[[4-amino-5-[3-[2,4-difluoro-5-(methylamino)phenyl]-1,2,4-oxadiazol-5-yl]-1,3-thiazol-2-yl]carbamoylamino]methanesulfinic acid;3-methoxybenzaldehyde

C22H21F2N7O6S2 — CID 142032175

About [[4-amino-5-[3-[2,4-difluoro-5-(methylamino)phenyl]-1,2,4-oxadiazol-5-yl]-1,3-thiazol-2-yl]carbamoylamino]methanesulfinic acid;3-methoxybenzaldehyde

[[4-amino-5-[3-[2,4-difluoro-5-(methylamino)phenyl]-1,2,4-oxadiazol-5-yl]-1,3-thiazol-2-yl]carbamoylamino]methanesulfinic acid;3-methoxybenzaldehyde (PubChem CID 142032175) has the molecular formula C22H21F2N7O6S2 and a molecular weight of 581.58 g/mol. Its IUPAC name is [[4-amino-5-[3-[2,4-difluoro-5-(methylamino)phenyl]-1,2,4-oxadiazol-5-yl]-1,3-thiazol-2-yl]carbamoylamino]methanesulfinic acid;3-methoxybenzaldehyde.

Molecular Properties

• Compound Name: [[4-amino-5-[3-[2,4-difluoro-5-(methylamino)phenyl]-1,2,4-oxadiazol-5-yl]-1,3-thiazol-2-yl]carbamoylamino]methanesulfinic acid;3-methoxybenzaldehyde
• PubChem CID: 142032175
• Molecular Formula: C22H21F2N7O6S2
• Molecular Weight: 581.58 g/mol
• Exact Mass: 581.10
• IUPAC Name: [[4-amino-5-[3-[2,4-difluoro-5-(methylamino)phenyl]-1,2,4-oxadiazol-5-yl]-1,3-thiazol-2-yl]carbamoylamino]methanesulfinic acid;3-methoxybenzaldehyde
• SMILES: CNc1cc(-c2noc(-c3sc(NC(=O)NCS(=O)O)nc3N)n2)c(F)cc1F.COc1cccc(C=O)c1
• InChI: InChI=1S/C14H13F2N7O4S2.C8H8O2/c1-18-8-2-5(6(15)3-7(8)16)11-21-12(27-23-11)9-10(17)20-14(28-9)22-13(24)19-4-29(25)26;1-10-8-4-2-3-7(5-8)6-9/h2-3,18H,4,17H2,1H3,(H,25,26)(H2,19,20,22,24);2-6H,1H3
• InChIKey: DCIMVHBRCFZKSF-UHFFFAOYSA-N
• XLogP: 3.57
• TPSA: 194.59 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.58
LogP ≤ 5	3.57
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [[4-amino-5-[3-[2,4-difluoro-5-(methylamino)phenyl]-1,2,4-oxadiazol-5-yl]-1,3-thiazol-2-yl]carbamoylamino]methanesulfinic acid;3-methoxybenzaldehyde?

The IUPAC name of [[4-amino-5-[3-[2,4-difluoro-5-(methylamino)phenyl]-1,2,4-oxadiazol-5-yl]-1,3-thiazol-2-yl]carbamoylamino]methanesulfinic acid;3-methoxybenzaldehyde (CID 142032175) is [[4-amino-5-[3-[2,4-difluoro-5-(methylamino)phenyl]-1,2,4-oxadiazol-5-yl]-1,3-thiazol-2-yl]carbamoylamino]methanesulfinic acid;3-methoxybenzaldehyde.

What is the SMILES notation for [[4-amino-5-[3-[2,4-difluoro-5-(methylamino)phenyl]-1,2,4-oxadiazol-5-yl]-1,3-thiazol-2-yl]carbamoylamino]methanesulfinic acid;3-methoxybenzaldehyde?

The canonical SMILES for [[4-amino-5-[3-[2,4-difluoro-5-(methylamino)phenyl]-1,2,4-oxadiazol-5-yl]-1,3-thiazol-2-yl]carbamoylamino]methanesulfinic acid;3-methoxybenzaldehyde is CNc1cc(-c2noc(-c3sc(NC(=O)NCS(=O)O)nc3N)n2)c(F)cc1F.COc1cccc(C=O)c1.

What is the InChIKey of [[4-amino-5-[3-[2,4-difluoro-5-(methylamino)phenyl]-1,2,4-oxadiazol-5-yl]-1,3-thiazol-2-yl]carbamoylamino]methanesulfinic acid;3-methoxybenzaldehyde?

The InChIKey is DCIMVHBRCFZKSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F2N7O4S2.C8H8O2/c1-18-8-2-5(6(15)3-7(8)16)11-21-12(27-23-11)9-10(17)20-14(28-9)22-13(24)19-4-29(25)26;1-10-8-4-2-3-7(5-8)6-9/h2-3,18H,4,17H2,1H3,(H,25,26)(H2,19,20,22,24);2-6H,1H3.

What are the key properties of [[4-amino-5-[3-[2,4-difluoro-5-(methylamino)phenyl]-1,2,4-oxadiazol-5-yl]-1,3-thiazol-2-yl]carbamoylamino]methanesulfinic acid;3-methoxybenzaldehyde?

[[4-amino-5-[3-[2,4-difluoro-5-(methylamino)phenyl]-1,2,4-oxadiazol-5-yl]-1,3-thiazol-2-yl]carbamoylamino]methanesulfinic acid;3-methoxybenzaldehyde has a molecular weight of 581.58 g/mol, XLogP of 3.57, 8 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [[4-amino-5-[3-[2,4-difluoro-5-(methylamino)phenyl]-1,2,4-oxadiazol-5-yl]-1,3-thiazol-2-yl]carbamoylamino]methanesulfinic acid;3-methoxybenzaldehyde is sourced from PubChem (CID 142032175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).