7-[[2-[4-(chloromethyl)phenyl]-2-sulfoacetyl]amino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C19H17ClN4O7S4 — CID 21493885

About 7-[[2-[4-(chloromethyl)phenyl]-2-sulfoacetyl]amino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

7-[[2-[4-(chloromethyl)phenyl]-2-sulfoacetyl]amino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 21493885) has the molecular formula C19H17ClN4O7S4 and a molecular weight of 577.09 g/mol. Its IUPAC name is 7-[[2-[4-(chloromethyl)phenyl]-2-sulfoacetyl]amino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: 7-[[2-[4-(chloromethyl)phenyl]-2-sulfoacetyl]amino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 21493885
• Molecular Formula: C19H17ClN4O7S4
• Molecular Weight: 577.09 g/mol
• Exact Mass: 575.97
• IUPAC Name: 7-[[2-[4-(chloromethyl)phenyl]-2-sulfoacetyl]amino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: Cc1nnc(SC2=C(C(=O)O)N3C(=O)C(NC(=O)C(c4ccc(CCl)cc4)S(=O)(=O)O)C3SC2)s1
• InChI: InChI=1S/C19H17ClN4O7S4/c1-8-22-23-19(33-8)34-11-7-32-17-12(16(26)24(17)13(11)18(27)28)21-15(25)14(35(29,30)31)10-4-2-9(6-20)3-5-10/h2-5,12,14,17H,6-7H2,1H3,(H,21,25)(H,27,28)(H,29,30,31)
• InChIKey: JSCNUMXGPDBTLU-UHFFFAOYSA-N
• XLogP: 2.00
• TPSA: 166.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.09
LogP ≤ 5	2.00
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-[[2-[4-(chloromethyl)phenyl]-2-sulfoacetyl]amino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of 7-[[2-[4-(chloromethyl)phenyl]-2-sulfoacetyl]amino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 21493885) is 7-[[2-[4-(chloromethyl)phenyl]-2-sulfoacetyl]amino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for 7-[[2-[4-(chloromethyl)phenyl]-2-sulfoacetyl]amino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for 7-[[2-[4-(chloromethyl)phenyl]-2-sulfoacetyl]amino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is Cc1nnc(SC2=C(C(=O)O)N3C(=O)C(NC(=O)C(c4ccc(CCl)cc4)S(=O)(=O)O)C3SC2)s1.

What is the InChIKey of 7-[[2-[4-(chloromethyl)phenyl]-2-sulfoacetyl]amino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is JSCNUMXGPDBTLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN4O7S4/c1-8-22-23-19(33-8)34-11-7-32-17-12(16(26)24(17)13(11)18(27)28)21-15(25)14(35(29,30)31)10-4-2-9(6-20)3-5-10/h2-5,12,14,17H,6-7H2,1H3,(H,21,25)(H,27,28)(H,29,30,31).

What are the key properties of 7-[[2-[4-(chloromethyl)phenyl]-2-sulfoacetyl]amino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

7-[[2-[4-(chloromethyl)phenyl]-2-sulfoacetyl]amino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 577.09 g/mol, XLogP of 2.00, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[[2-[4-(chloromethyl)phenyl]-2-sulfoacetyl]amino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 21493885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).