[7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-nitrosoacetyl]amino]-3-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-8-oxo-1-azabicyclo[4.2.0]oct-2-en-2-yl]methoxymethyl 2,2-dimethylpropanoate

C22H27ClN8O6S3 — CID 91567790

About [7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-nitrosoacetyl]amino]-3-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-8-oxo-1-azabicyclo[4.2.0]oct-2-en-2-yl]methoxymethyl 2,2-dimethylpropanoate

[7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-nitrosoacetyl]amino]-3-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-8-oxo-1-azabicyclo[4.2.0]oct-2-en-2-yl]methoxymethyl 2,2-dimethylpropanoate (PubChem CID 91567790) has the molecular formula C22H27ClN8O6S3 and a molecular weight of 631.16 g/mol. Its IUPAC name is [7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-nitrosoacetyl]amino]-3-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-8-oxo-1-azabicyclo[4.2.0]oct-2-en-2-yl]methoxymethyl 2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: [7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-nitrosoacetyl]amino]-3-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-8-oxo-1-azabicyclo[4.2.0]oct-2-en-2-yl]methoxymethyl 2,2-dimethylpropanoate
• PubChem CID: 91567790
• Molecular Formula: C22H27ClN8O6S3
• Molecular Weight: 631.16 g/mol
• Exact Mass: 630.09
• IUPAC Name: [7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-nitrosoacetyl]amino]-3-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-8-oxo-1-azabicyclo[4.2.0]oct-2-en-2-yl]methoxymethyl 2,2-dimethylpropanoate
• SMILES: CNc1nnc(SC2=C(COCOC(=O)C(C)(C)C)N3C(=O)C(NC(=O)C(N=O)c4nc(N)sc4Cl)C3CC2)s1
• InChI: InChI=1S/C22H27ClN8O6S3/c1-22(2,3)18(34)37-8-36-7-10-11(38-21-29-28-20(25-4)40-21)6-5-9-12(17(33)31(9)10)26-16(32)14(30-35)13-15(23)39-19(24)27-13/h9,12,14H,5-8H2,1-4H3,(H2,24,27)(H,25,28)(H,26,32)
• InChIKey: WJGKZVBDCDIOAP-UHFFFAOYSA-N
• XLogP: 3.14
• TPSA: 191.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	631.16
LogP ≤ 5	3.14
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-nitrosoacetyl]amino]-3-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-8-oxo-1-azabicyclo[4.2.0]oct-2-en-2-yl]methoxymethyl 2,2-dimethylpropanoate?

The IUPAC name of [7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-nitrosoacetyl]amino]-3-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-8-oxo-1-azabicyclo[4.2.0]oct-2-en-2-yl]methoxymethyl 2,2-dimethylpropanoate (CID 91567790) is [7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-nitrosoacetyl]amino]-3-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-8-oxo-1-azabicyclo[4.2.0]oct-2-en-2-yl]methoxymethyl 2,2-dimethylpropanoate.

What is the SMILES notation for [7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-nitrosoacetyl]amino]-3-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-8-oxo-1-azabicyclo[4.2.0]oct-2-en-2-yl]methoxymethyl 2,2-dimethylpropanoate?

The canonical SMILES for [7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-nitrosoacetyl]amino]-3-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-8-oxo-1-azabicyclo[4.2.0]oct-2-en-2-yl]methoxymethyl 2,2-dimethylpropanoate is CNc1nnc(SC2=C(COCOC(=O)C(C)(C)C)N3C(=O)C(NC(=O)C(N=O)c4nc(N)sc4Cl)C3CC2)s1.

What is the InChIKey of [7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-nitrosoacetyl]amino]-3-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-8-oxo-1-azabicyclo[4.2.0]oct-2-en-2-yl]methoxymethyl 2,2-dimethylpropanoate?

The InChIKey is WJGKZVBDCDIOAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClN8O6S3/c1-22(2,3)18(34)37-8-36-7-10-11(38-21-29-28-20(25-4)40-21)6-5-9-12(17(33)31(9)10)26-16(32)14(30-35)13-15(23)39-19(24)27-13/h9,12,14H,5-8H2,1-4H3,(H2,24,27)(H,25,28)(H,26,32).

What are the key properties of [7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-nitrosoacetyl]amino]-3-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-8-oxo-1-azabicyclo[4.2.0]oct-2-en-2-yl]methoxymethyl 2,2-dimethylpropanoate?

[7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-nitrosoacetyl]amino]-3-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-8-oxo-1-azabicyclo[4.2.0]oct-2-en-2-yl]methoxymethyl 2,2-dimethylpropanoate has a molecular weight of 631.16 g/mol, XLogP of 3.14, 11 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-nitrosoacetyl]amino]-3-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-8-oxo-1-azabicyclo[4.2.0]oct-2-en-2-yl]methoxymethyl 2,2-dimethylpropanoate is sourced from PubChem (CID 91567790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).