(6R)-7-[[(2Z)-2-(2-formamido-1,3-thiazol-4-yl)-2-(2-formyloxyethoxyimino)acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C19H19N9O8S3 — CID 88659733

About (6R)-7-[[(2Z)-2-(2-formamido-1,3-thiazol-4-yl)-2-(2-formyloxyethoxyimino)acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R)-7-[[(2Z)-2-(2-formamido-1,3-thiazol-4-yl)-2-(2-formyloxyethoxyimino)acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 88659733) has the molecular formula C19H19N9O8S3 and a molecular weight of 597.62 g/mol. Its IUPAC name is (6R)-7-[[(2Z)-2-(2-formamido-1,3-thiazol-4-yl)-2-(2-formyloxyethoxyimino)acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6R)-7-[[(2Z)-2-(2-formamido-1,3-thiazol-4-yl)-2-(2-formyloxyethoxyimino)acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 88659733
• Molecular Formula: C19H19N9O8S3
• Molecular Weight: 597.62 g/mol
• Exact Mass: 597.05
• IUPAC Name: (6R)-7-[[(2Z)-2-(2-formamido-1,3-thiazol-4-yl)-2-(2-formyloxyethoxyimino)acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: Cn1nnnc1SCC1=C(C(=O)O)N2C(=O)C(NC(=O)/C(=N\OCCOC=O)c3csc(NC=O)n3)[C@H]2SC1
• InChI: InChI=1S/C19H19N9O8S3/c1-27-19(23-25-26-27)39-5-9-4-37-16-12(15(32)28(16)13(9)17(33)34)22-14(31)11(24-36-3-2-35-8-30)10-6-38-18(21-10)20-7-29/h6-8,12,16H,2-5H2,1H3,(H,22,31)(H,33,34)(H,20,21,29)/b24-11-/t12?,16-/m1/s1
• InChIKey: BHCVYWQFKQGUKW-CKDYGOIKSA-N
• XLogP: -1.34
• TPSA: 220.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 14
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.62
LogP ≤ 5	-1.34
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[[(2Z)-2-(2-formamido-1,3-thiazol-4-yl)-2-(2-formyloxyethoxyimino)acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6R)-7-[[(2Z)-2-(2-formamido-1,3-thiazol-4-yl)-2-(2-formyloxyethoxyimino)acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 88659733) is (6R)-7-[[(2Z)-2-(2-formamido-1,3-thiazol-4-yl)-2-(2-formyloxyethoxyimino)acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6R)-7-[[(2Z)-2-(2-formamido-1,3-thiazol-4-yl)-2-(2-formyloxyethoxyimino)acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6R)-7-[[(2Z)-2-(2-formamido-1,3-thiazol-4-yl)-2-(2-formyloxyethoxyimino)acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is Cn1nnnc1SCC1=C(C(=O)O)N2C(=O)C(NC(=O)/C(=N\OCCOC=O)c3csc(NC=O)n3)[C@H]2SC1.

What is the InChIKey of (6R)-7-[[(2Z)-2-(2-formamido-1,3-thiazol-4-yl)-2-(2-formyloxyethoxyimino)acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is BHCVYWQFKQGUKW-CKDYGOIKSA-N. The full InChI is InChI=1S/C19H19N9O8S3/c1-27-19(23-25-26-27)39-5-9-4-37-16-12(15(32)28(16)13(9)17(33)34)22-14(31)11(24-36-3-2-35-8-30)10-6-38-18(21-10)20-7-29/h6-8,12,16H,2-5H2,1H3,(H,22,31)(H,33,34)(H,20,21,29)/b24-11-/t12?,16-/m1/s1.

What are the key properties of (6R)-7-[[(2Z)-2-(2-formamido-1,3-thiazol-4-yl)-2-(2-formyloxyethoxyimino)acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6R)-7-[[(2Z)-2-(2-formamido-1,3-thiazol-4-yl)-2-(2-formyloxyethoxyimino)acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 597.62 g/mol, XLogP of -1.34, 14 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-7-[[(2Z)-2-(2-formamido-1,3-thiazol-4-yl)-2-(2-formyloxyethoxyimino)acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 88659733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).