(6S,7S)-7-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-7-methoxy-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;2,2,2-trifluoroacetic acid

C18H19F3N8O7S3 — CID 22795965

About (6S,7S)-7-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-7-methoxy-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;2,2,2-trifluoroacetic acid

(6S,7S)-7-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-7-methoxy-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;2,2,2-trifluoroacetic acid (PubChem CID 22795965) has the molecular formula C18H19F3N8O7S3 and a molecular weight of 612.59 g/mol. Its IUPAC name is (6S,7S)-7-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-7-methoxy-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: (6S,7S)-7-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-7-methoxy-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;2,2,2-trifluoroacetic acid
• PubChem CID: 22795965
• Molecular Formula: C18H19F3N8O7S3
• Molecular Weight: 612.59 g/mol
• Exact Mass: 612.05
• IUPAC Name: (6S,7S)-7-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-7-methoxy-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;2,2,2-trifluoroacetic acid
• SMILES: CO[C@@]1(NC(=O)Cc2csc(N)n2)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@H]21.O=C(O)C(F)(F)F
• InChI: InChI=1S/C16H18N8O5S3.C2HF3O2/c1-23-15(20-21-22-23)32-5-7-4-30-13-16(29-2,12(28)24(13)10(7)11(26)27)19-9(25)3-8-6-31-14(17)18-8;3-2(4,5)1(6)7/h6,13H,3-5H2,1-2H3,(H2,17,18)(H,19,25)(H,26,27);(H,6,7)/t13-,16-;/m0./s1
• InChIKey: JXKMBBVRKHKTJX-LINSIKMZSA-N
• XLogP: -0.07
• TPSA: 215.75 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.59
LogP ≤ 5	-0.07
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6S,7S)-7-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-7-methoxy-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;2,2,2-trifluoroacetic acid?

The IUPAC name of (6S,7S)-7-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-7-methoxy-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;2,2,2-trifluoroacetic acid (CID 22795965) is (6S,7S)-7-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-7-methoxy-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;2,2,2-trifluoroacetic acid.

What is the SMILES notation for (6S,7S)-7-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-7-methoxy-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;2,2,2-trifluoroacetic acid?

The canonical SMILES for (6S,7S)-7-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-7-methoxy-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;2,2,2-trifluoroacetic acid is CO[C@@]1(NC(=O)Cc2csc(N)n2)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@H]21.O=C(O)C(F)(F)F.

What is the InChIKey of (6S,7S)-7-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-7-methoxy-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;2,2,2-trifluoroacetic acid?

The InChIKey is JXKMBBVRKHKTJX-LINSIKMZSA-N. The full InChI is InChI=1S/C16H18N8O5S3.C2HF3O2/c1-23-15(20-21-22-23)32-5-7-4-30-13-16(29-2,12(28)24(13)10(7)11(26)27)19-9(25)3-8-6-31-14(17)18-8;3-2(4,5)1(6)7/h6,13H,3-5H2,1-2H3,(H2,17,18)(H,19,25)(H,26,27);(H,6,7)/t13-,16-;/m0./s1.

What are the key properties of (6S,7S)-7-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-7-methoxy-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;2,2,2-trifluoroacetic acid?

(6S,7S)-7-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-7-methoxy-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;2,2,2-trifluoroacetic acid has a molecular weight of 612.59 g/mol, XLogP of -0.07, 8 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (6S,7S)-7-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-7-methoxy-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 22795965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).