(6R,7R)-3-[[5-(carboxymethyl)-4-methyl-1,3-thiazol-2-yl]sulfanylmethyl]-7-[[2-methoxyimino-2-[2-(phosphonoamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C20H21N6O10PS4 — CID 141260088

About (6R,7R)-3-[[5-(carboxymethyl)-4-methyl-1,3-thiazol-2-yl]sulfanylmethyl]-7-[[2-methoxyimino-2-[2-(phosphonoamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R,7R)-3-[[5-(carboxymethyl)-4-methyl-1,3-thiazol-2-yl]sulfanylmethyl]-7-[[2-methoxyimino-2-[2-(phosphonoamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 141260088) has the molecular formula C20H21N6O10PS4 and a molecular weight of 664.66 g/mol. Its IUPAC name is (6R,7R)-3-[[5-(carboxymethyl)-4-methyl-1,3-thiazol-2-yl]sulfanylmethyl]-7-[[2-methoxyimino-2-[2-(phosphonoamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6R,7R)-3-[[5-(carboxymethyl)-4-methyl-1,3-thiazol-2-yl]sulfanylmethyl]-7-[[2-methoxyimino-2-[2-(phosphonoamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 141260088
• Molecular Formula: C20H21N6O10PS4
• Molecular Weight: 664.66 g/mol
• Exact Mass: 663.99
• IUPAC Name: (6R,7R)-3-[[5-(carboxymethyl)-4-methyl-1,3-thiazol-2-yl]sulfanylmethyl]-7-[[2-methoxyimino-2-[2-(phosphonoamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: CON=C(C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3nc(C)c(CC(=O)O)s3)CS[C@H]12)c1csc(NP(=O)(O)O)n1
• InChI: InChI=1S/C20H21N6O10PS4/c1-7-10(3-11(27)28)41-20(21-7)40-5-8-4-38-17-13(16(30)26(17)14(8)18(31)32)23-15(29)12(24-36-2)9-6-39-19(22-9)25-37(33,34)35/h6,13,17H,3-5H2,1-2H3,(H,23,29)(H,27,28)(H,31,32)(H3,22,25,33,34,35)/t13-,17-/m1/s1
• InChIKey: SZZDZRQHXSEKAA-CXAGYDPISA-N
• XLogP: 0.92
• TPSA: 240.94 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	664.66
LogP ≤ 5	0.92
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6R,7R)-3-[[5-(carboxymethyl)-4-methyl-1,3-thiazol-2-yl]sulfanylmethyl]-7-[[2-methoxyimino-2-[2-(phosphonoamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6R,7R)-3-[[5-(carboxymethyl)-4-methyl-1,3-thiazol-2-yl]sulfanylmethyl]-7-[[2-methoxyimino-2-[2-(phosphonoamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 141260088) is (6R,7R)-3-[[5-(carboxymethyl)-4-methyl-1,3-thiazol-2-yl]sulfanylmethyl]-7-[[2-methoxyimino-2-[2-(phosphonoamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6R,7R)-3-[[5-(carboxymethyl)-4-methyl-1,3-thiazol-2-yl]sulfanylmethyl]-7-[[2-methoxyimino-2-[2-(phosphonoamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6R,7R)-3-[[5-(carboxymethyl)-4-methyl-1,3-thiazol-2-yl]sulfanylmethyl]-7-[[2-methoxyimino-2-[2-(phosphonoamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CON=C(C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3nc(C)c(CC(=O)O)s3)CS[C@H]12)c1csc(NP(=O)(O)O)n1.

What is the InChIKey of (6R,7R)-3-[[5-(carboxymethyl)-4-methyl-1,3-thiazol-2-yl]sulfanylmethyl]-7-[[2-methoxyimino-2-[2-(phosphonoamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is SZZDZRQHXSEKAA-CXAGYDPISA-N. The full InChI is InChI=1S/C20H21N6O10PS4/c1-7-10(3-11(27)28)41-20(21-7)40-5-8-4-38-17-13(16(30)26(17)14(8)18(31)32)23-15(29)12(24-36-2)9-6-39-19(22-9)25-37(33,34)35/h6,13,17H,3-5H2,1-2H3,(H,23,29)(H,27,28)(H,31,32)(H3,22,25,33,34,35)/t13-,17-/m1/s1.

What are the key properties of (6R,7R)-3-[[5-(carboxymethyl)-4-methyl-1,3-thiazol-2-yl]sulfanylmethyl]-7-[[2-methoxyimino-2-[2-(phosphonoamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6R,7R)-3-[[5-(carboxymethyl)-4-methyl-1,3-thiazol-2-yl]sulfanylmethyl]-7-[[2-methoxyimino-2-[2-(phosphonoamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 664.66 g/mol, XLogP of 0.92, 12 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7R)-3-[[5-(carboxymethyl)-4-methyl-1,3-thiazol-2-yl]sulfanylmethyl]-7-[[2-methoxyimino-2-[2-(phosphonoamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 141260088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).