(6R)-3-(acetyloxymethyl)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[2-[2-[(3,4-dihydroxyphenyl)methylidene]hydrazinyl]-2-oxoethoxy]iminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C24H23N7O10S2 — CID 154414946

About (6R)-3-(acetyloxymethyl)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[2-[2-[(3,4-dihydroxyphenyl)methylidene]hydrazinyl]-2-oxoethoxy]iminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R)-3-(acetyloxymethyl)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[2-[2-[(3,4-dihydroxyphenyl)methylidene]hydrazinyl]-2-oxoethoxy]iminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 154414946) has the molecular formula C24H23N7O10S2 and a molecular weight of 633.62 g/mol. Its IUPAC name is (6R)-3-(acetyloxymethyl)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[2-[2-[(3,4-dihydroxyphenyl)methylidene]hydrazinyl]-2-oxoethoxy]iminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6R)-3-(acetyloxymethyl)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[2-[2-[(3,4-dihydroxyphenyl)methylidene]hydrazinyl]-2-oxoethoxy]iminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 154414946
• Molecular Formula: C24H23N7O10S2
• Molecular Weight: 633.62 g/mol
• Exact Mass: 633.09
• IUPAC Name: (6R)-3-(acetyloxymethyl)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[2-[2-[(3,4-dihydroxyphenyl)methylidene]hydrazinyl]-2-oxoethoxy]iminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: CC(=O)OCC1=C(C(=O)O)N2C(=O)C(NC(=O)C(=NOCC(=O)NN=Cc3ccc(O)c(O)c3)c3csc(N)n3)[C@H]2SC1
• InChI: InChI=1S/C24H23N7O10S2/c1-10(32)40-6-12-8-42-22-18(21(37)31(22)19(12)23(38)39)28-20(36)17(13-9-43-24(25)27-13)30-41-7-16(35)29-26-5-11-2-3-14(33)15(34)4-11/h2-5,9,18,22,33-34H,6-8H2,1H3,(H2,25,27)(H,28,36)(H,29,35)(H,38,39)/t18?,22-/m1/s1
• InChIKey: IPFNTNKKTMQVKY-LMNIDFBRSA-N
• XLogP: -0.69
• TPSA: 255.43 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	633.62
LogP ≤ 5	-0.69
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', '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)-3-(acetyloxymethyl)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[2-[2-[(3,4-dihydroxyphenyl)methylidene]hydrazinyl]-2-oxoethoxy]iminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6R)-3-(acetyloxymethyl)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[2-[2-[(3,4-dihydroxyphenyl)methylidene]hydrazinyl]-2-oxoethoxy]iminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 154414946) is (6R)-3-(acetyloxymethyl)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[2-[2-[(3,4-dihydroxyphenyl)methylidene]hydrazinyl]-2-oxoethoxy]iminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6R)-3-(acetyloxymethyl)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[2-[2-[(3,4-dihydroxyphenyl)methylidene]hydrazinyl]-2-oxoethoxy]iminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6R)-3-(acetyloxymethyl)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[2-[2-[(3,4-dihydroxyphenyl)methylidene]hydrazinyl]-2-oxoethoxy]iminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CC(=O)OCC1=C(C(=O)O)N2C(=O)C(NC(=O)C(=NOCC(=O)NN=Cc3ccc(O)c(O)c3)c3csc(N)n3)[C@H]2SC1.

What is the InChIKey of (6R)-3-(acetyloxymethyl)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[2-[2-[(3,4-dihydroxyphenyl)methylidene]hydrazinyl]-2-oxoethoxy]iminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is IPFNTNKKTMQVKY-LMNIDFBRSA-N. The full InChI is InChI=1S/C24H23N7O10S2/c1-10(32)40-6-12-8-42-22-18(21(37)31(22)19(12)23(38)39)28-20(36)17(13-9-43-24(25)27-13)30-41-7-16(35)29-26-5-11-2-3-14(33)15(34)4-11/h2-5,9,18,22,33-34H,6-8H2,1H3,(H2,25,27)(H,28,36)(H,29,35)(H,38,39)/t18?,22-/m1/s1.

What are the key properties of (6R)-3-(acetyloxymethyl)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[2-[2-[(3,4-dihydroxyphenyl)methylidene]hydrazinyl]-2-oxoethoxy]iminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6R)-3-(acetyloxymethyl)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[2-[2-[(3,4-dihydroxyphenyl)methylidene]hydrazinyl]-2-oxoethoxy]iminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 633.62 g/mol, XLogP of -0.69, 11 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-3-(acetyloxymethyl)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[2-[2-[(3,4-dihydroxyphenyl)methylidene]hydrazinyl]-2-oxoethoxy]iminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 154414946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).