S-[N'-[4-[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]ethyl]phenyl]carbamimidoyl] 4-hydroxypent-4-enethioate;propane

C25H32N4O3S2 — CID 143137273

About S-[N'-[4-[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]ethyl]phenyl]carbamimidoyl] 4-hydroxypent-4-enethioate;propane

S-[N'-[4-[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]ethyl]phenyl]carbamimidoyl] 4-hydroxypent-4-enethioate;propane (PubChem CID 143137273) has the molecular formula C25H32N4O3S2 and a molecular weight of 500.69 g/mol. Its IUPAC name is S-[N'-[4-[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]ethyl]phenyl]carbamimidoyl] 4-hydroxypent-4-enethioate;propane.

Molecular Properties

• Compound Name: S-[N'-[4-[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]ethyl]phenyl]carbamimidoyl] 4-hydroxypent-4-enethioate;propane
• PubChem CID: 143137273
• Molecular Formula: C25H32N4O3S2
• Molecular Weight: 500.69 g/mol
• Exact Mass: 500.19
• IUPAC Name: S-[N'-[4-[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]ethyl]phenyl]carbamimidoyl] 4-hydroxypent-4-enethioate;propane
• SMILES: C=C(O)CCC(=O)S/C(N)=N/c1ccc(CCNc2nc3ccc(OC)cc3s2)cc1.CCC
• InChI: InChI=1S/C22H24N4O3S2.C3H8/c1-14(27)3-10-20(28)31-21(23)25-16-6-4-15(5-7-16)11-12-24-22-26-18-9-8-17(29-2)13-19(18)30-22;1-3-2/h4-9,13,27H,1,3,10-12H2,2H3,(H2,23,25)(H,24,26);3H2,1-2H3
• InChIKey: JPPNQERQMVJHCT-UHFFFAOYSA-N
• XLogP: 6.43
• TPSA: 109.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.69
LogP ≤ 5	6.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of S-[N'-[4-[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]ethyl]phenyl]carbamimidoyl] 4-hydroxypent-4-enethioate;propane?

The IUPAC name of S-[N'-[4-[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]ethyl]phenyl]carbamimidoyl] 4-hydroxypent-4-enethioate;propane (CID 143137273) is S-[N'-[4-[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]ethyl]phenyl]carbamimidoyl] 4-hydroxypent-4-enethioate;propane.

What is the SMILES notation for S-[N'-[4-[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]ethyl]phenyl]carbamimidoyl] 4-hydroxypent-4-enethioate;propane?

The canonical SMILES for S-[N'-[4-[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]ethyl]phenyl]carbamimidoyl] 4-hydroxypent-4-enethioate;propane is C=C(O)CCC(=O)S/C(N)=N/c1ccc(CCNc2nc3ccc(OC)cc3s2)cc1.CCC.

What is the InChIKey of S-[N'-[4-[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]ethyl]phenyl]carbamimidoyl] 4-hydroxypent-4-enethioate;propane?

The InChIKey is JPPNQERQMVJHCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O3S2.C3H8/c1-14(27)3-10-20(28)31-21(23)25-16-6-4-15(5-7-16)11-12-24-22-26-18-9-8-17(29-2)13-19(18)30-22;1-3-2/h4-9,13,27H,1,3,10-12H2,2H3,(H2,23,25)(H,24,26);3H2,1-2H3.

What are the key properties of S-[N'-[4-[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]ethyl]phenyl]carbamimidoyl] 4-hydroxypent-4-enethioate;propane?

S-[N'-[4-[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]ethyl]phenyl]carbamimidoyl] 4-hydroxypent-4-enethioate;propane has a molecular weight of 500.69 g/mol, XLogP of 6.43, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for S-[N'-[4-[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]ethyl]phenyl]carbamimidoyl] 4-hydroxypent-4-enethioate;propane is sourced from PubChem (CID 143137273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).