(6S,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[(3S)-2-oxopyrrolidin-3-yl]oxyiminoacetyl]amino]-3-[(1-methyl-2H-[1,3]thiazolo[5,4-b]pyridin-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C24H24N8O6S4 — CID 57193048

About (6S,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[(3S)-2-oxopyrrolidin-3-yl]oxyiminoacetyl]amino]-3-[(1-methyl-2H-[1,3]thiazolo[5,4-b]pyridin-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6S,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[(3S)-2-oxopyrrolidin-3-yl]oxyiminoacetyl]amino]-3-[(1-methyl-2H-[1,3]thiazolo[5,4-b]pyridin-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 57193048) has the molecular formula C24H24N8O6S4 and a molecular weight of 648.77 g/mol. Its IUPAC name is (6S,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[(3S)-2-oxopyrrolidin-3-yl]oxyiminoacetyl]amino]-3-[(1-methyl-2H-[1,3]thiazolo[5,4-b]pyridin-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6S,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[(3S)-2-oxopyrrolidin-3-yl]oxyiminoacetyl]amino]-3-[(1-methyl-2H-[1,3]thiazolo[5,4-b]pyridin-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 57193048
• Molecular Formula: C24H24N8O6S4
• Molecular Weight: 648.77 g/mol
• Exact Mass: 648.07
• IUPAC Name: (6S,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[(3S)-2-oxopyrrolidin-3-yl]oxyiminoacetyl]amino]-3-[(1-methyl-2H-[1,3]thiazolo[5,4-b]pyridin-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: CN1c2cccnc2SC1SCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)C(=NO[C@H]3CCNC3=O)c3csc(N)n3)[C@@H]2SC1
• InChI: InChI=1S/C24H24N8O6S4/c1-31-12-3-2-5-27-19(12)42-24(31)41-8-10-7-39-21-15(20(35)32(21)16(10)22(36)37)29-18(34)14(11-9-40-23(25)28-11)30-38-13-4-6-26-17(13)33/h2-3,5,9,13,15,21,24H,4,6-8H2,1H3,(H2,25,28)(H,26,33)(H,29,34)(H,36,37)/t13-,15+,21-,24?/m0/s1
• InChIKey: MKTZXJVWIXHLBK-PNFSJKMHSA-N
• XLogP: 0.73
• TPSA: 192.44 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.77
LogP ≤ 5	0.73
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

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,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[(3S)-2-oxopyrrolidin-3-yl]oxyiminoacetyl]amino]-3-[(1-methyl-2H-[1,3]thiazolo[5,4-b]pyridin-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6S,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[(3S)-2-oxopyrrolidin-3-yl]oxyiminoacetyl]amino]-3-[(1-methyl-2H-[1,3]thiazolo[5,4-b]pyridin-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 57193048) is (6S,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[(3S)-2-oxopyrrolidin-3-yl]oxyiminoacetyl]amino]-3-[(1-methyl-2H-[1,3]thiazolo[5,4-b]pyridin-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6S,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[(3S)-2-oxopyrrolidin-3-yl]oxyiminoacetyl]amino]-3-[(1-methyl-2H-[1,3]thiazolo[5,4-b]pyridin-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6S,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[(3S)-2-oxopyrrolidin-3-yl]oxyiminoacetyl]amino]-3-[(1-methyl-2H-[1,3]thiazolo[5,4-b]pyridin-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CN1c2cccnc2SC1SCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)C(=NO[C@H]3CCNC3=O)c3csc(N)n3)[C@@H]2SC1.

What is the InChIKey of (6S,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[(3S)-2-oxopyrrolidin-3-yl]oxyiminoacetyl]amino]-3-[(1-methyl-2H-[1,3]thiazolo[5,4-b]pyridin-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is MKTZXJVWIXHLBK-PNFSJKMHSA-N. The full InChI is InChI=1S/C24H24N8O6S4/c1-31-12-3-2-5-27-19(12)42-24(31)41-8-10-7-39-21-15(20(35)32(21)16(10)22(36)37)29-18(34)14(11-9-40-23(25)28-11)30-38-13-4-6-26-17(13)33/h2-3,5,9,13,15,21,24H,4,6-8H2,1H3,(H2,25,28)(H,26,33)(H,29,34)(H,36,37)/t13-,15+,21-,24?/m0/s1.

What are the key properties of (6S,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[(3S)-2-oxopyrrolidin-3-yl]oxyiminoacetyl]amino]-3-[(1-methyl-2H-[1,3]thiazolo[5,4-b]pyridin-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6S,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[(3S)-2-oxopyrrolidin-3-yl]oxyiminoacetyl]amino]-3-[(1-methyl-2H-[1,3]thiazolo[5,4-b]pyridin-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 648.77 g/mol, XLogP of 0.73, 9 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (6S,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[(3S)-2-oxopyrrolidin-3-yl]oxyiminoacetyl]amino]-3-[(1-methyl-2H-[1,3]thiazolo[5,4-b]pyridin-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 57193048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).