2-[(Z)-[1-(5-amino-1,2,4-thiadiazol-3-yl)-2-[[(6R,7R)-3-[[(3E,5Z)-hepta-1,3,5-trien-4-yl]sulfanylmethyl]-8-oxo-2-(2H-tetrazol-5-yl)-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-2-oxoethylidene]amino]oxypropan-2-yl formate

C23H26N10O5S3 — CID 90143992

About 2-[(Z)-[1-(5-amino-1,2,4-thiadiazol-3-yl)-2-[[(6R,7R)-3-[[(3E,5Z)-hepta-1,3,5-trien-4-yl]sulfanylmethyl]-8-oxo-2-(2H-tetrazol-5-yl)-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-2-oxoethylidene]amino]oxypropan-2-yl formate

2-[(Z)-[1-(5-amino-1,2,4-thiadiazol-3-yl)-2-[[(6R,7R)-3-[[(3E,5Z)-hepta-1,3,5-trien-4-yl]sulfanylmethyl]-8-oxo-2-(2H-tetrazol-5-yl)-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-2-oxoethylidene]amino]oxypropan-2-yl formate (PubChem CID 90143992) has the molecular formula C23H26N10O5S3 and a molecular weight of 618.73 g/mol. Its IUPAC name is 2-[(Z)-[1-(5-amino-1,2,4-thiadiazol-3-yl)-2-[[(6R,7R)-3-[[(3E,5Z)-hepta-1,3,5-trien-4-yl]sulfanylmethyl]-8-oxo-2-(2H-tetrazol-5-yl)-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-2-oxoethylidene]amino]oxypropan-2-yl formate.

Molecular Properties

• Compound Name: 2-[(Z)-[1-(5-amino-1,2,4-thiadiazol-3-yl)-2-[[(6R,7R)-3-[[(3E,5Z)-hepta-1,3,5-trien-4-yl]sulfanylmethyl]-8-oxo-2-(2H-tetrazol-5-yl)-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-2-oxoethylidene]amino]oxypropan-2-yl formate
• PubChem CID: 90143992
• Molecular Formula: C23H26N10O5S3
• Molecular Weight: 618.73 g/mol
• Exact Mass: 618.12
• IUPAC Name: 2-[(Z)-[1-(5-amino-1,2,4-thiadiazol-3-yl)-2-[[(6R,7R)-3-[[(3E,5Z)-hepta-1,3,5-trien-4-yl]sulfanylmethyl]-8-oxo-2-(2H-tetrazol-5-yl)-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-2-oxoethylidene]amino]oxypropan-2-yl formate
• SMILES: C=C/C=C(\C=C/C)SCC1=C(c2nn[nH]n2)N2C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)OC=O)c3nsc(N)n3)[C@H]2SC1
• InChI: InChI=1S/C23H26N10O5S3/c1-5-7-13(8-6-2)39-9-12-10-40-21-15(20(36)33(21)16(12)18-27-31-32-28-18)25-19(35)14(17-26-22(24)41-30-17)29-38-23(3,4)37-11-34/h5-8,11,15,21H,1,9-10H2,2-4H3,(H,25,35)(H2,24,26,30)(H,27,28,31,32)/b8-6-,13-7+,29-14-/t15-,21-/m1/s1
• InChIKey: OGUWFPXTUDWHKR-YRSOTROMSA-N
• XLogP: 1.45
• TPSA: 203.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.73
LogP ≤ 5	1.45
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-[1-(5-amino-1,2,4-thiadiazol-3-yl)-2-[[(6R,7R)-3-[[(3E,5Z)-hepta-1,3,5-trien-4-yl]sulfanylmethyl]-8-oxo-2-(2H-tetrazol-5-yl)-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-2-oxoethylidene]amino]oxypropan-2-yl formate?

The IUPAC name of 2-[(Z)-[1-(5-amino-1,2,4-thiadiazol-3-yl)-2-[[(6R,7R)-3-[[(3E,5Z)-hepta-1,3,5-trien-4-yl]sulfanylmethyl]-8-oxo-2-(2H-tetrazol-5-yl)-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-2-oxoethylidene]amino]oxypropan-2-yl formate (CID 90143992) is 2-[(Z)-[1-(5-amino-1,2,4-thiadiazol-3-yl)-2-[[(6R,7R)-3-[[(3E,5Z)-hepta-1,3,5-trien-4-yl]sulfanylmethyl]-8-oxo-2-(2H-tetrazol-5-yl)-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-2-oxoethylidene]amino]oxypropan-2-yl formate.

What is the SMILES notation for 2-[(Z)-[1-(5-amino-1,2,4-thiadiazol-3-yl)-2-[[(6R,7R)-3-[[(3E,5Z)-hepta-1,3,5-trien-4-yl]sulfanylmethyl]-8-oxo-2-(2H-tetrazol-5-yl)-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-2-oxoethylidene]amino]oxypropan-2-yl formate?

The canonical SMILES for 2-[(Z)-[1-(5-amino-1,2,4-thiadiazol-3-yl)-2-[[(6R,7R)-3-[[(3E,5Z)-hepta-1,3,5-trien-4-yl]sulfanylmethyl]-8-oxo-2-(2H-tetrazol-5-yl)-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-2-oxoethylidene]amino]oxypropan-2-yl formate is C=C/C=C(\C=C/C)SCC1=C(c2nn[nH]n2)N2C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)OC=O)c3nsc(N)n3)[C@H]2SC1.

What is the InChIKey of 2-[(Z)-[1-(5-amino-1,2,4-thiadiazol-3-yl)-2-[[(6R,7R)-3-[[(3E,5Z)-hepta-1,3,5-trien-4-yl]sulfanylmethyl]-8-oxo-2-(2H-tetrazol-5-yl)-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-2-oxoethylidene]amino]oxypropan-2-yl formate?

The InChIKey is OGUWFPXTUDWHKR-YRSOTROMSA-N. The full InChI is InChI=1S/C23H26N10O5S3/c1-5-7-13(8-6-2)39-9-12-10-40-21-15(20(36)33(21)16(12)18-27-31-32-28-18)25-19(35)14(17-26-22(24)41-30-17)29-38-23(3,4)37-11-34/h5-8,11,15,21H,1,9-10H2,2-4H3,(H,25,35)(H2,24,26,30)(H,27,28,31,32)/b8-6-,13-7+,29-14-/t15-,21-/m1/s1.

What are the key properties of 2-[(Z)-[1-(5-amino-1,2,4-thiadiazol-3-yl)-2-[[(6R,7R)-3-[[(3E,5Z)-hepta-1,3,5-trien-4-yl]sulfanylmethyl]-8-oxo-2-(2H-tetrazol-5-yl)-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-2-oxoethylidene]amino]oxypropan-2-yl formate?

2-[(Z)-[1-(5-amino-1,2,4-thiadiazol-3-yl)-2-[[(6R,7R)-3-[[(3E,5Z)-hepta-1,3,5-trien-4-yl]sulfanylmethyl]-8-oxo-2-(2H-tetrazol-5-yl)-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-2-oxoethylidene]amino]oxypropan-2-yl formate has a molecular weight of 618.73 g/mol, XLogP of 1.45, 13 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(Z)-[1-(5-amino-1,2,4-thiadiazol-3-yl)-2-[[(6R,7R)-3-[[(3E,5Z)-hepta-1,3,5-trien-4-yl]sulfanylmethyl]-8-oxo-2-(2H-tetrazol-5-yl)-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-2-oxoethylidene]amino]oxypropan-2-yl formate is sourced from PubChem (CID 90143992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).