3-[[4-(2-aminoethylsulfanylmethyl)-2-methyl-1,3-thiazol-5-yl]sulfanyl]-7-[[2-(6-amino-2-pyridinyl)-2-nitrosoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C21H23N7O5S4 — CID 91385029

About 3-[[4-(2-aminoethylsulfanylmethyl)-2-methyl-1,3-thiazol-5-yl]sulfanyl]-7-[[2-(6-amino-2-pyridinyl)-2-nitrosoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

3-[[4-(2-aminoethylsulfanylmethyl)-2-methyl-1,3-thiazol-5-yl]sulfanyl]-7-[[2-(6-amino-2-pyridinyl)-2-nitrosoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 91385029) has the molecular formula C21H23N7O5S4 and a molecular weight of 581.73 g/mol. Its IUPAC name is 3-[[4-(2-aminoethylsulfanylmethyl)-2-methyl-1,3-thiazol-5-yl]sulfanyl]-7-[[2-(6-amino-2-pyridinyl)-2-nitrosoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: 3-[[4-(2-aminoethylsulfanylmethyl)-2-methyl-1,3-thiazol-5-yl]sulfanyl]-7-[[2-(6-amino-2-pyridinyl)-2-nitrosoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 91385029
• Molecular Formula: C21H23N7O5S4
• Molecular Weight: 581.73 g/mol
• Exact Mass: 581.06
• IUPAC Name: 3-[[4-(2-aminoethylsulfanylmethyl)-2-methyl-1,3-thiazol-5-yl]sulfanyl]-7-[[2-(6-amino-2-pyridinyl)-2-nitrosoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: Cc1nc(CSCCN)c(SC2=C(C(=O)O)N3C(=O)C(NC(=O)C(N=O)c4cccc(N)n4)C3SC2)s1
• InChI: InChI=1S/C21H23N7O5S4/c1-9-24-11(7-34-6-5-22)21(36-9)37-12-8-35-19-15(18(30)28(19)16(12)20(31)32)26-17(29)14(27-33)10-3-2-4-13(23)25-10/h2-4,14-15,19H,5-8,22H2,1H3,(H2,23,25)(H,26,29)(H,31,32)
• InChIKey: NJVCQGCPRKAMMN-UHFFFAOYSA-N
• XLogP: 1.92
• TPSA: 193.96 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.73
LogP ≤ 5	1.92
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(2-aminoethylsulfanylmethyl)-2-methyl-1,3-thiazol-5-yl]sulfanyl]-7-[[2-(6-amino-2-pyridinyl)-2-nitrosoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of 3-[[4-(2-aminoethylsulfanylmethyl)-2-methyl-1,3-thiazol-5-yl]sulfanyl]-7-[[2-(6-amino-2-pyridinyl)-2-nitrosoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 91385029) is 3-[[4-(2-aminoethylsulfanylmethyl)-2-methyl-1,3-thiazol-5-yl]sulfanyl]-7-[[2-(6-amino-2-pyridinyl)-2-nitrosoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for 3-[[4-(2-aminoethylsulfanylmethyl)-2-methyl-1,3-thiazol-5-yl]sulfanyl]-7-[[2-(6-amino-2-pyridinyl)-2-nitrosoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for 3-[[4-(2-aminoethylsulfanylmethyl)-2-methyl-1,3-thiazol-5-yl]sulfanyl]-7-[[2-(6-amino-2-pyridinyl)-2-nitrosoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is Cc1nc(CSCCN)c(SC2=C(C(=O)O)N3C(=O)C(NC(=O)C(N=O)c4cccc(N)n4)C3SC2)s1.

What is the InChIKey of 3-[[4-(2-aminoethylsulfanylmethyl)-2-methyl-1,3-thiazol-5-yl]sulfanyl]-7-[[2-(6-amino-2-pyridinyl)-2-nitrosoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is NJVCQGCPRKAMMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N7O5S4/c1-9-24-11(7-34-6-5-22)21(36-9)37-12-8-35-19-15(18(30)28(19)16(12)20(31)32)26-17(29)14(27-33)10-3-2-4-13(23)25-10/h2-4,14-15,19H,5-8,22H2,1H3,(H2,23,25)(H,26,29)(H,31,32).

What are the key properties of 3-[[4-(2-aminoethylsulfanylmethyl)-2-methyl-1,3-thiazol-5-yl]sulfanyl]-7-[[2-(6-amino-2-pyridinyl)-2-nitrosoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

3-[[4-(2-aminoethylsulfanylmethyl)-2-methyl-1,3-thiazol-5-yl]sulfanyl]-7-[[2-(6-amino-2-pyridinyl)-2-nitrosoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 581.73 g/mol, XLogP of 1.92, 11 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-(2-aminoethylsulfanylmethyl)-2-methyl-1,3-thiazol-5-yl]sulfanyl]-7-[[2-(6-amino-2-pyridinyl)-2-nitrosoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 91385029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).