7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[(4,6-diamino-1-butylpyrimidin-1-ium-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;2,2,2-trifluoroacetate

C27H32F3N9O9S3 — CID 10078960

About 7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[(4,6-diamino-1-butylpyrimidin-1-ium-2-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-[(4,6-diamino-1-butylpyrimidin-1-ium-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;2,2,2-trifluoroacetate (PubChem CID 10078960) has the molecular formula C27H32F3N9O9S3 and a molecular weight of 779.80 g/mol. Its IUPAC name is 7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[(4,6-diamino-1-butylpyrimidin-1-ium-2-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-[(4,6-diamino-1-butylpyrimidin-1-ium-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;2,2,2-trifluoroacetate
• PubChem CID: 10078960
• Molecular Formula: C27H32F3N9O9S3
• Molecular Weight: 779.80 g/mol
• Exact Mass: 779.14
• IUPAC Name: 7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[(4,6-diamino-1-butylpyrimidin-1-ium-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;2,2,2-trifluoroacetate
• SMILES: CCCC[n+]1c(N)cc(N)nc1SCC1=C(C(=O)O)N2C(=O)C(NC(=O)/C(=N\OC(C)(C)C(=O)O)c3csc(N)n3)C2SC1.O=C([O-])C(F)(F)F
• InChI: InChI=1S/C25H31N9O7S3.C2HF3O2/c1-4-5-6-33-14(27)7-13(26)30-24(33)44-9-11-8-42-20-16(19(36)34(20)17(11)21(37)38)31-18(35)15(12-10-43-23(28)29-12)32-41-25(2,3)22(39)40;3-2(4,5)1(6)7/h7,10,16,20H,4-6,8-9H2,1-3H3,(H8,26,27,28,29,31,35,37,38,39,40);(H,6,7)/b32-15-
• InChIKey: XTPCYGQODGANBG-FPPIAYNRSA-N
• XLogP: -0.21
• TPSA: 293.45 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 13
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	779.80
LogP ≤ 5	-0.21
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	16

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-[(4,6-diamino-1-butylpyrimidin-1-ium-2-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-[(4,6-diamino-1-butylpyrimidin-1-ium-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;2,2,2-trifluoroacetate (CID 10078960) is 7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[(4,6-diamino-1-butylpyrimidin-1-ium-2-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-[(4,6-diamino-1-butylpyrimidin-1-ium-2-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-[(4,6-diamino-1-butylpyrimidin-1-ium-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;2,2,2-trifluoroacetate is CCCC[n+]1c(N)cc(N)nc1SCC1=C(C(=O)O)N2C(=O)C(NC(=O)/C(=N\OC(C)(C)C(=O)O)c3csc(N)n3)C2SC1.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-[(4,6-diamino-1-butylpyrimidin-1-ium-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;2,2,2-trifluoroacetate?

The InChIKey is XTPCYGQODGANBG-FPPIAYNRSA-N. The full InChI is InChI=1S/C25H31N9O7S3.C2HF3O2/c1-4-5-6-33-14(27)7-13(26)30-24(33)44-9-11-8-42-20-16(19(36)34(20)17(11)21(37)38)31-18(35)15(12-10-43-23(28)29-12)32-41-25(2,3)22(39)40;3-2(4,5)1(6)7/h7,10,16,20H,4-6,8-9H2,1-3H3,(H8,26,27,28,29,31,35,37,38,39,40);(H,6,7)/b32-15-;.

What are the key properties of 7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[(4,6-diamino-1-butylpyrimidin-1-ium-2-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-[(4,6-diamino-1-butylpyrimidin-1-ium-2-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 779.80 g/mol, XLogP of -0.21, 13 rotatable bonds, 6 hydrogen bond donors, and 16 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-[(4,6-diamino-1-butylpyrimidin-1-ium-2-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 10078960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).