2-methoxy-4-[1-(3-propan-2-yloxypropylamino)imidazo[2,1-b][1,3]benzothiazol-2-yl]phenol

C22H25N3O3S — CID 44605471

IUPAC2-methoxy-4-[1-(3-propan-2-yloxypropylamino)imidazo[2,1-b][1,3]benzothiazol-2-yl]phenol
SMILESCOc1cc(-c2nc3sc4ccccc4n3c2NCCCOC(C)C)ccc1O
InChIInChI=1S/C22H25N3O3S/c1-14(2)28-12-6-11-23-21-20(15-9-10-17(26)18(13-15)27-3)24-22-25(21)16-7-4-5-8-19(16)29-22/h4-5,7-10,13-14,23,26H,6,11-12H2,1-3H3
InChIKeyGUGKOIJBPLMAML-UHFFFAOYSA-N
MW411.53 g/mol
LogP5.16
Rot. Bonds8

About 2-methoxy-4-[1-(3-propan-2-yloxypropylamino)imidazo[2,1-b][1,3]benzothiazol-2-yl]phenol

2-methoxy-4-[1-(3-propan-2-yloxypropylamino)imidazo[2,1-b][1,3]benzothiazol-2-yl]phenol (PubChem CID 44605471) has the molecular formula C22H25N3O3S and a molecular weight of 411.53 g/mol. Its IUPAC name is 2-methoxy-4-[1-(3-propan-2-yloxypropylamino)imidazo[2,1-b][1,3]benzothiazol-2-yl]phenol.

Molecular Properties

Compound Name2-methoxy-4-[1-(3-propan-2-yloxypropylamino)imidazo[2,1-b][1,3]benzothiazol-2-yl]phenol
PubChem CID44605471
Molecular FormulaC22H25N3O3S
Molecular Weight411.53 g/mol
Exact Mass411.16
IUPAC Name2-methoxy-4-[1-(3-propan-2-yloxypropylamino)imidazo[2,1-b][1,3]benzothiazol-2-yl]phenol
SMILESCOc1cc(-c2nc3sc4ccccc4n3c2NCCCOC(C)C)ccc1O
InChIInChI=1S/C22H25N3O3S/c1-14(2)28-12-6-11-23-21-20(15-9-10-17(26)18(13-15)27-3)24-22-25(21)16-7-4-5-8-19(16)29-22/h4-5,7-10,13-14,23,26H,6,11-12H2,1-3H3
InChIKeyGUGKOIJBPLMAML-UHFFFAOYSA-N
XLogP5.16
TPSA68.02 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.53
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-methoxy-4-[1-(3-propan-2-yloxypropylamino)imidazo[2,1-b][1,3]benzothiazol-2-yl]phenol 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 2-methoxy-4-[1-(3-propan-2-yloxypropylamino)imidazo[2,1-b][1,3]benzothiazol-2-yl]phenol?
The IUPAC name of 2-methoxy-4-[1-(3-propan-2-yloxypropylamino)imidazo[2,1-b][1,3]benzothiazol-2-yl]phenol (CID 44605471) is 2-methoxy-4-[1-(3-propan-2-yloxypropylamino)imidazo[2,1-b][1,3]benzothiazol-2-yl]phenol.
What is the SMILES notation for 2-methoxy-4-[1-(3-propan-2-yloxypropylamino)imidazo[2,1-b][1,3]benzothiazol-2-yl]phenol?
The canonical SMILES for 2-methoxy-4-[1-(3-propan-2-yloxypropylamino)imidazo[2,1-b][1,3]benzothiazol-2-yl]phenol is COc1cc(-c2nc3sc4ccccc4n3c2NCCCOC(C)C)ccc1O.
What is the InChIKey of 2-methoxy-4-[1-(3-propan-2-yloxypropylamino)imidazo[2,1-b][1,3]benzothiazol-2-yl]phenol?
The InChIKey is GUGKOIJBPLMAML-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O3S/c1-14(2)28-12-6-11-23-21-20(15-9-10-17(26)18(13-15)27-3)24-22-25(21)16-7-4-5-8-19(16)29-22/h4-5,7-10,13-14,23,26H,6,11-12H2,1-3H3.
What are the key properties of 2-methoxy-4-[1-(3-propan-2-yloxypropylamino)imidazo[2,1-b][1,3]benzothiazol-2-yl]phenol?
2-methoxy-4-[1-(3-propan-2-yloxypropylamino)imidazo[2,1-b][1,3]benzothiazol-2-yl]phenol has a molecular weight of 411.53 g/mol, XLogP of 5.16, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-4-[1-(3-propan-2-yloxypropylamino)imidazo[2,1-b][1,3]benzothiazol-2-yl]phenol is sourced from PubChem (CID 44605471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).