4-[6-chloro-1-(3-methoxypropylamino)imidazo[2,1-b][1,3]benzothiazol-2-yl]-2-methoxyphenol

C20H20ClN3O3S — CID 53205448

IUPAC4-[6-chloro-1-(3-methoxypropylamino)imidazo[2,1-b][1,3]benzothiazol-2-yl]-2-methoxyphenol
SMILESCOCCCNc1c(-c2ccc(O)c(OC)c2)nc2sc3cc(Cl)ccc3n12
InChIInChI=1S/C20H20ClN3O3S/c1-26-9-3-8-22-19-18(12-4-7-15(25)16(10-12)27-2)23-20-24(19)14-6-5-13(21)11-17(14)28-20/h4-7,10-11,22,25H,3,8-9H2,1-2H3
InChIKeyMJAXFGMGPZPZHF-UHFFFAOYSA-N
MW417.92 g/mol
LogP5.03
Rot. Bonds7

About 4-[6-chloro-1-(3-methoxypropylamino)imidazo[2,1-b][1,3]benzothiazol-2-yl]-2-methoxyphenol

4-[6-chloro-1-(3-methoxypropylamino)imidazo[2,1-b][1,3]benzothiazol-2-yl]-2-methoxyphenol (PubChem CID 53205448) has the molecular formula C20H20ClN3O3S and a molecular weight of 417.92 g/mol. Its IUPAC name is 4-[6-chloro-1-(3-methoxypropylamino)imidazo[2,1-b][1,3]benzothiazol-2-yl]-2-methoxyphenol.

Molecular Properties

Compound Name4-[6-chloro-1-(3-methoxypropylamino)imidazo[2,1-b][1,3]benzothiazol-2-yl]-2-methoxyphenol
PubChem CID53205448
Molecular FormulaC20H20ClN3O3S
Molecular Weight417.92 g/mol
Exact Mass417.09
IUPAC Name4-[6-chloro-1-(3-methoxypropylamino)imidazo[2,1-b][1,3]benzothiazol-2-yl]-2-methoxyphenol
SMILESCOCCCNc1c(-c2ccc(O)c(OC)c2)nc2sc3cc(Cl)ccc3n12
InChIInChI=1S/C20H20ClN3O3S/c1-26-9-3-8-22-19-18(12-4-7-15(25)16(10-12)27-2)23-20-24(19)14-6-5-13(21)11-17(14)28-20/h4-7,10-11,22,25H,3,8-9H2,1-2H3
InChIKeyMJAXFGMGPZPZHF-UHFFFAOYSA-N
XLogP5.03
TPSA68.02 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.92
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[6-chloro-1-(3-methoxypropylamino)imidazo[2,1-b][1,3]benzothiazol-2-yl]-2-methoxyphenol?
The IUPAC name of 4-[6-chloro-1-(3-methoxypropylamino)imidazo[2,1-b][1,3]benzothiazol-2-yl]-2-methoxyphenol (CID 53205448) is 4-[6-chloro-1-(3-methoxypropylamino)imidazo[2,1-b][1,3]benzothiazol-2-yl]-2-methoxyphenol.
What is the SMILES notation for 4-[6-chloro-1-(3-methoxypropylamino)imidazo[2,1-b][1,3]benzothiazol-2-yl]-2-methoxyphenol?
The canonical SMILES for 4-[6-chloro-1-(3-methoxypropylamino)imidazo[2,1-b][1,3]benzothiazol-2-yl]-2-methoxyphenol is COCCCNc1c(-c2ccc(O)c(OC)c2)nc2sc3cc(Cl)ccc3n12.
What is the InChIKey of 4-[6-chloro-1-(3-methoxypropylamino)imidazo[2,1-b][1,3]benzothiazol-2-yl]-2-methoxyphenol?
The InChIKey is MJAXFGMGPZPZHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN3O3S/c1-26-9-3-8-22-19-18(12-4-7-15(25)16(10-12)27-2)23-20-24(19)14-6-5-13(21)11-17(14)28-20/h4-7,10-11,22,25H,3,8-9H2,1-2H3.
What are the key properties of 4-[6-chloro-1-(3-methoxypropylamino)imidazo[2,1-b][1,3]benzothiazol-2-yl]-2-methoxyphenol?
4-[6-chloro-1-(3-methoxypropylamino)imidazo[2,1-b][1,3]benzothiazol-2-yl]-2-methoxyphenol has a molecular weight of 417.92 g/mol, XLogP of 5.03, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-chloro-1-(3-methoxypropylamino)imidazo[2,1-b][1,3]benzothiazol-2-yl]-2-methoxyphenol is sourced from PubChem (CID 53205448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).