(6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-trityloxyiminoacetyl]amino]-8-oxo-3-[[2-oxo-1-(1,3,4-thiadiazol-2-yl)pyrrolidin-3-ylidene]methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;2,2,2-trifluoroacetic acid

C40H31F3N8O8S3 — CID 173329045

About (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-trityloxyiminoacetyl]amino]-8-oxo-3-[[2-oxo-1-(1,3,4-thiadiazol-2-yl)pyrrolidin-3-ylidene]methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;2,2,2-trifluoroacetic acid

(6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-trityloxyiminoacetyl]amino]-8-oxo-3-[[2-oxo-1-(1,3,4-thiadiazol-2-yl)pyrrolidin-3-ylidene]methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;2,2,2-trifluoroacetic acid (PubChem CID 173329045) has the molecular formula C40H31F3N8O8S3 and a molecular weight of 904.93 g/mol. Its IUPAC name is (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-trityloxyiminoacetyl]amino]-8-oxo-3-[[2-oxo-1-(1,3,4-thiadiazol-2-yl)pyrrolidin-3-ylidene]methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-trityloxyiminoacetyl]amino]-8-oxo-3-[[2-oxo-1-(1,3,4-thiadiazol-2-yl)pyrrolidin-3-ylidene]methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;2,2,2-trifluoroacetic acid
• PubChem CID: 173329045
• Molecular Formula: C40H31F3N8O8S3
• Molecular Weight: 904.93 g/mol
• Exact Mass: 904.14
• IUPAC Name: (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-trityloxyiminoacetyl]amino]-8-oxo-3-[[2-oxo-1-(1,3,4-thiadiazol-2-yl)pyrrolidin-3-ylidene]methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;2,2,2-trifluoroacetic acid
• SMILES: Nc1nc(C(=NOC(c2ccccc2)(c2ccccc2)c2ccccc2)C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(C=C4CCN(c5nncs5)C4=O)CS[C@H]23)cs1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C38H30N8O6S3.C2HF3O2/c39-36-41-27(20-54-36)28(44-52-38(24-10-4-1-5-11-24,25-12-6-2-7-13-25)26-14-8-3-9-15-26)31(47)42-29-33(49)46-30(35(50)51)23(19-53-34(29)46)18-22-16-17-45(32(22)48)37-43-40-21-55-37;3-2(4,5)1(6)7/h1-15,18,20-21,29,34H,16-17,19H2,(H2,39,41)(H,42,47)(H,50,51);(H,6,7)/t29-,34-;/m1./s1
• InChIKey: JEMKTAROXBFBRQ-WQQDEEPCSA-N
• XLogP: 5.02
• TPSA: 230.60 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	904.93
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-trityloxyiminoacetyl]amino]-8-oxo-3-[[2-oxo-1-(1,3,4-thiadiazol-2-yl)pyrrolidin-3-ylidene]methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;2,2,2-trifluoroacetic acid?

The IUPAC name of (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-trityloxyiminoacetyl]amino]-8-oxo-3-[[2-oxo-1-(1,3,4-thiadiazol-2-yl)pyrrolidin-3-ylidene]methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;2,2,2-trifluoroacetic acid (CID 173329045) is (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-trityloxyiminoacetyl]amino]-8-oxo-3-[[2-oxo-1-(1,3,4-thiadiazol-2-yl)pyrrolidin-3-ylidene]methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;2,2,2-trifluoroacetic acid.

What is the SMILES notation for (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-trityloxyiminoacetyl]amino]-8-oxo-3-[[2-oxo-1-(1,3,4-thiadiazol-2-yl)pyrrolidin-3-ylidene]methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;2,2,2-trifluoroacetic acid?

The canonical SMILES for (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-trityloxyiminoacetyl]amino]-8-oxo-3-[[2-oxo-1-(1,3,4-thiadiazol-2-yl)pyrrolidin-3-ylidene]methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;2,2,2-trifluoroacetic acid is Nc1nc(C(=NOC(c2ccccc2)(c2ccccc2)c2ccccc2)C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(C=C4CCN(c5nncs5)C4=O)CS[C@H]23)cs1.O=C(O)C(F)(F)F.

What is the InChIKey of (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-trityloxyiminoacetyl]amino]-8-oxo-3-[[2-oxo-1-(1,3,4-thiadiazol-2-yl)pyrrolidin-3-ylidene]methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;2,2,2-trifluoroacetic acid?

The InChIKey is JEMKTAROXBFBRQ-WQQDEEPCSA-N. The full InChI is InChI=1S/C38H30N8O6S3.C2HF3O2/c39-36-41-27(20-54-36)28(44-52-38(24-10-4-1-5-11-24,25-12-6-2-7-13-25)26-14-8-3-9-15-26)31(47)42-29-33(49)46-30(35(50)51)23(19-53-34(29)46)18-22-16-17-45(32(22)48)37-43-40-21-55-37;3-2(4,5)1(6)7/h1-15,18,20-21,29,34H,16-17,19H2,(H2,39,41)(H,42,47)(H,50,51);(H,6,7)/t29-,34-;/m1./s1.

What are the key properties of (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-trityloxyiminoacetyl]amino]-8-oxo-3-[[2-oxo-1-(1,3,4-thiadiazol-2-yl)pyrrolidin-3-ylidene]methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;2,2,2-trifluoroacetic acid?

(6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-trityloxyiminoacetyl]amino]-8-oxo-3-[[2-oxo-1-(1,3,4-thiadiazol-2-yl)pyrrolidin-3-ylidene]methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;2,2,2-trifluoroacetic acid has a molecular weight of 904.93 g/mol, XLogP of 5.02, 11 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-trityloxyiminoacetyl]amino]-8-oxo-3-[[2-oxo-1-(1,3,4-thiadiazol-2-yl)pyrrolidin-3-ylidene]methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 173329045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).