(3E,5E)-6-[4-[[5-methoxy-2-(6-methylimidazo[1,2-b]pyridazin-2-yl)-1,3-benzothiazol-7-yl]oxymethyl]-1,3-thiazol-2-yl]-3-methylocta-1,3,5-trien-2-ol

C28H27N5O3S2 — CID 145146206

About (3E,5E)-6-[4-[[5-methoxy-2-(6-methylimidazo[1,2-b]pyridazin-2-yl)-1,3-benzothiazol-7-yl]oxymethyl]-1,3-thiazol-2-yl]-3-methylocta-1,3,5-trien-2-ol

(3E,5E)-6-[4-[[5-methoxy-2-(6-methylimidazo[1,2-b]pyridazin-2-yl)-1,3-benzothiazol-7-yl]oxymethyl]-1,3-thiazol-2-yl]-3-methylocta-1,3,5-trien-2-ol (PubChem CID 145146206) has the molecular formula C28H27N5O3S2 and a molecular weight of 545.69 g/mol. Its IUPAC name is (3E,5E)-6-[4-[[5-methoxy-2-(6-methylimidazo[1,2-b]pyridazin-2-yl)-1,3-benzothiazol-7-yl]oxymethyl]-1,3-thiazol-2-yl]-3-methylocta-1,3,5-trien-2-ol.

Molecular Properties

• Compound Name: (3E,5E)-6-[4-[[5-methoxy-2-(6-methylimidazo[1,2-b]pyridazin-2-yl)-1,3-benzothiazol-7-yl]oxymethyl]-1,3-thiazol-2-yl]-3-methylocta-1,3,5-trien-2-ol
• PubChem CID: 145146206
• Molecular Formula: C28H27N5O3S2
• Molecular Weight: 545.69 g/mol
• Exact Mass: 545.16
• IUPAC Name: (3E,5E)-6-[4-[[5-methoxy-2-(6-methylimidazo[1,2-b]pyridazin-2-yl)-1,3-benzothiazol-7-yl]oxymethyl]-1,3-thiazol-2-yl]-3-methylocta-1,3,5-trien-2-ol
• SMILES: C=C(O)/C(C)=C/C=C(\CC)c1nc(COc2cc(OC)cc3nc(-c4cn5nc(C)ccc5n4)sc23)cs1
• InChI: InChI=1S/C28H27N5O3S2/c1-6-19(9-7-16(2)18(4)34)27-29-20(15-37-27)14-36-24-12-21(35-5)11-22-26(24)38-28(31-22)23-13-33-25(30-23)10-8-17(3)32-33/h7-13,15,34H,4,6,14H2,1-3,5H3/b16-7+,19-9+
• InChIKey: RHXJJECXSYUXEV-MZVFHJFQSA-N
• XLogP: 7.17
• TPSA: 94.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.69
LogP ≤ 5	7.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3E,5E)-6-[4-[[5-methoxy-2-(6-methylimidazo[1,2-b]pyridazin-2-yl)-1,3-benzothiazol-7-yl]oxymethyl]-1,3-thiazol-2-yl]-3-methylocta-1,3,5-trien-2-ol?

The IUPAC name of (3E,5E)-6-[4-[[5-methoxy-2-(6-methylimidazo[1,2-b]pyridazin-2-yl)-1,3-benzothiazol-7-yl]oxymethyl]-1,3-thiazol-2-yl]-3-methylocta-1,3,5-trien-2-ol (CID 145146206) is (3E,5E)-6-[4-[[5-methoxy-2-(6-methylimidazo[1,2-b]pyridazin-2-yl)-1,3-benzothiazol-7-yl]oxymethyl]-1,3-thiazol-2-yl]-3-methylocta-1,3,5-trien-2-ol.

What is the SMILES notation for (3E,5E)-6-[4-[[5-methoxy-2-(6-methylimidazo[1,2-b]pyridazin-2-yl)-1,3-benzothiazol-7-yl]oxymethyl]-1,3-thiazol-2-yl]-3-methylocta-1,3,5-trien-2-ol?

The canonical SMILES for (3E,5E)-6-[4-[[5-methoxy-2-(6-methylimidazo[1,2-b]pyridazin-2-yl)-1,3-benzothiazol-7-yl]oxymethyl]-1,3-thiazol-2-yl]-3-methylocta-1,3,5-trien-2-ol is C=C(O)/C(C)=C/C=C(\CC)c1nc(COc2cc(OC)cc3nc(-c4cn5nc(C)ccc5n4)sc23)cs1.

What is the InChIKey of (3E,5E)-6-[4-[[5-methoxy-2-(6-methylimidazo[1,2-b]pyridazin-2-yl)-1,3-benzothiazol-7-yl]oxymethyl]-1,3-thiazol-2-yl]-3-methylocta-1,3,5-trien-2-ol?

The InChIKey is RHXJJECXSYUXEV-MZVFHJFQSA-N. The full InChI is InChI=1S/C28H27N5O3S2/c1-6-19(9-7-16(2)18(4)34)27-29-20(15-37-27)14-36-24-12-21(35-5)11-22-26(24)38-28(31-22)23-13-33-25(30-23)10-8-17(3)32-33/h7-13,15,34H,4,6,14H2,1-3,5H3/b16-7+,19-9+.

What are the key properties of (3E,5E)-6-[4-[[5-methoxy-2-(6-methylimidazo[1,2-b]pyridazin-2-yl)-1,3-benzothiazol-7-yl]oxymethyl]-1,3-thiazol-2-yl]-3-methylocta-1,3,5-trien-2-ol?

(3E,5E)-6-[4-[[5-methoxy-2-(6-methylimidazo[1,2-b]pyridazin-2-yl)-1,3-benzothiazol-7-yl]oxymethyl]-1,3-thiazol-2-yl]-3-methylocta-1,3,5-trien-2-ol has a molecular weight of 545.69 g/mol, XLogP of 7.17, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3E,5E)-6-[4-[[5-methoxy-2-(6-methylimidazo[1,2-b]pyridazin-2-yl)-1,3-benzothiazol-7-yl]oxymethyl]-1,3-thiazol-2-yl]-3-methylocta-1,3,5-trien-2-ol is sourced from PubChem (CID 145146206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).