7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-3-[(E)-2-(4-methyl-2-nitrophenyl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C26H25N5O9S2 — CID 172934748

About 7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-3-[(E)-2-(4-methyl-2-nitrophenyl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-3-[(E)-2-(4-methyl-2-nitrophenyl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 172934748) has the molecular formula C26H25N5O9S2 and a molecular weight of 615.65 g/mol. Its IUPAC name is 7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-3-[(E)-2-(4-methyl-2-nitrophenyl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: 7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-3-[(E)-2-(4-methyl-2-nitrophenyl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 172934748
• Molecular Formula: C26H25N5O9S2
• Molecular Weight: 615.65 g/mol
• Exact Mass: 615.11
• IUPAC Name: 7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-3-[(E)-2-(4-methyl-2-nitrophenyl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: Cc1ccc(/C=C/C2=C(C(=O)O)N3C(=O)C(CC(=O)/C(=N\OC(C)(C)C(=O)O)c4csc(N)n4)C3SC2)c([N+](=O)[O-])c1
• InChI: InChI=1S/C26H25N5O9S2/c1-12-4-5-13(17(8-12)31(38)39)6-7-14-10-41-22-15(21(33)30(22)20(14)23(34)35)9-18(32)19(16-11-42-25(27)28-16)29-40-26(2,3)24(36)37/h4-8,11,15,22H,9-10H2,1-3H3,(H2,27,28)(H,34,35)(H,36,37)/b7-6+,29-19-
• InChIKey: JCRBWROAKDCUCI-ONJUKMTQSA-N
• XLogP: 3.07
• TPSA: 215.62 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.65
LogP ≤ 5	3.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-3-[(E)-2-(4-methyl-2-nitrophenyl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of 7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-3-[(E)-2-(4-methyl-2-nitrophenyl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 172934748) is 7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-3-[(E)-2-(4-methyl-2-nitrophenyl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for 7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-3-[(E)-2-(4-methyl-2-nitrophenyl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for 7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-3-[(E)-2-(4-methyl-2-nitrophenyl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is Cc1ccc(/C=C/C2=C(C(=O)O)N3C(=O)C(CC(=O)/C(=N\OC(C)(C)C(=O)O)c4csc(N)n4)C3SC2)c([N+](=O)[O-])c1.

What is the InChIKey of 7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-3-[(E)-2-(4-methyl-2-nitrophenyl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is JCRBWROAKDCUCI-ONJUKMTQSA-N. The full InChI is InChI=1S/C26H25N5O9S2/c1-12-4-5-13(17(8-12)31(38)39)6-7-14-10-41-22-15(21(33)30(22)20(14)23(34)35)9-18(32)19(16-11-42-25(27)28-16)29-40-26(2,3)24(36)37/h4-8,11,15,22H,9-10H2,1-3H3,(H2,27,28)(H,34,35)(H,36,37)/b7-6+,29-19-.

What are the key properties of 7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-3-[(E)-2-(4-methyl-2-nitrophenyl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-3-[(E)-2-(4-methyl-2-nitrophenyl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 615.65 g/mol, XLogP of 3.07, 11 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-3-[(E)-2-(4-methyl-2-nitrophenyl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 172934748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).