(6S,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(2H-tetrazol-5-ylmethoxyimino)acetyl]amino]-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;dihydrochloride

C20H20Cl2N10O5S2 — CID 88751303

About (6S,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(2H-tetrazol-5-ylmethoxyimino)acetyl]amino]-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;dihydrochloride

(6S,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(2H-tetrazol-5-ylmethoxyimino)acetyl]amino]-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;dihydrochloride (PubChem CID 88751303) has the molecular formula C20H20Cl2N10O5S2 and a molecular weight of 615.49 g/mol. Its IUPAC name is (6S,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(2H-tetrazol-5-ylmethoxyimino)acetyl]amino]-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;dihydrochloride.

Molecular Properties

• Compound Name: (6S,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(2H-tetrazol-5-ylmethoxyimino)acetyl]amino]-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;dihydrochloride
• PubChem CID: 88751303
• Molecular Formula: C20H20Cl2N10O5S2
• Molecular Weight: 615.49 g/mol
• Exact Mass: 614.04
• IUPAC Name: (6S,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(2H-tetrazol-5-ylmethoxyimino)acetyl]amino]-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;dihydrochloride
• SMILES: Cl.Cl.Nc1nc(C(=NOCc2nn[nH]n2)C(=O)N[C@@H]2C(=O)N3C(C(=O)[O-])=C(C[n+]4ccccc4)CS[C@@H]23)cs1
• InChI: InChI=1S/C20H18N10O5S2.2ClH/c21-20-22-11(9-37-20)13(26-35-7-12-24-27-28-25-12)16(31)23-14-17(32)30-15(19(33)34)10(8-36-18(14)30)6-29-4-2-1-3-5-29;;/h1-5,9,14,18H,6-8H2,(H4-,21,22,23,24,25,27,28,31,33,34);2*1H/t14-,18+;;/m1../s1
• InChIKey: YFZNEJKEGBJTDZ-GHIKQRHISA-N
• XLogP: -1.61
• TPSA: 208.38 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.49
LogP ≤ 5	-1.61
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6S,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(2H-tetrazol-5-ylmethoxyimino)acetyl]amino]-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;dihydrochloride?

The IUPAC name of (6S,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(2H-tetrazol-5-ylmethoxyimino)acetyl]amino]-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;dihydrochloride (CID 88751303) is (6S,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(2H-tetrazol-5-ylmethoxyimino)acetyl]amino]-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;dihydrochloride.

What is the SMILES notation for (6S,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(2H-tetrazol-5-ylmethoxyimino)acetyl]amino]-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;dihydrochloride?

The canonical SMILES for (6S,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(2H-tetrazol-5-ylmethoxyimino)acetyl]amino]-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;dihydrochloride is Cl.Cl.Nc1nc(C(=NOCc2nn[nH]n2)C(=O)N[C@@H]2C(=O)N3C(C(=O)[O-])=C(C[n+]4ccccc4)CS[C@@H]23)cs1.

What is the InChIKey of (6S,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(2H-tetrazol-5-ylmethoxyimino)acetyl]amino]-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;dihydrochloride?

The InChIKey is YFZNEJKEGBJTDZ-GHIKQRHISA-N. The full InChI is InChI=1S/C20H18N10O5S2.2ClH/c21-20-22-11(9-37-20)13(26-35-7-12-24-27-28-25-12)16(31)23-14-17(32)30-15(19(33)34)10(8-36-18(14)30)6-29-4-2-1-3-5-29;;/h1-5,9,14,18H,6-8H2,(H4-,21,22,23,24,25,27,28,31,33,34);2*1H/t14-,18+;;/m1../s1.

What are the key properties of (6S,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(2H-tetrazol-5-ylmethoxyimino)acetyl]amino]-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;dihydrochloride?

(6S,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(2H-tetrazol-5-ylmethoxyimino)acetyl]amino]-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;dihydrochloride has a molecular weight of 615.49 g/mol, XLogP of -1.61, 9 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (6S,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(2H-tetrazol-5-ylmethoxyimino)acetyl]amino]-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;dihydrochloride is sourced from PubChem (CID 88751303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).