ethanesulfonic acid;N'-hydroxy-4-[5-[4-(2-methyl-5-propan-2-yl-1,3-thiazol-4-yl)phenoxy]pentoxy]benzenecarboximidamide

C29H43N3O9S3 — CID 25104254

About ethanesulfonic acid;N'-hydroxy-4-[5-[4-(2-methyl-5-propan-2-yl-1,3-thiazol-4-yl)phenoxy]pentoxy]benzenecarboximidamide

ethanesulfonic acid;N'-hydroxy-4-[5-[4-(2-methyl-5-propan-2-yl-1,3-thiazol-4-yl)phenoxy]pentoxy]benzenecarboximidamide (PubChem CID 25104254) has the molecular formula C29H43N3O9S3 and a molecular weight of 673.88 g/mol. Its IUPAC name is ethanesulfonic acid;N'-hydroxy-4-[5-[4-(2-methyl-5-propan-2-yl-1,3-thiazol-4-yl)phenoxy]pentoxy]benzenecarboximidamide.

Molecular Properties

• Compound Name: ethanesulfonic acid;N'-hydroxy-4-[5-[4-(2-methyl-5-propan-2-yl-1,3-thiazol-4-yl)phenoxy]pentoxy]benzenecarboximidamide
• PubChem CID: 25104254
• Molecular Formula: C29H43N3O9S3
• Molecular Weight: 673.88 g/mol
• Exact Mass: 673.22
• IUPAC Name: ethanesulfonic acid;N'-hydroxy-4-[5-[4-(2-methyl-5-propan-2-yl-1,3-thiazol-4-yl)phenoxy]pentoxy]benzenecarboximidamide
• SMILES: CCS(=O)(=O)O.CCS(=O)(=O)O.Cc1nc(-c2ccc(OCCCCCOc3ccc(/C(N)=N/O)cc3)cc2)c(C(C)C)s1
• InChI: InChI=1S/C25H31N3O3S.2C2H6O3S/c1-17(2)24-23(27-18(3)32-24)19-7-11-21(12-8-19)30-15-5-4-6-16-31-22-13-9-20(10-14-22)25(26)28-29;2*1-2-6(3,4)5/h7-14,17,29H,4-6,15-16H2,1-3H3,(H2,26,28);2*2H2,1H3,(H,3,4,5)
• InChIKey: IPVZVOFXZUWMCN-UHFFFAOYSA-N
• XLogP: 5.75
• TPSA: 198.70 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	673.88
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

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'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethanesulfonic acid;N'-hydroxy-4-[5-[4-(2-methyl-5-propan-2-yl-1,3-thiazol-4-yl)phenoxy]pentoxy]benzenecarboximidamide?

The IUPAC name of ethanesulfonic acid;N'-hydroxy-4-[5-[4-(2-methyl-5-propan-2-yl-1,3-thiazol-4-yl)phenoxy]pentoxy]benzenecarboximidamide (CID 25104254) is ethanesulfonic acid;N'-hydroxy-4-[5-[4-(2-methyl-5-propan-2-yl-1,3-thiazol-4-yl)phenoxy]pentoxy]benzenecarboximidamide.

What is the SMILES notation for ethanesulfonic acid;N'-hydroxy-4-[5-[4-(2-methyl-5-propan-2-yl-1,3-thiazol-4-yl)phenoxy]pentoxy]benzenecarboximidamide?

The canonical SMILES for ethanesulfonic acid;N'-hydroxy-4-[5-[4-(2-methyl-5-propan-2-yl-1,3-thiazol-4-yl)phenoxy]pentoxy]benzenecarboximidamide is CCS(=O)(=O)O.CCS(=O)(=O)O.Cc1nc(-c2ccc(OCCCCCOc3ccc(/C(N)=N/O)cc3)cc2)c(C(C)C)s1.

What is the InChIKey of ethanesulfonic acid;N'-hydroxy-4-[5-[4-(2-methyl-5-propan-2-yl-1,3-thiazol-4-yl)phenoxy]pentoxy]benzenecarboximidamide?

The InChIKey is IPVZVOFXZUWMCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O3S.2C2H6O3S/c1-17(2)24-23(27-18(3)32-24)19-7-11-21(12-8-19)30-15-5-4-6-16-31-22-13-9-20(10-14-22)25(26)28-29;2*1-2-6(3,4)5/h7-14,17,29H,4-6,15-16H2,1-3H3,(H2,26,28);2*2H2,1H3,(H,3,4,5).

What are the key properties of ethanesulfonic acid;N'-hydroxy-4-[5-[4-(2-methyl-5-propan-2-yl-1,3-thiazol-4-yl)phenoxy]pentoxy]benzenecarboximidamide?

ethanesulfonic acid;N'-hydroxy-4-[5-[4-(2-methyl-5-propan-2-yl-1,3-thiazol-4-yl)phenoxy]pentoxy]benzenecarboximidamide has a molecular weight of 673.88 g/mol, XLogP of 5.75, 13 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethanesulfonic acid;N'-hydroxy-4-[5-[4-(2-methyl-5-propan-2-yl-1,3-thiazol-4-yl)phenoxy]pentoxy]benzenecarboximidamide is sourced from PubChem (CID 25104254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).