7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[(E)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]prop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C19H19N7O5S4 — CID 88701268

About 7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[(E)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]prop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[(E)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]prop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 88701268) has the molecular formula C19H19N7O5S4 and a molecular weight of 553.67 g/mol. Its IUPAC name is 7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[(E)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]prop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: 7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[(E)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]prop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 88701268
• Molecular Formula: C19H19N7O5S4
• Molecular Weight: 553.67 g/mol
• Exact Mass: 553.03
• IUPAC Name: 7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[(E)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]prop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: CO/N=C(\C(=O)NC1C(=O)N2C(C(=O)O)=C(/C=C(\C)Sc3nnc(C)s3)CSC12)c1csc(N)n1
• InChI: InChI=1S/C19H19N7O5S4/c1-7(34-19-24-23-8(2)35-19)4-9-5-32-16-12(15(28)26(16)13(9)17(29)30)22-14(27)11(25-31-3)10-6-33-18(20)21-10/h4,6,12,16H,5H2,1-3H3,(H2,20,21)(H,22,27)(H,29,30)/b7-4+,25-11-
• InChIKey: BXHDUTIZSKCRRP-UPDPGXPYSA-N
• XLogP: 1.67
• TPSA: 172.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.67
LogP ≤ 5	1.67
H-Bond Donors ≤ 5	3
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'}

Frequently Asked Questions

What is the IUPAC name of 7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[(E)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]prop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of 7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[(E)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]prop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 88701268) is 7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[(E)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]prop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for 7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[(E)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]prop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for 7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[(E)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]prop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CO/N=C(\C(=O)NC1C(=O)N2C(C(=O)O)=C(/C=C(\C)Sc3nnc(C)s3)CSC12)c1csc(N)n1.

What is the InChIKey of 7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[(E)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]prop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is BXHDUTIZSKCRRP-UPDPGXPYSA-N. The full InChI is InChI=1S/C19H19N7O5S4/c1-7(34-19-24-23-8(2)35-19)4-9-5-32-16-12(15(28)26(16)13(9)17(29)30)22-14(27)11(25-31-3)10-6-33-18(20)21-10/h4,6,12,16H,5H2,1-3H3,(H2,20,21)(H,22,27)(H,29,30)/b7-4+,25-11-.

What are the key properties of 7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[(E)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]prop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[(E)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]prop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 553.67 g/mol, XLogP of 1.67, 8 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[(E)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]prop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 88701268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).