7-[[2-(2-amino-1,3-thiazol-4-yl)-2-nitrosoacetyl]amino]-3-[[1-[5-(hydroxymethyl)pyrrolidin-3-yl]-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C22H25N7O7S2 — CID 57313573

About 7-[[2-(2-amino-1,3-thiazol-4-yl)-2-nitrosoacetyl]amino]-3-[[1-[5-(hydroxymethyl)pyrrolidin-3-yl]-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

7-[[2-(2-amino-1,3-thiazol-4-yl)-2-nitrosoacetyl]amino]-3-[[1-[5-(hydroxymethyl)pyrrolidin-3-yl]-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 57313573) has the molecular formula C22H25N7O7S2 and a molecular weight of 563.62 g/mol. Its IUPAC name is 7-[[2-(2-amino-1,3-thiazol-4-yl)-2-nitrosoacetyl]amino]-3-[[1-[5-(hydroxymethyl)pyrrolidin-3-yl]-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: 7-[[2-(2-amino-1,3-thiazol-4-yl)-2-nitrosoacetyl]amino]-3-[[1-[5-(hydroxymethyl)pyrrolidin-3-yl]-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 57313573
• Molecular Formula: C22H25N7O7S2
• Molecular Weight: 563.62 g/mol
• Exact Mass: 563.13
• IUPAC Name: 7-[[2-(2-amino-1,3-thiazol-4-yl)-2-nitrosoacetyl]amino]-3-[[1-[5-(hydroxymethyl)pyrrolidin-3-yl]-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: Nc1nc(C(N=O)C(=O)NC2C(=O)N3C(C(=O)O)=C(C=C4CCN(C5CNC(CO)C5)C4=O)CSC23)cs1
• InChI: InChI=1S/C22H25N7O7S2/c23-22-25-13(8-38-22)14(27-36)17(31)26-15-19(33)29-16(21(34)35)10(7-37-20(15)29)3-9-1-2-28(18(9)32)12-4-11(6-30)24-5-12/h3,8,11-12,14-15,20,24,30H,1-2,4-7H2,(H2,23,25)(H,26,31)(H,34,35)
• InChIKey: NDGOTDNVJVAQCG-UHFFFAOYSA-N
• XLogP: -0.85
• TPSA: 207.62 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.62
LogP ≤ 5	-0.85
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-[[2-(2-amino-1,3-thiazol-4-yl)-2-nitrosoacetyl]amino]-3-[[1-[5-(hydroxymethyl)pyrrolidin-3-yl]-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of 7-[[2-(2-amino-1,3-thiazol-4-yl)-2-nitrosoacetyl]amino]-3-[[1-[5-(hydroxymethyl)pyrrolidin-3-yl]-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 57313573) is 7-[[2-(2-amino-1,3-thiazol-4-yl)-2-nitrosoacetyl]amino]-3-[[1-[5-(hydroxymethyl)pyrrolidin-3-yl]-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 7-[[2-(2-amino-1,3-thiazol-4-yl)-2-nitrosoacetyl]amino]-3-[[1-[5-(hydroxymethyl)pyrrolidin-3-yl]-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for 7-[[2-(2-amino-1,3-thiazol-4-yl)-2-nitrosoacetyl]amino]-3-[[1-[5-(hydroxymethyl)pyrrolidin-3-yl]-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is Nc1nc(C(N=O)C(=O)NC2C(=O)N3C(C(=O)O)=C(C=C4CCN(C5CNC(CO)C5)C4=O)CSC23)cs1.

What is the InChIKey of 7-[[2-(2-amino-1,3-thiazol-4-yl)-2-nitrosoacetyl]amino]-3-[[1-[5-(hydroxymethyl)pyrrolidin-3-yl]-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is NDGOTDNVJVAQCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N7O7S2/c23-22-25-13(8-38-22)14(27-36)17(31)26-15-19(33)29-16(21(34)35)10(7-37-20(15)29)3-9-1-2-28(18(9)32)12-4-11(6-30)24-5-12/h3,8,11-12,14-15,20,24,30H,1-2,4-7H2,(H2,23,25)(H,26,31)(H,34,35).

What are the key properties of 7-[[2-(2-amino-1,3-thiazol-4-yl)-2-nitrosoacetyl]amino]-3-[[1-[5-(hydroxymethyl)pyrrolidin-3-yl]-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

7-[[2-(2-amino-1,3-thiazol-4-yl)-2-nitrosoacetyl]amino]-3-[[1-[5-(hydroxymethyl)pyrrolidin-3-yl]-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 563.62 g/mol, XLogP of -0.85, 8 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[[2-(2-amino-1,3-thiazol-4-yl)-2-nitrosoacetyl]amino]-3-[[1-[5-(hydroxymethyl)pyrrolidin-3-yl]-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 57313573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).