(6S)-7-[[2-[5-chloro-2-[(2,2,2-trifluoroacetyl)amino]-1,3-thiazol-4-yl]-2-prop-2-enoxyiminoacetyl]amino]-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C23H18ClF3N6O6S2 — CID 88672505

About (6S)-7-[[2-[5-chloro-2-[(2,2,2-trifluoroacetyl)amino]-1,3-thiazol-4-yl]-2-prop-2-enoxyiminoacetyl]amino]-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

(6S)-7-[[2-[5-chloro-2-[(2,2,2-trifluoroacetyl)amino]-1,3-thiazol-4-yl]-2-prop-2-enoxyiminoacetyl]amino]-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 88672505) has the molecular formula C23H18ClF3N6O6S2 and a molecular weight of 631.01 g/mol. Its IUPAC name is (6S)-7-[[2-[5-chloro-2-[(2,2,2-trifluoroacetyl)amino]-1,3-thiazol-4-yl]-2-prop-2-enoxyiminoacetyl]amino]-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: (6S)-7-[[2-[5-chloro-2-[(2,2,2-trifluoroacetyl)amino]-1,3-thiazol-4-yl]-2-prop-2-enoxyiminoacetyl]amino]-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 88672505
• Molecular Formula: C23H18ClF3N6O6S2
• Molecular Weight: 631.01 g/mol
• Exact Mass: 630.04
• IUPAC Name: (6S)-7-[[2-[5-chloro-2-[(2,2,2-trifluoroacetyl)amino]-1,3-thiazol-4-yl]-2-prop-2-enoxyiminoacetyl]amino]-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: C=CCON=C(C(=O)NC1C(=O)N2C(C(=O)[O-])=C(C[n+]3ccccc3)CS[C@@H]12)c1nc(NC(=O)C(F)(F)F)sc1Cl
• InChI: InChI=1S/C23H18ClF3N6O6S2/c1-2-8-39-31-13(12-16(24)41-22(29-12)30-21(38)23(25,26)27)17(34)28-14-18(35)33-15(20(36)37)11(10-40-19(14)33)9-32-6-4-3-5-7-32/h2-7,14,19H,1,8-10H2,(H2-,28,29,30,34,36,37,38)/t14?,19-/m0/s1
• InChIKey: AXOKDWBCNDPYNZ-PKDNWHCCSA-N
• XLogP: 0.60
• TPSA: 157.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	631.01
LogP ≤ 5	0.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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 (6S)-7-[[2-[5-chloro-2-[(2,2,2-trifluoroacetyl)amino]-1,3-thiazol-4-yl]-2-prop-2-enoxyiminoacetyl]amino]-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of (6S)-7-[[2-[5-chloro-2-[(2,2,2-trifluoroacetyl)amino]-1,3-thiazol-4-yl]-2-prop-2-enoxyiminoacetyl]amino]-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 88672505) is (6S)-7-[[2-[5-chloro-2-[(2,2,2-trifluoroacetyl)amino]-1,3-thiazol-4-yl]-2-prop-2-enoxyiminoacetyl]amino]-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for (6S)-7-[[2-[5-chloro-2-[(2,2,2-trifluoroacetyl)amino]-1,3-thiazol-4-yl]-2-prop-2-enoxyiminoacetyl]amino]-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for (6S)-7-[[2-[5-chloro-2-[(2,2,2-trifluoroacetyl)amino]-1,3-thiazol-4-yl]-2-prop-2-enoxyiminoacetyl]amino]-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is C=CCON=C(C(=O)NC1C(=O)N2C(C(=O)[O-])=C(C[n+]3ccccc3)CS[C@@H]12)c1nc(NC(=O)C(F)(F)F)sc1Cl.

What is the InChIKey of (6S)-7-[[2-[5-chloro-2-[(2,2,2-trifluoroacetyl)amino]-1,3-thiazol-4-yl]-2-prop-2-enoxyiminoacetyl]amino]-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is AXOKDWBCNDPYNZ-PKDNWHCCSA-N. The full InChI is InChI=1S/C23H18ClF3N6O6S2/c1-2-8-39-31-13(12-16(24)41-22(29-12)30-21(38)23(25,26)27)17(34)28-14-18(35)33-15(20(36)37)11(10-40-19(14)33)9-32-6-4-3-5-7-32/h2-7,14,19H,1,8-10H2,(H2-,28,29,30,34,36,37,38)/t14?,19-/m0/s1.

What are the key properties of (6S)-7-[[2-[5-chloro-2-[(2,2,2-trifluoroacetyl)amino]-1,3-thiazol-4-yl]-2-prop-2-enoxyiminoacetyl]amino]-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

(6S)-7-[[2-[5-chloro-2-[(2,2,2-trifluoroacetyl)amino]-1,3-thiazol-4-yl]-2-prop-2-enoxyiminoacetyl]amino]-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 631.01 g/mol, XLogP of 0.60, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-7-[[2-[5-chloro-2-[(2,2,2-trifluoroacetyl)amino]-1,3-thiazol-4-yl]-2-prop-2-enoxyiminoacetyl]amino]-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 88672505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).