2-[[6-(carboxymethylamino)-5-cyano-4-methyl-3-[[6-(trioxidanylsulfanyl)-1,3-benzothiazol-2-yl]diazenyl]-2-pyridinyl]amino]acetic acid

C18H15N7O7S2 — CID 59650162

About 2-[[6-(carboxymethylamino)-5-cyano-4-methyl-3-[[6-(trioxidanylsulfanyl)-1,3-benzothiazol-2-yl]diazenyl]-2-pyridinyl]amino]acetic acid

2-[[6-(carboxymethylamino)-5-cyano-4-methyl-3-[[6-(trioxidanylsulfanyl)-1,3-benzothiazol-2-yl]diazenyl]-2-pyridinyl]amino]acetic acid (PubChem CID 59650162) has the molecular formula C18H15N7O7S2 and a molecular weight of 505.49 g/mol. Its IUPAC name is 2-[[6-(carboxymethylamino)-5-cyano-4-methyl-3-[[6-(trioxidanylsulfanyl)-1,3-benzothiazol-2-yl]diazenyl]-2-pyridinyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[6-(carboxymethylamino)-5-cyano-4-methyl-3-[[6-(trioxidanylsulfanyl)-1,3-benzothiazol-2-yl]diazenyl]-2-pyridinyl]amino]acetic acid
• PubChem CID: 59650162
• Molecular Formula: C18H15N7O7S2
• Molecular Weight: 505.49 g/mol
• Exact Mass: 505.05
• IUPAC Name: 2-[[6-(carboxymethylamino)-5-cyano-4-methyl-3-[[6-(trioxidanylsulfanyl)-1,3-benzothiazol-2-yl]diazenyl]-2-pyridinyl]amino]acetic acid
• SMILES: Cc1c(C#N)c(NCC(=O)O)nc(NCC(=O)O)c1/N=N/c1nc2ccc(SOOO)cc2s1
• InChI: InChI=1S/C18H15N7O7S2/c1-8-10(5-19)16(20-6-13(26)27)23-17(21-7-14(28)29)15(8)24-25-18-22-11-3-2-9(34-32-31-30)4-12(11)33-18/h2-4,30H,6-7H2,1H3,(H,26,27)(H,28,29)(H2,20,21,23)/b25-24+
• InChIKey: GCPIYGHFHLOTMH-OCOZRVBESA-N
• XLogP: 3.71
• TPSA: 211.64 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.49
LogP ≤ 5	3.71
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[6-(carboxymethylamino)-5-cyano-4-methyl-3-[[6-(trioxidanylsulfanyl)-1,3-benzothiazol-2-yl]diazenyl]-2-pyridinyl]amino]acetic acid?

The IUPAC name of 2-[[6-(carboxymethylamino)-5-cyano-4-methyl-3-[[6-(trioxidanylsulfanyl)-1,3-benzothiazol-2-yl]diazenyl]-2-pyridinyl]amino]acetic acid (CID 59650162) is 2-[[6-(carboxymethylamino)-5-cyano-4-methyl-3-[[6-(trioxidanylsulfanyl)-1,3-benzothiazol-2-yl]diazenyl]-2-pyridinyl]amino]acetic acid.

What is the SMILES notation for 2-[[6-(carboxymethylamino)-5-cyano-4-methyl-3-[[6-(trioxidanylsulfanyl)-1,3-benzothiazol-2-yl]diazenyl]-2-pyridinyl]amino]acetic acid?

The canonical SMILES for 2-[[6-(carboxymethylamino)-5-cyano-4-methyl-3-[[6-(trioxidanylsulfanyl)-1,3-benzothiazol-2-yl]diazenyl]-2-pyridinyl]amino]acetic acid is Cc1c(C#N)c(NCC(=O)O)nc(NCC(=O)O)c1/N=N/c1nc2ccc(SOOO)cc2s1.

What is the InChIKey of 2-[[6-(carboxymethylamino)-5-cyano-4-methyl-3-[[6-(trioxidanylsulfanyl)-1,3-benzothiazol-2-yl]diazenyl]-2-pyridinyl]amino]acetic acid?

The InChIKey is GCPIYGHFHLOTMH-OCOZRVBESA-N. The full InChI is InChI=1S/C18H15N7O7S2/c1-8-10(5-19)16(20-6-13(26)27)23-17(21-7-14(28)29)15(8)24-25-18-22-11-3-2-9(34-32-31-30)4-12(11)33-18/h2-4,30H,6-7H2,1H3,(H,26,27)(H,28,29)(H2,20,21,23)/b25-24+.

What are the key properties of 2-[[6-(carboxymethylamino)-5-cyano-4-methyl-3-[[6-(trioxidanylsulfanyl)-1,3-benzothiazol-2-yl]diazenyl]-2-pyridinyl]amino]acetic acid?

2-[[6-(carboxymethylamino)-5-cyano-4-methyl-3-[[6-(trioxidanylsulfanyl)-1,3-benzothiazol-2-yl]diazenyl]-2-pyridinyl]amino]acetic acid has a molecular weight of 505.49 g/mol, XLogP of 3.71, 11 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[6-(carboxymethylamino)-5-cyano-4-methyl-3-[[6-(trioxidanylsulfanyl)-1,3-benzothiazol-2-yl]diazenyl]-2-pyridinyl]amino]acetic acid is sourced from PubChem (CID 59650162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).