(6S,7R)-3-(chloromethyl)-7-[[2-[5-[(2-methylpropan-2-yl)oxycarbonyl]-1,2,4-thiadiazol-3-yl]-2-[2-[(2-methylpropan-2-yl)oxy]-1-methylsulfanyl-2-oxoethoxy]iminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C24H30ClN5O9S3 — CID 57050988

About (6S,7R)-3-(chloromethyl)-7-[[2-[5-[(2-methylpropan-2-yl)oxycarbonyl]-1,2,4-thiadiazol-3-yl]-2-[2-[(2-methylpropan-2-yl)oxy]-1-methylsulfanyl-2-oxoethoxy]iminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6S,7R)-3-(chloromethyl)-7-[[2-[5-[(2-methylpropan-2-yl)oxycarbonyl]-1,2,4-thiadiazol-3-yl]-2-[2-[(2-methylpropan-2-yl)oxy]-1-methylsulfanyl-2-oxoethoxy]iminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 57050988) has the molecular formula C24H30ClN5O9S3 and a molecular weight of 664.18 g/mol. Its IUPAC name is (6S,7R)-3-(chloromethyl)-7-[[2-[5-[(2-methylpropan-2-yl)oxycarbonyl]-1,2,4-thiadiazol-3-yl]-2-[2-[(2-methylpropan-2-yl)oxy]-1-methylsulfanyl-2-oxoethoxy]iminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6S,7R)-3-(chloromethyl)-7-[[2-[5-[(2-methylpropan-2-yl)oxycarbonyl]-1,2,4-thiadiazol-3-yl]-2-[2-[(2-methylpropan-2-yl)oxy]-1-methylsulfanyl-2-oxoethoxy]iminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 57050988
• Molecular Formula: C24H30ClN5O9S3
• Molecular Weight: 664.18 g/mol
• Exact Mass: 663.09
• IUPAC Name: (6S,7R)-3-(chloromethyl)-7-[[2-[5-[(2-methylpropan-2-yl)oxycarbonyl]-1,2,4-thiadiazol-3-yl]-2-[2-[(2-methylpropan-2-yl)oxy]-1-methylsulfanyl-2-oxoethoxy]iminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: CSC(ON=C(C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CCl)CS[C@@H]12)c1nsc(C(=O)OC(C)(C)C)n1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C24H30ClN5O9S3/c1-23(2,3)37-20(35)16-27-14(29-42-16)11(28-39-22(40-7)21(36)38-24(4,5)6)15(31)26-12-17(32)30-13(19(33)34)10(8-25)9-41-18(12)30/h12,18,22H,8-9H2,1-7H3,(H,26,31)(H,33,34)/t12-,18+,22?/m1/s1
• InChIKey: LRSNFGWBXAHYSN-HPDMJOHASA-N
• XLogP: 2.22
• TPSA: 186.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	664.18
LogP ≤ 5	2.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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,7R)-3-(chloromethyl)-7-[[2-[5-[(2-methylpropan-2-yl)oxycarbonyl]-1,2,4-thiadiazol-3-yl]-2-[2-[(2-methylpropan-2-yl)oxy]-1-methylsulfanyl-2-oxoethoxy]iminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6S,7R)-3-(chloromethyl)-7-[[2-[5-[(2-methylpropan-2-yl)oxycarbonyl]-1,2,4-thiadiazol-3-yl]-2-[2-[(2-methylpropan-2-yl)oxy]-1-methylsulfanyl-2-oxoethoxy]iminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 57050988) is (6S,7R)-3-(chloromethyl)-7-[[2-[5-[(2-methylpropan-2-yl)oxycarbonyl]-1,2,4-thiadiazol-3-yl]-2-[2-[(2-methylpropan-2-yl)oxy]-1-methylsulfanyl-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 (6S,7R)-3-(chloromethyl)-7-[[2-[5-[(2-methylpropan-2-yl)oxycarbonyl]-1,2,4-thiadiazol-3-yl]-2-[2-[(2-methylpropan-2-yl)oxy]-1-methylsulfanyl-2-oxoethoxy]iminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6S,7R)-3-(chloromethyl)-7-[[2-[5-[(2-methylpropan-2-yl)oxycarbonyl]-1,2,4-thiadiazol-3-yl]-2-[2-[(2-methylpropan-2-yl)oxy]-1-methylsulfanyl-2-oxoethoxy]iminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CSC(ON=C(C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CCl)CS[C@@H]12)c1nsc(C(=O)OC(C)(C)C)n1)C(=O)OC(C)(C)C.

What is the InChIKey of (6S,7R)-3-(chloromethyl)-7-[[2-[5-[(2-methylpropan-2-yl)oxycarbonyl]-1,2,4-thiadiazol-3-yl]-2-[2-[(2-methylpropan-2-yl)oxy]-1-methylsulfanyl-2-oxoethoxy]iminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is LRSNFGWBXAHYSN-HPDMJOHASA-N. The full InChI is InChI=1S/C24H30ClN5O9S3/c1-23(2,3)37-20(35)16-27-14(29-42-16)11(28-39-22(40-7)21(36)38-24(4,5)6)15(31)26-12-17(32)30-13(19(33)34)10(8-25)9-41-18(12)30/h12,18,22H,8-9H2,1-7H3,(H,26,31)(H,33,34)/t12-,18+,22?/m1/s1.

What are the key properties of (6S,7R)-3-(chloromethyl)-7-[[2-[5-[(2-methylpropan-2-yl)oxycarbonyl]-1,2,4-thiadiazol-3-yl]-2-[2-[(2-methylpropan-2-yl)oxy]-1-methylsulfanyl-2-oxoethoxy]iminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6S,7R)-3-(chloromethyl)-7-[[2-[5-[(2-methylpropan-2-yl)oxycarbonyl]-1,2,4-thiadiazol-3-yl]-2-[2-[(2-methylpropan-2-yl)oxy]-1-methylsulfanyl-2-oxoethoxy]iminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 664.18 g/mol, XLogP of 2.22, 10 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (6S,7R)-3-(chloromethyl)-7-[[2-[5-[(2-methylpropan-2-yl)oxycarbonyl]-1,2,4-thiadiazol-3-yl]-2-[2-[(2-methylpropan-2-yl)oxy]-1-methylsulfanyl-2-oxoethoxy]iminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 57050988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).