(6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-(1H-imidazol-2-ylsulfanylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C17H17N7O5S3 — CID 88705653

About (6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-(1H-imidazol-2-ylsulfanylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-(1H-imidazol-2-ylsulfanylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 88705653) has the molecular formula C17H17N7O5S3 and a molecular weight of 495.57 g/mol. Its IUPAC name is (6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-(1H-imidazol-2-ylsulfanylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-(1H-imidazol-2-ylsulfanylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 88705653
• Molecular Formula: C17H17N7O5S3
• Molecular Weight: 495.57 g/mol
• Exact Mass: 495.05
• IUPAC Name: (6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-(1H-imidazol-2-ylsulfanylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: CON=C(C(=O)NC1C(=O)N2C(C(=O)O)=C(CSc3ncc[nH]3)CS[C@@H]12)c1csc(N)n1
• InChI: InChI=1S/C17H17N7O5S3/c1-29-23-9(8-6-31-16(18)21-8)12(25)22-10-13(26)24-11(15(27)28)7(4-30-14(10)24)5-32-17-19-2-3-20-17/h2-3,6,10,14H,4-5H2,1H3,(H2,18,21)(H,19,20)(H,22,25)(H,27,28)/t10?,14-/m0/s1
• InChIKey: JLUBVHDIOYQXKX-SBNLOKMTSA-N
• XLogP: 0.33
• TPSA: 175.89 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.57
LogP ≤ 5	0.33
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 (6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-(1H-imidazol-2-ylsulfanylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-(1H-imidazol-2-ylsulfanylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 88705653) is (6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-(1H-imidazol-2-ylsulfanylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-(1H-imidazol-2-ylsulfanylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-(1H-imidazol-2-ylsulfanylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CON=C(C(=O)NC1C(=O)N2C(C(=O)O)=C(CSc3ncc[nH]3)CS[C@@H]12)c1csc(N)n1.

What is the InChIKey of (6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-(1H-imidazol-2-ylsulfanylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is JLUBVHDIOYQXKX-SBNLOKMTSA-N. The full InChI is InChI=1S/C17H17N7O5S3/c1-29-23-9(8-6-31-16(18)21-8)12(25)22-10-13(26)24-11(15(27)28)7(4-30-14(10)24)5-32-17-19-2-3-20-17/h2-3,6,10,14H,4-5H2,1H3,(H2,18,21)(H,19,20)(H,22,25)(H,27,28)/t10?,14-/m0/s1.

What are the key properties of (6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-(1H-imidazol-2-ylsulfanylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-(1H-imidazol-2-ylsulfanylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 495.57 g/mol, XLogP of 0.33, 8 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-(1H-imidazol-2-ylsulfanylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 88705653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).