2-[[1-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-[[(6S)-2-carboxyoxy-3-(methylsulfanylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-2-oxoethylidene]amino]oxyacetic acid

C16H16ClN5O8S3 — CID 88637370

About 2-[[1-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-[[(6S)-2-carboxyoxy-3-(methylsulfanylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-2-oxoethylidene]amino]oxyacetic acid

2-[[1-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-[[(6S)-2-carboxyoxy-3-(methylsulfanylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-2-oxoethylidene]amino]oxyacetic acid (PubChem CID 88637370) has the molecular formula C16H16ClN5O8S3 and a molecular weight of 537.99 g/mol. Its IUPAC name is 2-[[1-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-[[(6S)-2-carboxyoxy-3-(methylsulfanylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-2-oxoethylidene]amino]oxyacetic acid.

Molecular Properties

• Compound Name: 2-[[1-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-[[(6S)-2-carboxyoxy-3-(methylsulfanylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-2-oxoethylidene]amino]oxyacetic acid
• PubChem CID: 88637370
• Molecular Formula: C16H16ClN5O8S3
• Molecular Weight: 537.99 g/mol
• Exact Mass: 536.98
• IUPAC Name: 2-[[1-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-[[(6S)-2-carboxyoxy-3-(methylsulfanylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-2-oxoethylidene]amino]oxyacetic acid
• SMILES: CSCC1=C(OC(=O)O)N2C(=O)C(NC(=O)C(=NOCC(=O)O)c3nc(N)sc3Cl)[C@@H]2SC1
• InChI: InChI=1S/C16H16ClN5O8S3/c1-31-3-5-4-32-14-9(12(26)22(14)13(5)30-16(27)28)19-11(25)8(21-29-2-6(23)24)7-10(17)33-15(18)20-7/h9,14H,2-4H2,1H3,(H2,18,20)(H,19,25)(H,23,24)(H,27,28)/t9?,14-/m0/s1
• InChIKey: NYLSUCBOGFRMMZ-RJSPSEDBSA-N
• XLogP: 0.85
• TPSA: 193.74 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.99
LogP ≤ 5	0.85
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

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 2-[[1-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-[[(6S)-2-carboxyoxy-3-(methylsulfanylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-2-oxoethylidene]amino]oxyacetic acid?

The IUPAC name of 2-[[1-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-[[(6S)-2-carboxyoxy-3-(methylsulfanylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-2-oxoethylidene]amino]oxyacetic acid (CID 88637370) is 2-[[1-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-[[(6S)-2-carboxyoxy-3-(methylsulfanylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-2-oxoethylidene]amino]oxyacetic acid.

What is the SMILES notation for 2-[[1-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-[[(6S)-2-carboxyoxy-3-(methylsulfanylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-2-oxoethylidene]amino]oxyacetic acid?

The canonical SMILES for 2-[[1-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-[[(6S)-2-carboxyoxy-3-(methylsulfanylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-2-oxoethylidene]amino]oxyacetic acid is CSCC1=C(OC(=O)O)N2C(=O)C(NC(=O)C(=NOCC(=O)O)c3nc(N)sc3Cl)[C@@H]2SC1.

What is the InChIKey of 2-[[1-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-[[(6S)-2-carboxyoxy-3-(methylsulfanylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-2-oxoethylidene]amino]oxyacetic acid?

The InChIKey is NYLSUCBOGFRMMZ-RJSPSEDBSA-N. The full InChI is InChI=1S/C16H16ClN5O8S3/c1-31-3-5-4-32-14-9(12(26)22(14)13(5)30-16(27)28)19-11(25)8(21-29-2-6(23)24)7-10(17)33-15(18)20-7/h9,14H,2-4H2,1H3,(H2,18,20)(H,19,25)(H,23,24)(H,27,28)/t9?,14-/m0/s1.

What are the key properties of 2-[[1-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-[[(6S)-2-carboxyoxy-3-(methylsulfanylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-2-oxoethylidene]amino]oxyacetic acid?

2-[[1-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-[[(6S)-2-carboxyoxy-3-(methylsulfanylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-2-oxoethylidene]amino]oxyacetic acid has a molecular weight of 537.99 g/mol, XLogP of 0.85, 9 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[1-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-[[(6S)-2-carboxyoxy-3-(methylsulfanylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-2-oxoethylidene]amino]oxyacetic acid is sourced from PubChem (CID 88637370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).