disodium bis((6R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[1-(carboxymethyl)tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate)

C34H32N18Na2O14S6 — CID 173408482

About disodium bis((6R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[1-(carboxymethyl)tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate)

disodium bis((6R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[1-(carboxymethyl)tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate) (PubChem CID 173408482) has the molecular formula C34H32N18Na2O14S6 and a molecular weight of 1155.12 g/mol. Its IUPAC name is disodium bis((6R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[1-(carboxymethyl)tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate).

Molecular Properties

• Compound Name: disodium bis((6R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[1-(carboxymethyl)tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate)
• PubChem CID: 173408482
• Molecular Formula: C34H32N18Na2O14S6
• Molecular Weight: 1155.12 g/mol
• Exact Mass: 1154.05
• IUPAC Name: disodium bis((6R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[1-(carboxymethyl)tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate)
• SMILES: CO/N=C(\C(=O)NC1C(=O)N2C(C(=O)[O-])=C(CSc3nnnn3CC(=O)O)CS[C@H]12)c1csc(N)n1.CO/N=C(\C(=O)NC1C(=O)N2C(C(=O)[O-])=C(CSc3nnnn3CC(=O)O)CS[C@H]12)c1csc(N)n1.[Na+].[Na+]
• InChI: InChI=1S/2C17H17N9O7S3.2Na/c2*1-33-22-9(7-5-35-16(18)19-7)12(29)20-10-13(30)26-11(15(31)32)6(3-34-14(10)26)4-36-17-21-23-24-25(17)2-8(27)28;;/h2*5,10,14H,2-4H2,1H3,(H2,18,19)(H,20,29)(H,27,28)(H,31,32);;/q;;2*+1/p-2/b2*22-9-;;/t2*10?,14-;;/m11../s1
• InChIKey: CBVAJJSJHUWJDN-HPJQHCPPSA-L
• XLogP: -11.31
• TPSA: 461.88 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 32
• Rotatable Bonds: 20
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1155.12
LogP ≤ 5	-11.31
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	32

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 disodium bis((6R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[1-(carboxymethyl)tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate)?

The IUPAC name of disodium bis((6R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[1-(carboxymethyl)tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate) (CID 173408482) is disodium bis((6R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[1-(carboxymethyl)tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate).

What is the SMILES notation for disodium bis((6R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[1-(carboxymethyl)tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate)?

The canonical SMILES for disodium bis((6R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[1-(carboxymethyl)tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate) is CO/N=C(\C(=O)NC1C(=O)N2C(C(=O)[O-])=C(CSc3nnnn3CC(=O)O)CS[C@H]12)c1csc(N)n1.CO/N=C(\C(=O)NC1C(=O)N2C(C(=O)[O-])=C(CSc3nnnn3CC(=O)O)CS[C@H]12)c1csc(N)n1.[Na+].[Na+].

What is the InChIKey of disodium bis((6R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[1-(carboxymethyl)tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate)?

The InChIKey is CBVAJJSJHUWJDN-HPJQHCPPSA-L. The full InChI is InChI=1S/2C17H17N9O7S3.2Na/c2*1-33-22-9(7-5-35-16(18)19-7)12(29)20-10-13(30)26-11(15(31)32)6(3-34-14(10)26)4-36-17-21-23-24-25(17)2-8(27)28;;/h2*5,10,14H,2-4H2,1H3,(H2,18,19)(H,20,29)(H,27,28)(H,31,32);;/q;;2*+1/p-2/b2*22-9-;;/t2*10?,14-;;/m11../s1.

What are the key properties of disodium bis((6R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[1-(carboxymethyl)tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate)?

disodium bis((6R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[1-(carboxymethyl)tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate) has a molecular weight of 1155.12 g/mol, XLogP of -11.31, 20 rotatable bonds, 6 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for disodium bis((6R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[1-(carboxymethyl)tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate) is sourced from PubChem (CID 173408482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).