7-[[(2E)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-(carboxymethoxyimino)acetyl]amino]-3-ethyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C32H30Cl2N10O14S4-2 — CID 91615594

About 7-[[(2E)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-(carboxymethoxyimino)acetyl]amino]-3-ethyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

7-[[(2E)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-(carboxymethoxyimino)acetyl]amino]-3-ethyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 91615594) has the molecular formula C32H30Cl2N10O14S4-2 and a molecular weight of 977.82 g/mol. Its IUPAC name is 7-[[(2E)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-(carboxymethoxyimino)acetyl]amino]-3-ethyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: 7-[[(2E)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-(carboxymethoxyimino)acetyl]amino]-3-ethyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 91615594
• Molecular Formula: C32H30Cl2N10O14S4-2
• Molecular Weight: 977.82 g/mol
• Exact Mass: 976.02
• IUPAC Name: 7-[[(2E)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-(carboxymethoxyimino)acetyl]amino]-3-ethyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: CCC1=C(C(=O)[O-])N2C(=O)C(NC(=O)/C(=N/OCC(=O)O)c3nc(N)sc3Cl)C2SC1.CCC1=C(C(=O)[O-])N2C(=O)C(NC(=O)/C(=N/OCC(=O)O)c3nc(N)sc3Cl)C2SC1
• InChI: InChI=1S/2C16H16ClN5O7S2/c2*1-2-5-4-30-14-9(13(26)22(14)10(5)15(27)28)19-12(25)8(21-29-3-6(23)24)7-11(17)31-16(18)20-7/h2*9,14H,2-4H2,1H3,(H2,18,20)(H,19,25)(H,23,24)(H,27,28)/p-2/b2*21-8+
• InChIKey: CDNVGZDZTGZXKE-NLGDEQGTSA-L
• XLogP: -2.00
• TPSA: 374.68 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 22
• Rotatable Bonds: 16
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	977.82
LogP ≤ 5	-2.00
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	22

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-[[(2E)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-(carboxymethoxyimino)acetyl]amino]-3-ethyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of 7-[[(2E)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-(carboxymethoxyimino)acetyl]amino]-3-ethyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 91615594) is 7-[[(2E)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-(carboxymethoxyimino)acetyl]amino]-3-ethyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for 7-[[(2E)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-(carboxymethoxyimino)acetyl]amino]-3-ethyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for 7-[[(2E)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-(carboxymethoxyimino)acetyl]amino]-3-ethyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CCC1=C(C(=O)[O-])N2C(=O)C(NC(=O)/C(=N/OCC(=O)O)c3nc(N)sc3Cl)C2SC1.CCC1=C(C(=O)[O-])N2C(=O)C(NC(=O)/C(=N/OCC(=O)O)c3nc(N)sc3Cl)C2SC1.

What is the InChIKey of 7-[[(2E)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-(carboxymethoxyimino)acetyl]amino]-3-ethyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is CDNVGZDZTGZXKE-NLGDEQGTSA-L. The full InChI is InChI=1S/2C16H16ClN5O7S2/c2*1-2-5-4-30-14-9(13(26)22(14)10(5)15(27)28)19-12(25)8(21-29-3-6(23)24)7-11(17)31-16(18)20-7/h2*9,14H,2-4H2,1H3,(H2,18,20)(H,19,25)(H,23,24)(H,27,28)/p-2/b2*21-8+.

What are the key properties of 7-[[(2E)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-(carboxymethoxyimino)acetyl]amino]-3-ethyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

7-[[(2E)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-(carboxymethoxyimino)acetyl]amino]-3-ethyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 977.82 g/mol, XLogP of -2.00, 16 rotatable bonds, 6 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[[(2E)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-(carboxymethoxyimino)acetyl]amino]-3-ethyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 91615594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).