3-[(6-methyl-1,3-benzothiazol-2-yl)imino]-1-(morpholin-4-ylmethyl)indol-2-one

C21H20N4O2S — CID 75078986

IUPAC3-[(6-methyl-1,3-benzothiazol-2-yl)imino]-1-(morpholin-4-ylmethyl)indol-2-one
SMILESCc1ccc2nc(N=C3C(=O)N(CN4CCOCC4)c4ccccc43)sc2c1
InChIInChI=1S/C21H20N4O2S/c1-14-6-7-16-18(12-14)28-21(22-16)23-19-15-4-2-3-5-17(15)25(20(19)26)13-24-8-10-27-11-9-24/h2-7,12H,8-11,13H2,1H3
InChIKeyGMGZHDBDDRZKEU-UHFFFAOYSA-N
MW392.48 g/mol
LogP3.36
Rot. Bonds3

About 3-[(6-methyl-1,3-benzothiazol-2-yl)imino]-1-(morpholin-4-ylmethyl)indol-2-one

3-[(6-methyl-1,3-benzothiazol-2-yl)imino]-1-(morpholin-4-ylmethyl)indol-2-one (PubChem CID 75078986) has the molecular formula C21H20N4O2S and a molecular weight of 392.48 g/mol. Its IUPAC name is 3-[(6-methyl-1,3-benzothiazol-2-yl)imino]-1-(morpholin-4-ylmethyl)indol-2-one.

Molecular Properties

Compound Name3-[(6-methyl-1,3-benzothiazol-2-yl)imino]-1-(morpholin-4-ylmethyl)indol-2-one
PubChem CID75078986
Molecular FormulaC21H20N4O2S
Molecular Weight392.48 g/mol
Exact Mass392.13
IUPAC Name3-[(6-methyl-1,3-benzothiazol-2-yl)imino]-1-(morpholin-4-ylmethyl)indol-2-one
SMILESCc1ccc2nc(N=C3C(=O)N(CN4CCOCC4)c4ccccc43)sc2c1
InChIInChI=1S/C21H20N4O2S/c1-14-6-7-16-18(12-14)28-21(22-16)23-19-15-4-2-3-5-17(15)25(20(19)26)13-24-8-10-27-11-9-24/h2-7,12H,8-11,13H2,1H3
InChIKeyGMGZHDBDDRZKEU-UHFFFAOYSA-N
XLogP3.36
TPSA58.03 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.48
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(6-methyl-1,3-benzothiazol-2-yl)imino]-1-(morpholin-4-ylmethyl)indol-2-one?
The IUPAC name of 3-[(6-methyl-1,3-benzothiazol-2-yl)imino]-1-(morpholin-4-ylmethyl)indol-2-one (CID 75078986) is 3-[(6-methyl-1,3-benzothiazol-2-yl)imino]-1-(morpholin-4-ylmethyl)indol-2-one.
What is the SMILES notation for 3-[(6-methyl-1,3-benzothiazol-2-yl)imino]-1-(morpholin-4-ylmethyl)indol-2-one?
The canonical SMILES for 3-[(6-methyl-1,3-benzothiazol-2-yl)imino]-1-(morpholin-4-ylmethyl)indol-2-one is Cc1ccc2nc(N=C3C(=O)N(CN4CCOCC4)c4ccccc43)sc2c1.
What is the InChIKey of 3-[(6-methyl-1,3-benzothiazol-2-yl)imino]-1-(morpholin-4-ylmethyl)indol-2-one?
The InChIKey is GMGZHDBDDRZKEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O2S/c1-14-6-7-16-18(12-14)28-21(22-16)23-19-15-4-2-3-5-17(15)25(20(19)26)13-24-8-10-27-11-9-24/h2-7,12H,8-11,13H2,1H3.
What are the key properties of 3-[(6-methyl-1,3-benzothiazol-2-yl)imino]-1-(morpholin-4-ylmethyl)indol-2-one?
3-[(6-methyl-1,3-benzothiazol-2-yl)imino]-1-(morpholin-4-ylmethyl)indol-2-one has a molecular weight of 392.48 g/mol, XLogP of 3.36, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-methyl-1,3-benzothiazol-2-yl)imino]-1-(morpholin-4-ylmethyl)indol-2-one is sourced from PubChem (CID 75078986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).