(1R,2S,3R,5R)-3-[[6-amino-3-(1,3-benzothiazol-2-yl)-2-pyridinyl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol;formic acid

C19H22N4O5S — CID 161183350

About (1R,2S,3R,5R)-3-[[6-amino-3-(1,3-benzothiazol-2-yl)-2-pyridinyl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol;formic acid

(1R,2S,3R,5R)-3-[[6-amino-3-(1,3-benzothiazol-2-yl)-2-pyridinyl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol;formic acid (PubChem CID 161183350) has the molecular formula C19H22N4O5S and a molecular weight of 418.48 g/mol. Its IUPAC name is (1R,2S,3R,5R)-3-[[6-amino-3-(1,3-benzothiazol-2-yl)-2-pyridinyl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol;formic acid.

Molecular Properties

• Compound Name: (1R,2S,3R,5R)-3-[[6-amino-3-(1,3-benzothiazol-2-yl)-2-pyridinyl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol;formic acid
• PubChem CID: 161183350
• Molecular Formula: C19H22N4O5S
• Molecular Weight: 418.48 g/mol
• Exact Mass: 418.13
• IUPAC Name: (1R,2S,3R,5R)-3-[[6-amino-3-(1,3-benzothiazol-2-yl)-2-pyridinyl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol;formic acid
• SMILES: Nc1ccc(-c2nc3ccccc3s2)c(N[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)n1.O=CO
• InChI: InChI=1S/C18H20N4O3S.CH2O2/c19-14-6-5-10(18-21-11-3-1-2-4-13(11)26-18)17(22-14)20-12-7-9(8-23)15(24)16(12)25;2-1-3/h1-6,9,12,15-16,23-25H,7-8H2,(H3,19,20,22);1H,(H,2,3)/t9-,12-,15-,16+;/m1./s1
• InChIKey: USTNIGUNCMNEPC-BIKWIJDZSA-N
• XLogP: 1.16
• TPSA: 161.82 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	418.48
LogP ≤ 5	1.16
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R,5R)-3-[[6-amino-3-(1,3-benzothiazol-2-yl)-2-pyridinyl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol;formic acid?

The IUPAC name of (1R,2S,3R,5R)-3-[[6-amino-3-(1,3-benzothiazol-2-yl)-2-pyridinyl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol;formic acid (CID 161183350) is (1R,2S,3R,5R)-3-[[6-amino-3-(1,3-benzothiazol-2-yl)-2-pyridinyl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol;formic acid.

What is the SMILES notation for (1R,2S,3R,5R)-3-[[6-amino-3-(1,3-benzothiazol-2-yl)-2-pyridinyl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol;formic acid?

The canonical SMILES for (1R,2S,3R,5R)-3-[[6-amino-3-(1,3-benzothiazol-2-yl)-2-pyridinyl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol;formic acid is Nc1ccc(-c2nc3ccccc3s2)c(N[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)n1.O=CO.

What is the InChIKey of (1R,2S,3R,5R)-3-[[6-amino-3-(1,3-benzothiazol-2-yl)-2-pyridinyl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol;formic acid?

The InChIKey is USTNIGUNCMNEPC-BIKWIJDZSA-N. The full InChI is InChI=1S/C18H20N4O3S.CH2O2/c19-14-6-5-10(18-21-11-3-1-2-4-13(11)26-18)17(22-14)20-12-7-9(8-23)15(24)16(12)25;2-1-3/h1-6,9,12,15-16,23-25H,7-8H2,(H3,19,20,22);1H,(H,2,3)/t9-,12-,15-,16+;/m1./s1.

What are the key properties of (1R,2S,3R,5R)-3-[[6-amino-3-(1,3-benzothiazol-2-yl)-2-pyridinyl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol;formic acid?

(1R,2S,3R,5R)-3-[[6-amino-3-(1,3-benzothiazol-2-yl)-2-pyridinyl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol;formic acid has a molecular weight of 418.48 g/mol, XLogP of 1.16, 4 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S,3R,5R)-3-[[6-amino-3-(1,3-benzothiazol-2-yl)-2-pyridinyl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol;formic acid is sourced from PubChem (CID 161183350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).