(6R,7R)-7-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]-3-[[1-(cyclopropylmethyl)-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C25H24N4O5S3 — CID 54544583

About (6R,7R)-7-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]-3-[[1-(cyclopropylmethyl)-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R,7R)-7-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]-3-[[1-(cyclopropylmethyl)-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 54544583) has the molecular formula C25H24N4O5S3 and a molecular weight of 556.69 g/mol. Its IUPAC name is (6R,7R)-7-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]-3-[[1-(cyclopropylmethyl)-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6R,7R)-7-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]-3-[[1-(cyclopropylmethyl)-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 54544583
• Molecular Formula: C25H24N4O5S3
• Molecular Weight: 556.69 g/mol
• Exact Mass: 556.09
• IUPAC Name: (6R,7R)-7-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]-3-[[1-(cyclopropylmethyl)-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: O=C(CSc1nc2ccccc2s1)N[C@@H]1C(=O)N2C(C(=O)O)=C(C=C3CCN(CC4CC4)C3=O)CS[C@H]12
• InChI: InChI=1S/C25H24N4O5S3/c30-18(12-36-25-26-16-3-1-2-4-17(16)37-25)27-19-22(32)29-20(24(33)34)15(11-35-23(19)29)9-14-7-8-28(21(14)31)10-13-5-6-13/h1-4,9,13,19,23H,5-8,10-12H2,(H,27,30)(H,33,34)/t19-,23-/m1/s1
• InChIKey: ZFQDIDOCXAFTLG-AUSIDOKSSA-N
• XLogP: 2.70
• TPSA: 119.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.69
LogP ≤ 5	2.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6R,7R)-7-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]-3-[[1-(cyclopropylmethyl)-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6R,7R)-7-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]-3-[[1-(cyclopropylmethyl)-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 54544583) is (6R,7R)-7-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]-3-[[1-(cyclopropylmethyl)-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6R,7R)-7-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]-3-[[1-(cyclopropylmethyl)-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6R,7R)-7-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]-3-[[1-(cyclopropylmethyl)-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is O=C(CSc1nc2ccccc2s1)N[C@@H]1C(=O)N2C(C(=O)O)=C(C=C3CCN(CC4CC4)C3=O)CS[C@H]12.

What is the InChIKey of (6R,7R)-7-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]-3-[[1-(cyclopropylmethyl)-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is ZFQDIDOCXAFTLG-AUSIDOKSSA-N. The full InChI is InChI=1S/C25H24N4O5S3/c30-18(12-36-25-26-16-3-1-2-4-17(16)37-25)27-19-22(32)29-20(24(33)34)15(11-35-23(19)29)9-14-7-8-28(21(14)31)10-13-5-6-13/h1-4,9,13,19,23H,5-8,10-12H2,(H,27,30)(H,33,34)/t19-,23-/m1/s1.

What are the key properties of (6R,7R)-7-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]-3-[[1-(cyclopropylmethyl)-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6R,7R)-7-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]-3-[[1-(cyclopropylmethyl)-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 556.69 g/mol, XLogP of 2.70, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7R)-7-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]-3-[[1-(cyclopropylmethyl)-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 54544583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).