5-[(5-bromoindol-3-ylidene)methyl]-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-1,3-thiazol-4-ol

C18H18BrN3O2S — CID 1285675

IUPAC5-[(5-bromoindol-3-ylidene)methyl]-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-1,3-thiazol-4-ol
SMILESC[C@@H]1CN(c2nc(O)c(C=C3C=Nc4ccc(Br)cc43)s2)C[C@H](C)O1
InChIInChI=1S/C18H18BrN3O2S/c1-10-8-22(9-11(2)24-10)18-21-17(23)16(25-18)5-12-7-20-15-4-3-13(19)6-14(12)15/h3-7,10-11,23H,8-9H2,1-2H3/t10-,11+
InChIKeyWZZRMCVGSOHNNC-PHIMTYICSA-N
MW420.33 g/mol
LogP4.48
Rot. Bonds2

About 5-[(5-bromoindol-3-ylidene)methyl]-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-1,3-thiazol-4-ol

5-[(5-bromoindol-3-ylidene)methyl]-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-1,3-thiazol-4-ol (PubChem CID 1285675) has the molecular formula C18H18BrN3O2S and a molecular weight of 420.33 g/mol. Its IUPAC name is 5-[(5-bromoindol-3-ylidene)methyl]-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-1,3-thiazol-4-ol.

Molecular Properties

Compound Name5-[(5-bromoindol-3-ylidene)methyl]-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-1,3-thiazol-4-ol
PubChem CID1285675
Molecular FormulaC18H18BrN3O2S
Molecular Weight420.33 g/mol
Exact Mass419.03
IUPAC Name5-[(5-bromoindol-3-ylidene)methyl]-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-1,3-thiazol-4-ol
SMILESC[C@@H]1CN(c2nc(O)c(C=C3C=Nc4ccc(Br)cc43)s2)C[C@H](C)O1
InChIInChI=1S/C18H18BrN3O2S/c1-10-8-22(9-11(2)24-10)18-21-17(23)16(25-18)5-12-7-20-15-4-3-13(19)6-14(12)15/h3-7,10-11,23H,8-9H2,1-2H3/t10-,11+
InChIKeyWZZRMCVGSOHNNC-PHIMTYICSA-N
XLogP4.48
TPSA57.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.33
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[(5-bromoindol-3-ylidene)methyl]-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-1,3-thiazol-4-ol?
The IUPAC name of 5-[(5-bromoindol-3-ylidene)methyl]-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-1,3-thiazol-4-ol (CID 1285675) is 5-[(5-bromoindol-3-ylidene)methyl]-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-1,3-thiazol-4-ol.
What is the SMILES notation for 5-[(5-bromoindol-3-ylidene)methyl]-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-1,3-thiazol-4-ol?
The canonical SMILES for 5-[(5-bromoindol-3-ylidene)methyl]-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-1,3-thiazol-4-ol is C[C@@H]1CN(c2nc(O)c(C=C3C=Nc4ccc(Br)cc43)s2)C[C@H](C)O1.
What is the InChIKey of 5-[(5-bromoindol-3-ylidene)methyl]-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-1,3-thiazol-4-ol?
The InChIKey is WZZRMCVGSOHNNC-PHIMTYICSA-N. The full InChI is InChI=1S/C18H18BrN3O2S/c1-10-8-22(9-11(2)24-10)18-21-17(23)16(25-18)5-12-7-20-15-4-3-13(19)6-14(12)15/h3-7,10-11,23H,8-9H2,1-2H3/t10-,11+.
What are the key properties of 5-[(5-bromoindol-3-ylidene)methyl]-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-1,3-thiazol-4-ol?
5-[(5-bromoindol-3-ylidene)methyl]-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-1,3-thiazol-4-ol has a molecular weight of 420.33 g/mol, XLogP of 4.48, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-bromoindol-3-ylidene)methyl]-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-1,3-thiazol-4-ol is sourced from PubChem (CID 1285675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).