2-hydroxy-N-methyl-3-[[4-[(1R)-1-(5-methylfuran-2-yl)propyl]imino-1-oxido-1,2,5-thiadiazol-1-ium-3-yl]amino]benzamide

C18H21N5O4S — CID 173479164

About 2-hydroxy-N-methyl-3-[[4-[(1R)-1-(5-methylfuran-2-yl)propyl]imino-1-oxido-1,2,5-thiadiazol-1-ium-3-yl]amino]benzamide

2-hydroxy-N-methyl-3-[[4-[(1R)-1-(5-methylfuran-2-yl)propyl]imino-1-oxido-1,2,5-thiadiazol-1-ium-3-yl]amino]benzamide (PubChem CID 173479164) has the molecular formula C18H21N5O4S and a molecular weight of 403.46 g/mol. Its IUPAC name is 2-hydroxy-N-methyl-3-[[4-[(1R)-1-(5-methylfuran-2-yl)propyl]imino-1-oxido-1,2,5-thiadiazol-1-ium-3-yl]amino]benzamide.

Molecular Properties

• Compound Name: 2-hydroxy-N-methyl-3-[[4-[(1R)-1-(5-methylfuran-2-yl)propyl]imino-1-oxido-1,2,5-thiadiazol-1-ium-3-yl]amino]benzamide
• PubChem CID: 173479164
• Molecular Formula: C18H21N5O4S
• Molecular Weight: 403.46 g/mol
• Exact Mass: 403.13
• IUPAC Name: 2-hydroxy-N-methyl-3-[[4-[(1R)-1-(5-methylfuran-2-yl)propyl]imino-1-oxido-1,2,5-thiadiazol-1-ium-3-yl]amino]benzamide
• SMILES: CC[C@@H](/N=c1\[nH][s+]([O-])nc1Nc1cccc(C(=O)NC)c1O)c1ccc(C)o1
• InChI: InChI=1S/C18H21N5O4S/c1-4-12(14-9-8-10(2)27-14)20-16-17(23-28(26)22-16)21-13-7-5-6-11(15(13)24)18(25)19-3/h5-9,12,24H,4H2,1-3H3,(H,19,25)(H,20,22)(H,21,23)/t12-,28?/m1/s1
• InChIKey: LVERHPRQZIIYIB-RKWVHCRBSA-N
• XLogP: 2.90
• TPSA: 138.60 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	403.46
LogP ≤ 5	2.90
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-N-methyl-3-[[4-[(1R)-1-(5-methylfuran-2-yl)propyl]imino-1-oxido-1,2,5-thiadiazol-1-ium-3-yl]amino]benzamide?

The IUPAC name of 2-hydroxy-N-methyl-3-[[4-[(1R)-1-(5-methylfuran-2-yl)propyl]imino-1-oxido-1,2,5-thiadiazol-1-ium-3-yl]amino]benzamide (CID 173479164) is 2-hydroxy-N-methyl-3-[[4-[(1R)-1-(5-methylfuran-2-yl)propyl]imino-1-oxido-1,2,5-thiadiazol-1-ium-3-yl]amino]benzamide.

What is the SMILES notation for 2-hydroxy-N-methyl-3-[[4-[(1R)-1-(5-methylfuran-2-yl)propyl]imino-1-oxido-1,2,5-thiadiazol-1-ium-3-yl]amino]benzamide?

The canonical SMILES for 2-hydroxy-N-methyl-3-[[4-[(1R)-1-(5-methylfuran-2-yl)propyl]imino-1-oxido-1,2,5-thiadiazol-1-ium-3-yl]amino]benzamide is CC[C@@H](/N=c1\[nH][s+]([O-])nc1Nc1cccc(C(=O)NC)c1O)c1ccc(C)o1.

What is the InChIKey of 2-hydroxy-N-methyl-3-[[4-[(1R)-1-(5-methylfuran-2-yl)propyl]imino-1-oxido-1,2,5-thiadiazol-1-ium-3-yl]amino]benzamide?

The InChIKey is LVERHPRQZIIYIB-RKWVHCRBSA-N. The full InChI is InChI=1S/C18H21N5O4S/c1-4-12(14-9-8-10(2)27-14)20-16-17(23-28(26)22-16)21-13-7-5-6-11(15(13)24)18(25)19-3/h5-9,12,24H,4H2,1-3H3,(H,19,25)(H,20,22)(H,21,23)/t12-,28?/m1/s1.

What are the key properties of 2-hydroxy-N-methyl-3-[[4-[(1R)-1-(5-methylfuran-2-yl)propyl]imino-1-oxido-1,2,5-thiadiazol-1-ium-3-yl]amino]benzamide?

2-hydroxy-N-methyl-3-[[4-[(1R)-1-(5-methylfuran-2-yl)propyl]imino-1-oxido-1,2,5-thiadiazol-1-ium-3-yl]amino]benzamide has a molecular weight of 403.46 g/mol, XLogP of 2.90, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-hydroxy-N-methyl-3-[[4-[(1R)-1-(5-methylfuran-2-yl)propyl]imino-1-oxido-1,2,5-thiadiazol-1-ium-3-yl]amino]benzamide is sourced from PubChem (CID 173479164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).