3-[[1-(3-aminopropyl)tetrazol-5-yl]sulfanylmethyl]-7-[[(2E)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(carboxymethoxyimino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C18H21N11O7S3 — CID 13137645

About 3-[[1-(3-aminopropyl)tetrazol-5-yl]sulfanylmethyl]-7-[[(2E)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(carboxymethoxyimino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

3-[[1-(3-aminopropyl)tetrazol-5-yl]sulfanylmethyl]-7-[[(2E)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(carboxymethoxyimino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 13137645) has the molecular formula C18H21N11O7S3 and a molecular weight of 599.64 g/mol. Its IUPAC name is 3-[[1-(3-aminopropyl)tetrazol-5-yl]sulfanylmethyl]-7-[[(2E)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(carboxymethoxyimino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: 3-[[1-(3-aminopropyl)tetrazol-5-yl]sulfanylmethyl]-7-[[(2E)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(carboxymethoxyimino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 13137645
• Molecular Formula: C18H21N11O7S3
• Molecular Weight: 599.64 g/mol
• Exact Mass: 599.08
• IUPAC Name: 3-[[1-(3-aminopropyl)tetrazol-5-yl]sulfanylmethyl]-7-[[(2E)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(carboxymethoxyimino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: NCCCn1nnnc1SCC1=C(C(=O)O)N2C(=O)C(NC(=O)/C(=N/OCC(=O)O)c3nsc(N)n3)C2SC1
• InChI: InChI=1S/C18H21N11O7S3/c19-2-1-3-28-18(23-26-27-28)38-6-7-5-37-15-10(14(33)29(15)11(7)16(34)35)21-13(32)9(24-36-4-8(30)31)12-22-17(20)39-25-12/h10,15H,1-6,19H2,(H,21,32)(H,30,31)(H,34,35)(H2,20,22,25)/b24-9+
• InChIKey: RCLOCOMRJUXFHJ-PGGKNCGUSA-N
• XLogP: -2.21
• TPSA: 267.02 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 17
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.64
LogP ≤ 5	-2.21
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	17

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 3-[[1-(3-aminopropyl)tetrazol-5-yl]sulfanylmethyl]-7-[[(2E)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(carboxymethoxyimino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of 3-[[1-(3-aminopropyl)tetrazol-5-yl]sulfanylmethyl]-7-[[(2E)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(carboxymethoxyimino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 13137645) is 3-[[1-(3-aminopropyl)tetrazol-5-yl]sulfanylmethyl]-7-[[(2E)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(carboxymethoxyimino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for 3-[[1-(3-aminopropyl)tetrazol-5-yl]sulfanylmethyl]-7-[[(2E)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(carboxymethoxyimino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for 3-[[1-(3-aminopropyl)tetrazol-5-yl]sulfanylmethyl]-7-[[(2E)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(carboxymethoxyimino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is NCCCn1nnnc1SCC1=C(C(=O)O)N2C(=O)C(NC(=O)/C(=N/OCC(=O)O)c3nsc(N)n3)C2SC1.

What is the InChIKey of 3-[[1-(3-aminopropyl)tetrazol-5-yl]sulfanylmethyl]-7-[[(2E)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(carboxymethoxyimino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is RCLOCOMRJUXFHJ-PGGKNCGUSA-N. The full InChI is InChI=1S/C18H21N11O7S3/c19-2-1-3-28-18(23-26-27-28)38-6-7-5-37-15-10(14(33)29(15)11(7)16(34)35)21-13(32)9(24-36-4-8(30)31)12-22-17(20)39-25-12/h10,15H,1-6,19H2,(H,21,32)(H,30,31)(H,34,35)(H2,20,22,25)/b24-9+.

What are the key properties of 3-[[1-(3-aminopropyl)tetrazol-5-yl]sulfanylmethyl]-7-[[(2E)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(carboxymethoxyimino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

3-[[1-(3-aminopropyl)tetrazol-5-yl]sulfanylmethyl]-7-[[(2E)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(carboxymethoxyimino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 599.64 g/mol, XLogP of -2.21, 13 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[1-(3-aminopropyl)tetrazol-5-yl]sulfanylmethyl]-7-[[(2E)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(carboxymethoxyimino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 13137645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).