sodium (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-[[1-[3-(4-prop-2-enylpiperazin-1-yl)propyl]tetrazol-5-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate

C25H34N11NaO5S3 — CID 173412470

About sodium (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-[[1-[3-(4-prop-2-enylpiperazin-1-yl)propyl]tetrazol-5-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate

sodium (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-[[1-[3-(4-prop-2-enylpiperazin-1-yl)propyl]tetrazol-5-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate (PubChem CID 173412470) has the molecular formula C25H34N11NaO5S3 and a molecular weight of 687.81 g/mol. Its IUPAC name is sodium (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-[[1-[3-(4-prop-2-enylpiperazin-1-yl)propyl]tetrazol-5-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate.

Molecular Properties

• Compound Name: sodium (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-[[1-[3-(4-prop-2-enylpiperazin-1-yl)propyl]tetrazol-5-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate
• PubChem CID: 173412470
• Molecular Formula: C25H34N11NaO5S3
• Molecular Weight: 687.81 g/mol
• Exact Mass: 687.18
• IUPAC Name: sodium (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-[[1-[3-(4-prop-2-enylpiperazin-1-yl)propyl]tetrazol-5-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate
• SMILES: C=CCN1CCN(CCCn2nnnc2SCC2(C(=O)[O-])CS[C@@H]3C(NC(=O)C(=NOC)c4csc(N)n4)C(=O)N3C2)CC1.[Na+]
• InChI: InChI=1S/C25H35N11O5S3.Na/c1-3-5-33-8-10-34(11-9-33)6-4-7-36-24(29-31-32-36)44-15-25(22(39)40)13-35-20(38)18(21(35)43-14-25)28-19(37)17(30-41-2)16-12-42-23(26)27-16;/h3,12,18,21H,1,4-11,13-15H2,2H3,(H2,26,27)(H,28,37)(H,39,40);/q;+1/p-1/t18?,21-,25?;/m1./s1
• InChIKey: BHQPVZCLUVBABH-DFCMHPFJSA-M
• XLogP: -4.81
• TPSA: 200.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 17
• Rotatable Bonds: 14
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	687.81
LogP ≤ 5	-4.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'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 sodium (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-[[1-[3-(4-prop-2-enylpiperazin-1-yl)propyl]tetrazol-5-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate?

The IUPAC name of sodium (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-[[1-[3-(4-prop-2-enylpiperazin-1-yl)propyl]tetrazol-5-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate (CID 173412470) is sodium (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-[[1-[3-(4-prop-2-enylpiperazin-1-yl)propyl]tetrazol-5-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate.

What is the SMILES notation for sodium (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-[[1-[3-(4-prop-2-enylpiperazin-1-yl)propyl]tetrazol-5-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate?

The canonical SMILES for sodium (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-[[1-[3-(4-prop-2-enylpiperazin-1-yl)propyl]tetrazol-5-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate is C=CCN1CCN(CCCn2nnnc2SCC2(C(=O)[O-])CS[C@@H]3C(NC(=O)C(=NOC)c4csc(N)n4)C(=O)N3C2)CC1.[Na+].

What is the InChIKey of sodium (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-[[1-[3-(4-prop-2-enylpiperazin-1-yl)propyl]tetrazol-5-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate?

The InChIKey is BHQPVZCLUVBABH-DFCMHPFJSA-M. The full InChI is InChI=1S/C25H35N11O5S3.Na/c1-3-5-33-8-10-34(11-9-33)6-4-7-36-24(29-31-32-36)44-15-25(22(39)40)13-35-20(38)18(21(35)43-14-25)28-19(37)17(30-41-2)16-12-42-23(26)27-16;/h3,12,18,21H,1,4-11,13-15H2,2H3,(H2,26,27)(H,28,37)(H,39,40);/q;+1/p-1/t18?,21-,25?;/m1./s1.

What are the key properties of sodium (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-[[1-[3-(4-prop-2-enylpiperazin-1-yl)propyl]tetrazol-5-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate?

sodium (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-[[1-[3-(4-prop-2-enylpiperazin-1-yl)propyl]tetrazol-5-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate has a molecular weight of 687.81 g/mol, XLogP of -4.81, 14 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for sodium (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-[[1-[3-(4-prop-2-enylpiperazin-1-yl)propyl]tetrazol-5-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate is sourced from PubChem (CID 173412470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).