIME-MNBJERMJSA-N. The full InChI is InChI=1S/C24H26ClN7O5S3/c1-37-31-18(17-20(25)40-24(26)30-17)21(33)29-16-13-4-5-15(19(23(35)36)32(13)22(16)34)39-14-3-2-7-28-12(14)10-38-11-6-8-27-9-11/h2-3,7,11,13,16,27H,4-6,8-10H2,1H3,(H2,26,30)(H,29,33)(H,35,36)/b31-18-.

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

7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-[[2-(pyrrolidin-3-ylsulfanylmethyl)-3-pyridinyl]sulfanyl]-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 624.17 g/mol, XLogP of 2.30, 10 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-[[2-(pyrrolidin-3-ylsulfanylmethyl)-3-pyridinyl]sulfanyl]-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 59541633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).