7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[(1-methyl-7-morpholin-4-ylimidazo[1,2-c]pyrimidin-1-ium-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;2,2,2-trifluoroacetate

C30H32F3N9O10S3 — CID 11983026

About 7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[(1-methyl-7-morpholin-4-ylimidazo[1,2-c]pyrimidin-1-ium-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;2,2,2-trifluoroacetate

7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[(1-methyl-7-morpholin-4-ylimidazo[1,2-c]pyrimidin-1-ium-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;2,2,2-trifluoroacetate (PubChem CID 11983026) has the molecular formula C30H32F3N9O10S3 and a molecular weight of 831.83 g/mol. Its IUPAC name is 7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[(1-methyl-7-morpholin-4-ylimidazo[1,2-c]pyrimidin-1-ium-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: 7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[(1-methyl-7-morpholin-4-ylimidazo[1,2-c]pyrimidin-1-ium-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;2,2,2-trifluoroacetate
• PubChem CID: 11983026
• Molecular Formula: C30H32F3N9O10S3
• Molecular Weight: 831.83 g/mol
• Exact Mass: 831.14
• IUPAC Name: 7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[(1-methyl-7-morpholin-4-ylimidazo[1,2-c]pyrimidin-1-ium-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;2,2,2-trifluoroacetate
• SMILES: C[n+]1ccn2c(SCC3=C(C(=O)O)N4C(=O)C(NC(=O)/C(=N\OC(C)(C)C(=O)O)c5csc(N)n5)C4SC3)nc(N3CCOCC3)cc21.O=C([O-])C(F)(F)F
• InChI: InChI=1S/C28H31N9O8S3.C2HF3O2/c1-28(2,25(42)43)45-33-18(15-13-47-26(29)30-15)21(38)32-19-22(39)37-20(24(40)41)14(11-46-23(19)37)12-48-27-31-16(35-6-8-44-9-7-35)10-17-34(3)4-5-36(17)27;3-2(4,5)1(6)7/h4-5,10,13,19,23H,6-9,11-12H2,1-3H3,(H4-,29,30,32,38,40,41,42,43);(H,6,7)/b33-18-
• InChIKey: JAHVTSGUPKFDOZ-OAKTXRMJSA-N
• XLogP: -0.55
• TPSA: 258.29 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 11
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	831.83
LogP ≤ 5	-0.55
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[(1-methyl-7-morpholin-4-ylimidazo[1,2-c]pyrimidin-1-ium-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;2,2,2-trifluoroacetate?

The IUPAC name of 7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[(1-methyl-7-morpholin-4-ylimidazo[1,2-c]pyrimidin-1-ium-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;2,2,2-trifluoroacetate (CID 11983026) is 7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[(1-methyl-7-morpholin-4-ylimidazo[1,2-c]pyrimidin-1-ium-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;2,2,2-trifluoroacetate.

What is the SMILES notation for 7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[(1-methyl-7-morpholin-4-ylimidazo[1,2-c]pyrimidin-1-ium-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;2,2,2-trifluoroacetate?

The canonical SMILES for 7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[(1-methyl-7-morpholin-4-ylimidazo[1,2-c]pyrimidin-1-ium-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;2,2,2-trifluoroacetate is C[n+]1ccn2c(SCC3=C(C(=O)O)N4C(=O)C(NC(=O)/C(=N\OC(C)(C)C(=O)O)c5csc(N)n5)C4SC3)nc(N3CCOCC3)cc21.O=C([O-])C(F)(F)F.

What is the InChIKey of 7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[(1-methyl-7-morpholin-4-ylimidazo[1,2-c]pyrimidin-1-ium-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;2,2,2-trifluoroacetate?

The InChIKey is JAHVTSGUPKFDOZ-OAKTXRMJSA-N. The full InChI is InChI=1S/C28H31N9O8S3.C2HF3O2/c1-28(2,25(42)43)45-33-18(15-13-47-26(29)30-15)21(38)32-19-22(39)37-20(24(40)41)14(11-46-23(19)37)12-48-27-31-16(35-6-8-44-9-7-35)10-17-34(3)4-5-36(17)27;3-2(4,5)1(6)7/h4-5,10,13,19,23H,6-9,11-12H2,1-3H3,(H4-,29,30,32,38,40,41,42,43);(H,6,7)/b33-18-;.

What are the key properties of 7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[(1-methyl-7-morpholin-4-ylimidazo[1,2-c]pyrimidin-1-ium-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;2,2,2-trifluoroacetate?

7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[(1-methyl-7-morpholin-4-ylimidazo[1,2-c]pyrimidin-1-ium-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;2,2,2-trifluoroacetate has a molecular weight of 831.83 g/mol, XLogP of -0.55, 11 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[(1-methyl-7-morpholin-4-ylimidazo[1,2-c]pyrimidin-1-ium-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;2,2,2-trifluoroacetate is sourced from PubChem (CID 11983026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).