7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-([1,3]thiazolo[5,4-b]pyridin-2-ylsulfanyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C19H15N7O5S4 — CID 139618541

About 7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-([1,3]thiazolo[5,4-b]pyridin-2-ylsulfanyl)-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]-8-oxo-3-([1,3]thiazolo[5,4-b]pyridin-2-ylsulfanyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 139618541) has the molecular formula C19H15N7O5S4 and a molecular weight of 549.64 g/mol. Its IUPAC name is 7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-([1,3]thiazolo[5,4-b]pyridin-2-ylsulfanyl)-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]-8-oxo-3-([1,3]thiazolo[5,4-b]pyridin-2-ylsulfanyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 139618541
• Molecular Formula: C19H15N7O5S4
• Molecular Weight: 549.64 g/mol
• Exact Mass: 549.00
• IUPAC Name: 7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-([1,3]thiazolo[5,4-b]pyridin-2-ylsulfanyl)-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(Sc3nc4cccnc4s3)CSC12)c1csc(N)n1
• InChI: InChI=1S/C19H15N7O5S4/c1-31-25-10(8-5-33-18(20)22-8)13(27)24-11-15(28)26-12(17(29)30)9(6-32-16(11)26)34-19-23-7-3-2-4-21-14(7)35-19/h2-5,11,16H,6H2,1H3,(H2,20,22)(H,24,27)(H,29,30)/b25-10-
• InChIKey: LPTALFHPIUOZQP-MRUKODCESA-N
• XLogP: 1.57
• TPSA: 172.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.64
LogP ≤ 5	1.57
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]-8-oxo-3-([1,3]thiazolo[5,4-b]pyridin-2-ylsulfanyl)-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]-8-oxo-3-([1,3]thiazolo[5,4-b]pyridin-2-ylsulfanyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 139618541) is 7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-([1,3]thiazolo[5,4-b]pyridin-2-ylsulfanyl)-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]-8-oxo-3-([1,3]thiazolo[5,4-b]pyridin-2-ylsulfanyl)-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]-8-oxo-3-([1,3]thiazolo[5,4-b]pyridin-2-ylsulfanyl)-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(Sc3nc4cccnc4s3)CSC12)c1csc(N)n1.

What is the InChIKey of 7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-([1,3]thiazolo[5,4-b]pyridin-2-ylsulfanyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is LPTALFHPIUOZQP-MRUKODCESA-N. The full InChI is InChI=1S/C19H15N7O5S4/c1-31-25-10(8-5-33-18(20)22-8)13(27)24-11-15(28)26-12(17(29)30)9(6-32-16(11)26)34-19-23-7-3-2-4-21-14(7)35-19/h2-5,11,16H,6H2,1H3,(H2,20,22)(H,24,27)(H,29,30)/b25-10-.

What are the key properties of 7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-([1,3]thiazolo[5,4-b]pyridin-2-ylsulfanyl)-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]-8-oxo-3-([1,3]thiazolo[5,4-b]pyridin-2-ylsulfanyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 549.64 g/mol, XLogP of 1.57, 7 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]-8-oxo-3-([1,3]thiazolo[5,4-b]pyridin-2-ylsulfanyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 139618541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).