6-[4-[(1E,3E,5Z)-4-methoxyhepta-1,3,5-trienoxy]phenyl]imidazo[2,1-b][1,3,4]thiadiazole-2-sulfonamide

C18H18N4O4S2 — CID 89154561

IUPAC6-[4-[(1E,3E,5Z)-4-methoxyhepta-1,3,5-trienoxy]phenyl]imidazo[2,1-b][1,3,4]thiadiazole-2-sulfonamide
SMILESC/C=C\C(=C/C=C/Oc1ccc(-c2cn3nc(S(N)(=O)=O)sc3n2)cc1)OC
InChIInChI=1S/C18H18N4O4S2/c1-3-5-14(25-2)6-4-11-26-15-9-7-13(8-10-15)16-12-22-17(20-16)27-18(21-22)28(19,23)24/h3-12H,1-2H3,(H2,19,23,24)/b5-3-,11-4+,14-6+
InChIKeyHPQNRBGHUGKRMW-QMFYXTCASA-N
MW418.50 g/mol
LogP3.10
Rot. Bonds7

About 6-[4-[(1E,3E,5Z)-4-methoxyhepta-1,3,5-trienoxy]phenyl]imidazo[2,1-b][1,3,4]thiadiazole-2-sulfonamide

6-[4-[(1E,3E,5Z)-4-methoxyhepta-1,3,5-trienoxy]phenyl]imidazo[2,1-b][1,3,4]thiadiazole-2-sulfonamide (PubChem CID 89154561) has the molecular formula C18H18N4O4S2 and a molecular weight of 418.50 g/mol. Its IUPAC name is 6-[4-[(1E,3E,5Z)-4-methoxyhepta-1,3,5-trienoxy]phenyl]imidazo[2,1-b][1,3,4]thiadiazole-2-sulfonamide.

Molecular Properties

Compound Name6-[4-[(1E,3E,5Z)-4-methoxyhepta-1,3,5-trienoxy]phenyl]imidazo[2,1-b][1,3,4]thiadiazole-2-sulfonamide
PubChem CID89154561
Molecular FormulaC18H18N4O4S2
Molecular Weight418.50 g/mol
Exact Mass418.08
IUPAC Name6-[4-[(1E,3E,5Z)-4-methoxyhepta-1,3,5-trienoxy]phenyl]imidazo[2,1-b][1,3,4]thiadiazole-2-sulfonamide
SMILESC/C=C\C(=C/C=C/Oc1ccc(-c2cn3nc(S(N)(=O)=O)sc3n2)cc1)OC
InChIInChI=1S/C18H18N4O4S2/c1-3-5-14(25-2)6-4-11-26-15-9-7-13(8-10-15)16-12-22-17(20-16)27-18(21-22)28(19,23)24/h3-12H,1-2H3,(H2,19,23,24)/b5-3-,11-4+,14-6+
InChIKeyHPQNRBGHUGKRMW-QMFYXTCASA-N
XLogP3.10
TPSA108.81 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.50
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 6-[4-[(1E,3E,5Z)-4-methoxyhepta-1,3,5-trienoxy]phenyl]imidazo[2,1-b][1,3,4]thiadiazole-2-sulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-[4-[(1E,3E,5Z)-4-methoxyhepta-1,3,5-trienoxy]phenyl]imidazo[2,1-b][1,3,4]thiadiazole-2-sulfonamide?
The IUPAC name of 6-[4-[(1E,3E,5Z)-4-methoxyhepta-1,3,5-trienoxy]phenyl]imidazo[2,1-b][1,3,4]thiadiazole-2-sulfonamide (CID 89154561) is 6-[4-[(1E,3E,5Z)-4-methoxyhepta-1,3,5-trienoxy]phenyl]imidazo[2,1-b][1,3,4]thiadiazole-2-sulfonamide.
What is the SMILES notation for 6-[4-[(1E,3E,5Z)-4-methoxyhepta-1,3,5-trienoxy]phenyl]imidazo[2,1-b][1,3,4]thiadiazole-2-sulfonamide?
The canonical SMILES for 6-[4-[(1E,3E,5Z)-4-methoxyhepta-1,3,5-trienoxy]phenyl]imidazo[2,1-b][1,3,4]thiadiazole-2-sulfonamide is C/C=C\C(=C/C=C/Oc1ccc(-c2cn3nc(S(N)(=O)=O)sc3n2)cc1)OC.
What is the InChIKey of 6-[4-[(1E,3E,5Z)-4-methoxyhepta-1,3,5-trienoxy]phenyl]imidazo[2,1-b][1,3,4]thiadiazole-2-sulfonamide?
The InChIKey is HPQNRBGHUGKRMW-QMFYXTCASA-N. The full InChI is InChI=1S/C18H18N4O4S2/c1-3-5-14(25-2)6-4-11-26-15-9-7-13(8-10-15)16-12-22-17(20-16)27-18(21-22)28(19,23)24/h3-12H,1-2H3,(H2,19,23,24)/b5-3-,11-4+,14-6+.
What are the key properties of 6-[4-[(1E,3E,5Z)-4-methoxyhepta-1,3,5-trienoxy]phenyl]imidazo[2,1-b][1,3,4]thiadiazole-2-sulfonamide?
6-[4-[(1E,3E,5Z)-4-methoxyhepta-1,3,5-trienoxy]phenyl]imidazo[2,1-b][1,3,4]thiadiazole-2-sulfonamide has a molecular weight of 418.50 g/mol, XLogP of 3.10, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[(1E,3E,5Z)-4-methoxyhepta-1,3,5-trienoxy]phenyl]imidazo[2,1-b][1,3,4]thiadiazole-2-sulfonamide is sourced from PubChem (CID 89154561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).