(6R)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(carboxymethoxyimino)acetyl]amino]-8-oxo-3-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid

C21H20N10O7S3 — CID 173412240

About (6R)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(carboxymethoxyimino)acetyl]amino]-8-oxo-3-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid

(6R)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(carboxymethoxyimino)acetyl]amino]-8-oxo-3-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid (PubChem CID 173412240) has the molecular formula C21H20N10O7S3 and a molecular weight of 620.66 g/mol. Its IUPAC name is (6R)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(carboxymethoxyimino)acetyl]amino]-8-oxo-3-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid.

Molecular Properties

• Compound Name: (6R)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(carboxymethoxyimino)acetyl]amino]-8-oxo-3-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
• PubChem CID: 173412240
• Molecular Formula: C21H20N10O7S3
• Molecular Weight: 620.66 g/mol
• Exact Mass: 620.07
• IUPAC Name: (6R)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(carboxymethoxyimino)acetyl]amino]-8-oxo-3-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
• SMILES: Nc1nc(C(=NOCC(=O)O)C(=O)NC2C(=O)N3CC(CSc4nnnn4-c4ccccc4)(C(=O)O)CS[C@H]23)ns1
• InChI: InChI=1S/C21H20N10O7S3/c22-19-24-14(27-41-19)12(26-38-6-11(32)33)15(34)23-13-16(35)30-7-21(18(36)37,8-39-17(13)30)9-40-20-25-28-29-31(20)10-4-2-1-3-5-10/h1-5,13,17H,6-9H2,(H,23,34)(H,32,33)(H,36,37)(H2,22,24,27)/t13?,17-,21?/m1/s1
• InChIKey: AMPOSUCVLQJWQB-WAPLAKNRSA-N
• XLogP: -0.84
• TPSA: 241.00 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.66
LogP ≤ 5	-0.84
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

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 (6R)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(carboxymethoxyimino)acetyl]amino]-8-oxo-3-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?

The IUPAC name of (6R)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(carboxymethoxyimino)acetyl]amino]-8-oxo-3-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid (CID 173412240) is (6R)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(carboxymethoxyimino)acetyl]amino]-8-oxo-3-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid.

What is the SMILES notation for (6R)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(carboxymethoxyimino)acetyl]amino]-8-oxo-3-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?

The canonical SMILES for (6R)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(carboxymethoxyimino)acetyl]amino]-8-oxo-3-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid is Nc1nc(C(=NOCC(=O)O)C(=O)NC2C(=O)N3CC(CSc4nnnn4-c4ccccc4)(C(=O)O)CS[C@H]23)ns1.

What is the InChIKey of (6R)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(carboxymethoxyimino)acetyl]amino]-8-oxo-3-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?

The InChIKey is AMPOSUCVLQJWQB-WAPLAKNRSA-N. The full InChI is InChI=1S/C21H20N10O7S3/c22-19-24-14(27-41-19)12(26-38-6-11(32)33)15(34)23-13-16(35)30-7-21(18(36)37,8-39-17(13)30)9-40-20-25-28-29-31(20)10-4-2-1-3-5-10/h1-5,13,17H,6-9H2,(H,23,34)(H,32,33)(H,36,37)(H2,22,24,27)/t13?,17-,21?/m1/s1.

What are the key properties of (6R)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(carboxymethoxyimino)acetyl]amino]-8-oxo-3-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?

(6R)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(carboxymethoxyimino)acetyl]amino]-8-oxo-3-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid has a molecular weight of 620.66 g/mol, XLogP of -0.84, 11 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(carboxymethoxyimino)acetyl]amino]-8-oxo-3-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid is sourced from PubChem (CID 173412240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).