4-methyl-2-(3-morpholin-4-ylpropylamino)benzo[e][1,3]benzothiazol-1-ium-5-ol

C19H24N3O2S+ — CID 20619529

IUPAC4-methyl-2-(3-morpholin-4-ylpropylamino)benzo[e][1,3]benzothiazol-1-ium-5-ol
SMILESCc1c(O)c2ccccc2c2[nH+]c(NCCCN3CCOCC3)sc12
InChIInChI=1S/C19H23N3O2S/c1-13-17(23)15-6-3-2-5-14(15)16-18(13)25-19(21-16)20-7-4-8-22-9-11-24-12-10-22/h2-3,5-6,23H,4,7-12H2,1H3,(H,20,21)/p+1
InChIKeyVABLMGBFOLXZIH-UHFFFAOYSA-O
MW358.49 g/mol
LogP3.02
Rot. Bonds5

About 4-methyl-2-(3-morpholin-4-ylpropylamino)benzo[e][1,3]benzothiazol-1-ium-5-ol

4-methyl-2-(3-morpholin-4-ylpropylamino)benzo[e][1,3]benzothiazol-1-ium-5-ol (PubChem CID 20619529) has the molecular formula C19H24N3O2S+ and a molecular weight of 358.49 g/mol. Its IUPAC name is 4-methyl-2-(3-morpholin-4-ylpropylamino)benzo[e][1,3]benzothiazol-1-ium-5-ol.

Molecular Properties

Compound Name4-methyl-2-(3-morpholin-4-ylpropylamino)benzo[e][1,3]benzothiazol-1-ium-5-ol
PubChem CID20619529
Molecular FormulaC19H24N3O2S+
Molecular Weight358.49 g/mol
Exact Mass358.16
IUPAC Name4-methyl-2-(3-morpholin-4-ylpropylamino)benzo[e][1,3]benzothiazol-1-ium-5-ol
SMILESCc1c(O)c2ccccc2c2[nH+]c(NCCCN3CCOCC3)sc12
InChIInChI=1S/C19H23N3O2S/c1-13-17(23)15-6-3-2-5-14(15)16-18(13)25-19(21-16)20-7-4-8-22-9-11-24-12-10-22/h2-3,5-6,23H,4,7-12H2,1H3,(H,20,21)/p+1
InChIKeyVABLMGBFOLXZIH-UHFFFAOYSA-O
XLogP3.02
TPSA58.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.49
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-2-(3-morpholin-4-ylpropylamino)benzo[e][1,3]benzothiazol-5-ol;chloride;hydrochloride
CID 161241528
1-hydroxy-N-(3-morpholin-4-ylpropyl)naphthalene-2-sulfonamide
CID 70180257
4-[3-(3-methyl-1-benzothiophen-2-yl)propyl]morpholine
CID 170870860
2-methyl-N-(3-morpholin-4-ylpropyl)-6-pyridin-2-ylpyrimidin-4-amine
CID 4193041
2-(3-bromo-2-methylindol-1-yl)-N-(3-morpholin-4-ylpropyl)acetamide
CID 47049412
4-methyl-N-(3-morpholin-4-ylpropyl)-1,3-thiazol-2-amine
CID 43348242
2-hydroxy-N-(3-morpholin-4-ylpropyl)benzenesulfonamide
CID 81242131
3-methyl-2-(3-morpholin-4-ylpropylamino)benzoic acid
CID 107111875
4-chloro-N-(3-morpholin-4-ylpropyl)phthalazin-1-amine
CID 62141191
N-(3-morpholin-4-ylpropyl)quinolin-4-amine
CID 61340085
2-[4-methyl-6-(3-morpholin-4-ylpropylamino)pyrimidin-2-yl]phenol
CID 3565841
3-methyl-4-(3-morpholin-4-ylpropylamino)benzoic acid
CID 62710111

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-(3-morpholin-4-ylpropylamino)benzo[e][1,3]benzothiazol-1-ium-5-ol?
The IUPAC name of 4-methyl-2-(3-morpholin-4-ylpropylamino)benzo[e][1,3]benzothiazol-1-ium-5-ol (CID 20619529) is 4-methyl-2-(3-morpholin-4-ylpropylamino)benzo[e][1,3]benzothiazol-1-ium-5-ol.
What is the SMILES notation for 4-methyl-2-(3-morpholin-4-ylpropylamino)benzo[e][1,3]benzothiazol-1-ium-5-ol?
The canonical SMILES for 4-methyl-2-(3-morpholin-4-ylpropylamino)benzo[e][1,3]benzothiazol-1-ium-5-ol is Cc1c(O)c2ccccc2c2[nH+]c(NCCCN3CCOCC3)sc12.
What is the InChIKey of 4-methyl-2-(3-morpholin-4-ylpropylamino)benzo[e][1,3]benzothiazol-1-ium-5-ol?
The InChIKey is VABLMGBFOLXZIH-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H23N3O2S/c1-13-17(23)15-6-3-2-5-14(15)16-18(13)25-19(21-16)20-7-4-8-22-9-11-24-12-10-22/h2-3,5-6,23H,4,7-12H2,1H3,(H,20,21)/p+1.
What are the key properties of 4-methyl-2-(3-morpholin-4-ylpropylamino)benzo[e][1,3]benzothiazol-1-ium-5-ol?
4-methyl-2-(3-morpholin-4-ylpropylamino)benzo[e][1,3]benzothiazol-1-ium-5-ol has a molecular weight of 358.49 g/mol, XLogP of 3.02, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-(3-morpholin-4-ylpropylamino)benzo[e][1,3]benzothiazol-1-ium-5-ol is sourced from PubChem (CID 20619529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).