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

C16H18ClN5O7S3 — CID 173401915

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

(6R)-7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-(carboxymethoxyimino)acetyl]amino]-3-ethylsulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid (PubChem CID 173401915) has the molecular formula C16H18ClN5O7S3 and a molecular weight of 524.00 g/mol. Its IUPAC name is (6R)-7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-(carboxymethoxyimino)acetyl]amino]-3-ethylsulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid.

Molecular Properties

• Compound Name: (6R)-7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-(carboxymethoxyimino)acetyl]amino]-3-ethylsulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
• PubChem CID: 173401915
• Molecular Formula: C16H18ClN5O7S3
• Molecular Weight: 524.00 g/mol
• Exact Mass: 523.01
• IUPAC Name: (6R)-7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-(carboxymethoxyimino)acetyl]amino]-3-ethylsulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
• SMILES: CCSC1(C(=O)O)CS[C@@H]2C(NC(=O)C(=NOCC(=O)O)c3nc(N)sc3Cl)C(=O)N2C1
• InChI: InChI=1S/C16H18ClN5O7S3/c1-2-31-16(14(27)28)4-22-12(26)9(13(22)30-5-16)19-11(25)8(21-29-3-6(23)24)7-10(17)32-15(18)20-7/h9,13H,2-5H2,1H3,(H2,18,20)(H,19,25)(H,23,24)(H,27,28)/t9?,13-,16?/m1/s1
• InChIKey: YCUYPDWVSLVNJS-MQLBYTAOSA-N
• XLogP: 0.16
• TPSA: 184.51 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.00
LogP ≤ 5	0.16
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

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-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-(carboxymethoxyimino)acetyl]amino]-3-ethylsulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?

The IUPAC name of (6R)-7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-(carboxymethoxyimino)acetyl]amino]-3-ethylsulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid (CID 173401915) is (6R)-7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-(carboxymethoxyimino)acetyl]amino]-3-ethylsulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid.

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

The canonical SMILES for (6R)-7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-(carboxymethoxyimino)acetyl]amino]-3-ethylsulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid is CCSC1(C(=O)O)CS[C@@H]2C(NC(=O)C(=NOCC(=O)O)c3nc(N)sc3Cl)C(=O)N2C1.

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

The InChIKey is YCUYPDWVSLVNJS-MQLBYTAOSA-N. The full InChI is InChI=1S/C16H18ClN5O7S3/c1-2-31-16(14(27)28)4-22-12(26)9(13(22)30-5-16)19-11(25)8(21-29-3-6(23)24)7-10(17)32-15(18)20-7/h9,13H,2-5H2,1H3,(H2,18,20)(H,19,25)(H,23,24)(H,27,28)/t9?,13-,16?/m1/s1.

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

(6R)-7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-(carboxymethoxyimino)acetyl]amino]-3-ethylsulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid has a molecular weight of 524.00 g/mol, XLogP of 0.16, 9 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-(carboxymethoxyimino)acetyl]amino]-3-ethylsulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid is sourced from PubChem (CID 173401915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).