3-[6-methoxy-1-(3-methylanilino)imidazo[2,1-b][1,3]benzothiazol-2-yl]phenol

C23H19N3O2S — CID 22427898

IUPAC3-[6-methoxy-1-(3-methylanilino)imidazo[2,1-b][1,3]benzothiazol-2-yl]phenol
SMILESCOc1ccc2c(c1)sc1nc(-c3cccc(O)c3)c(Nc3cccc(C)c3)n12
InChIInChI=1S/C23H19N3O2S/c1-14-5-3-7-16(11-14)24-22-21(15-6-4-8-17(27)12-15)25-23-26(22)19-10-9-18(28-2)13-20(19)29-23/h3-13,24,27H,1-2H3
InChIKeyIYJXKNGIPWIARC-UHFFFAOYSA-N
MW401.49 g/mol
LogP5.98
Rot. Bonds4

About 3-[6-methoxy-1-(3-methylanilino)imidazo[2,1-b][1,3]benzothiazol-2-yl]phenol

3-[6-methoxy-1-(3-methylanilino)imidazo[2,1-b][1,3]benzothiazol-2-yl]phenol (PubChem CID 22427898) has the molecular formula C23H19N3O2S and a molecular weight of 401.49 g/mol. Its IUPAC name is 3-[6-methoxy-1-(3-methylanilino)imidazo[2,1-b][1,3]benzothiazol-2-yl]phenol.

Molecular Properties

Compound Name3-[6-methoxy-1-(3-methylanilino)imidazo[2,1-b][1,3]benzothiazol-2-yl]phenol
PubChem CID22427898
Molecular FormulaC23H19N3O2S
Molecular Weight401.49 g/mol
Exact Mass401.12
IUPAC Name3-[6-methoxy-1-(3-methylanilino)imidazo[2,1-b][1,3]benzothiazol-2-yl]phenol
SMILESCOc1ccc2c(c1)sc1nc(-c3cccc(O)c3)c(Nc3cccc(C)c3)n12
InChIInChI=1S/C23H19N3O2S/c1-14-5-3-7-16(11-14)24-22-21(15-6-4-8-17(27)12-15)25-23-26(22)19-10-9-18(28-2)13-20(19)29-23/h3-13,24,27H,1-2H3
InChIKeyIYJXKNGIPWIARC-UHFFFAOYSA-N
XLogP5.98
TPSA58.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.49
LogP ≤ 55.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[6-methoxy-1-(3-methylanilino)imidazo[2,1-b][1,3]benzothiazol-2-yl]phenol?
The IUPAC name of 3-[6-methoxy-1-(3-methylanilino)imidazo[2,1-b][1,3]benzothiazol-2-yl]phenol (CID 22427898) is 3-[6-methoxy-1-(3-methylanilino)imidazo[2,1-b][1,3]benzothiazol-2-yl]phenol.
What is the SMILES notation for 3-[6-methoxy-1-(3-methylanilino)imidazo[2,1-b][1,3]benzothiazol-2-yl]phenol?
The canonical SMILES for 3-[6-methoxy-1-(3-methylanilino)imidazo[2,1-b][1,3]benzothiazol-2-yl]phenol is COc1ccc2c(c1)sc1nc(-c3cccc(O)c3)c(Nc3cccc(C)c3)n12.
What is the InChIKey of 3-[6-methoxy-1-(3-methylanilino)imidazo[2,1-b][1,3]benzothiazol-2-yl]phenol?
The InChIKey is IYJXKNGIPWIARC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N3O2S/c1-14-5-3-7-16(11-14)24-22-21(15-6-4-8-17(27)12-15)25-23-26(22)19-10-9-18(28-2)13-20(19)29-23/h3-13,24,27H,1-2H3.
What are the key properties of 3-[6-methoxy-1-(3-methylanilino)imidazo[2,1-b][1,3]benzothiazol-2-yl]phenol?
3-[6-methoxy-1-(3-methylanilino)imidazo[2,1-b][1,3]benzothiazol-2-yl]phenol has a molecular weight of 401.49 g/mol, XLogP of 5.98, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-methoxy-1-(3-methylanilino)imidazo[2,1-b][1,3]benzothiazol-2-yl]phenol is sourced from PubChem (CID 22427898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).