(6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(1-hydrazinyl-2-methyl-1-oxopropan-2-yl)oxyiminoacetyl]amino]-3-[[2-(methoxymethyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C25H29N11O7S3 — CID 57036567

About (6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(1-hydrazinyl-2-methyl-1-oxopropan-2-yl)oxyiminoacetyl]amino]-3-[[2-(methoxymethyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]sulfanylmethyl]-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-(1-hydrazinyl-2-methyl-1-oxopropan-2-yl)oxyiminoacetyl]amino]-3-[[2-(methoxymethyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 57036567) has the molecular formula C25H29N11O7S3 and a molecular weight of 691.78 g/mol. Its IUPAC name is (6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(1-hydrazinyl-2-methyl-1-oxopropan-2-yl)oxyiminoacetyl]amino]-3-[[2-(methoxymethyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]sulfanylmethyl]-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-(1-hydrazinyl-2-methyl-1-oxopropan-2-yl)oxyiminoacetyl]amino]-3-[[2-(methoxymethyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 57036567
• Molecular Formula: C25H29N11O7S3
• Molecular Weight: 691.78 g/mol
• Exact Mass: 691.14
• IUPAC Name: (6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(1-hydrazinyl-2-methyl-1-oxopropan-2-yl)oxyiminoacetyl]amino]-3-[[2-(methoxymethyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: COCc1nc2nc(C)cc(SCC3=C(C(=O)O)N4C(=O)C(NC(=O)C(=NOC(C)(C)C(=O)NN)c5csc(N)n5)[C@@H]4SC3)n2n1
• InChI: InChI=1S/C25H29N11O7S3/c1-10-5-14(36-24(28-10)30-13(33-36)6-42-4)44-7-11-8-45-20-16(19(38)35(20)17(11)21(39)40)31-18(37)15(12-9-46-23(26)29-12)34-43-25(2,3)22(41)32-27/h5,9,16,20H,6-8,27H2,1-4H3,(H2,26,29)(H,31,37)(H,32,41)(H,39,40)/t16?,20-/m0/s1
• InChIKey: OQORIENVMWGTPC-FZCLLLDFSA-N
• XLogP: -0.36
• TPSA: 254.64 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 17
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	691.78
LogP ≤ 5	-0.36
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', '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 (6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(1-hydrazinyl-2-methyl-1-oxopropan-2-yl)oxyiminoacetyl]amino]-3-[[2-(methoxymethyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]sulfanylmethyl]-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-(1-hydrazinyl-2-methyl-1-oxopropan-2-yl)oxyiminoacetyl]amino]-3-[[2-(methoxymethyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 57036567) is (6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(1-hydrazinyl-2-methyl-1-oxopropan-2-yl)oxyiminoacetyl]amino]-3-[[2-(methoxymethyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]sulfanylmethyl]-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-(1-hydrazinyl-2-methyl-1-oxopropan-2-yl)oxyiminoacetyl]amino]-3-[[2-(methoxymethyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]sulfanylmethyl]-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-(1-hydrazinyl-2-methyl-1-oxopropan-2-yl)oxyiminoacetyl]amino]-3-[[2-(methoxymethyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is COCc1nc2nc(C)cc(SCC3=C(C(=O)O)N4C(=O)C(NC(=O)C(=NOC(C)(C)C(=O)NN)c5csc(N)n5)[C@@H]4SC3)n2n1.

What is the InChIKey of (6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(1-hydrazinyl-2-methyl-1-oxopropan-2-yl)oxyiminoacetyl]amino]-3-[[2-(methoxymethyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is OQORIENVMWGTPC-FZCLLLDFSA-N. The full InChI is InChI=1S/C25H29N11O7S3/c1-10-5-14(36-24(28-10)30-13(33-36)6-42-4)44-7-11-8-45-20-16(19(38)35(20)17(11)21(39)40)31-18(37)15(12-9-46-23(26)29-12)34-43-25(2,3)22(41)32-27/h5,9,16,20H,6-8,27H2,1-4H3,(H2,26,29)(H,31,37)(H,32,41)(H,39,40)/t16?,20-/m0/s1.

What are the key properties of (6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(1-hydrazinyl-2-methyl-1-oxopropan-2-yl)oxyiminoacetyl]amino]-3-[[2-(methoxymethyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]sulfanylmethyl]-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-(1-hydrazinyl-2-methyl-1-oxopropan-2-yl)oxyiminoacetyl]amino]-3-[[2-(methoxymethyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 691.78 g/mol, XLogP of -0.36, 12 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(1-hydrazinyl-2-methyl-1-oxopropan-2-yl)oxyiminoacetyl]amino]-3-[[2-(methoxymethyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 57036567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).