(6R,7R)-7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-(6-aminohexoxyimino)acetyl]amino]-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;bis(2,2,2-trifluoroacetic acid)

C28H30ClF6N7O9S2 — CID 172974929

About (6R,7R)-7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-(6-aminohexoxyimino)acetyl]amino]-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;bis(2,2,2-trifluoroacetic acid)

(6R,7R)-7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-(6-aminohexoxyimino)acetyl]amino]-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;bis(2,2,2-trifluoroacetic acid) (PubChem CID 172974929) has the molecular formula C28H30ClF6N7O9S2 and a molecular weight of 822.16 g/mol. Its IUPAC name is (6R,7R)-7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-(6-aminohexoxyimino)acetyl]amino]-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: (6R,7R)-7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-(6-aminohexoxyimino)acetyl]amino]-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 172974929
• Molecular Formula: C28H30ClF6N7O9S2
• Molecular Weight: 822.16 g/mol
• Exact Mass: 821.11
• IUPAC Name: (6R,7R)-7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-(6-aminohexoxyimino)acetyl]amino]-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;bis(2,2,2-trifluoroacetic acid)
• SMILES: NCCCCCCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3ccccc3)CS[C@H]12)c1nc(N)sc1Cl.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C24H28ClN7O5S2.2C2HF3O2/c25-19-15(29-24(27)39-19)16(30-37-11-7-2-1-4-8-26)20(33)28-17-21(34)32-18(23(35)36)14(13-38-22(17)32)12-31-9-5-3-6-10-31;2*3-2(4,5)1(6)7/h3,5-6,9-10,17,22H,1-2,4,7-8,11-13,26H2,(H3-,27,28,29,33,35,36);2*(H,6,7)/b30-16-;;/t17-,22-;;/m1../s1
• InChIKey: WZHWIYORDLNCQX-PSKXQSICSA-N
• XLogP: 1.28
• TPSA: 254.54 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	822.16
LogP ≤ 5	1.28
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 (6R,7R)-7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-(6-aminohexoxyimino)acetyl]amino]-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of (6R,7R)-7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-(6-aminohexoxyimino)acetyl]amino]-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;bis(2,2,2-trifluoroacetic acid) (CID 172974929) is (6R,7R)-7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-(6-aminohexoxyimino)acetyl]amino]-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for (6R,7R)-7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-(6-aminohexoxyimino)acetyl]amino]-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for (6R,7R)-7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-(6-aminohexoxyimino)acetyl]amino]-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;bis(2,2,2-trifluoroacetic acid) is NCCCCCCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3ccccc3)CS[C@H]12)c1nc(N)sc1Cl.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of (6R,7R)-7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-(6-aminohexoxyimino)acetyl]amino]-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is WZHWIYORDLNCQX-PSKXQSICSA-N. The full InChI is InChI=1S/C24H28ClN7O5S2.2C2HF3O2/c25-19-15(29-24(27)39-19)16(30-37-11-7-2-1-4-8-26)20(33)28-17-21(34)32-18(23(35)36)14(13-38-22(17)32)12-31-9-5-3-6-10-31;2*3-2(4,5)1(6)7/h3,5-6,9-10,17,22H,1-2,4,7-8,11-13,26H2,(H3-,27,28,29,33,35,36);2*(H,6,7)/b30-16-;;/t17-,22-;;/m1../s1.

What are the key properties of (6R,7R)-7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-(6-aminohexoxyimino)acetyl]amino]-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;bis(2,2,2-trifluoroacetic acid)?

(6R,7R)-7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-(6-aminohexoxyimino)acetyl]amino]-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 822.16 g/mol, XLogP of 1.28, 13 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7R)-7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-(6-aminohexoxyimino)acetyl]amino]-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 172974929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).