(6S,7R)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-nitrosoacetyl]amino]-3-[[2-[2-(diaminomethylideneamino)ethylsulfanylmethyl]-3-pyridinyl]sulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C20H22N10O5S4 — CID 91107642

About (6S,7R)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-nitrosoacetyl]amino]-3-[[2-[2-(diaminomethylideneamino)ethylsulfanylmethyl]-3-pyridinyl]sulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6S,7R)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-nitrosoacetyl]amino]-3-[[2-[2-(diaminomethylideneamino)ethylsulfanylmethyl]-3-pyridinyl]sulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 91107642) has the molecular formula C20H22N10O5S4 and a molecular weight of 610.73 g/mol. Its IUPAC name is (6S,7R)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-nitrosoacetyl]amino]-3-[[2-[2-(diaminomethylideneamino)ethylsulfanylmethyl]-3-pyridinyl]sulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6S,7R)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-nitrosoacetyl]amino]-3-[[2-[2-(diaminomethylideneamino)ethylsulfanylmethyl]-3-pyridinyl]sulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 91107642
• Molecular Formula: C20H22N10O5S4
• Molecular Weight: 610.73 g/mol
• Exact Mass: 610.07
• IUPAC Name: (6S,7R)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-nitrosoacetyl]amino]-3-[[2-[2-(diaminomethylideneamino)ethylsulfanylmethyl]-3-pyridinyl]sulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: NC(N)=NCCSCc1ncccc1SC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)C(N=O)c3nsc(N)n3)[C@@H]2SC1
• InChI: InChI=1S/C20H22N10O5S4/c21-19(22)25-4-5-36-6-8-9(2-1-3-24-8)38-10-7-37-17-12(16(32)30(17)13(10)18(33)34)26-15(31)11(28-35)14-27-20(23)39-29-14/h1-3,11-12,17H,4-7H2,(H,26,31)(H,33,34)(H4,21,22,25)(H2,23,27,29)/t11?,12-,17+/m1/s1
• InChIKey: ZTMCIDZJLPBARF-GKOVRZRLSA-N
• XLogP: 0.32
• TPSA: 245.23 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.73
LogP ≤ 5	0.32
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (6S,7R)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-nitrosoacetyl]amino]-3-[[2-[2-(diaminomethylideneamino)ethylsulfanylmethyl]-3-pyridinyl]sulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 91107642) is (6S,7R)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-nitrosoacetyl]amino]-3-[[2-[2-(diaminomethylideneamino)ethylsulfanylmethyl]-3-pyridinyl]sulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

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

The canonical SMILES for (6S,7R)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-nitrosoacetyl]amino]-3-[[2-[2-(diaminomethylideneamino)ethylsulfanylmethyl]-3-pyridinyl]sulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is NC(N)=NCCSCc1ncccc1SC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)C(N=O)c3nsc(N)n3)[C@@H]2SC1.

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

The InChIKey is ZTMCIDZJLPBARF-GKOVRZRLSA-N. The full InChI is InChI=1S/C20H22N10O5S4/c21-19(22)25-4-5-36-6-8-9(2-1-3-24-8)38-10-7-37-17-12(16(32)30(17)13(10)18(33)34)26-15(31)11(28-35)14-27-20(23)39-29-14/h1-3,11-12,17H,4-7H2,(H,26,31)(H,33,34)(H4,21,22,25)(H2,23,27,29)/t11?,12-,17+/m1/s1.

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

(6S,7R)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-nitrosoacetyl]amino]-3-[[2-[2-(diaminomethylideneamino)ethylsulfanylmethyl]-3-pyridinyl]sulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 610.73 g/mol, XLogP of 0.32, 12 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (6S,7R)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-nitrosoacetyl]amino]-3-[[2-[2-(diaminomethylideneamino)ethylsulfanylmethyl]-3-pyridinyl]sulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 91107642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).