2-[[4-methyl-2-(2-methyl-3-phenylphenyl)-1,3-benzothiazol-6-yl]methylamino]ethanol

C24H24N2OS — CID 129137930

IUPAC2-[[4-methyl-2-(2-methyl-3-phenylphenyl)-1,3-benzothiazol-6-yl]methylamino]ethanol
SMILESCc1c(-c2ccccc2)cccc1-c1nc2c(C)cc(CNCCO)cc2s1
InChIInChI=1S/C24H24N2OS/c1-16-13-18(15-25-11-12-27)14-22-23(16)26-24(28-22)21-10-6-9-20(17(21)2)19-7-4-3-5-8-19/h3-10,13-14,25,27H,11-12,15H2,1-2H3
InChIKeyVFOMDPPPRGYNHX-UHFFFAOYSA-N
MW388.54 g/mol
LogP5.33
Rot. Bonds6

About 2-[[4-methyl-2-(2-methyl-3-phenylphenyl)-1,3-benzothiazol-6-yl]methylamino]ethanol

2-[[4-methyl-2-(2-methyl-3-phenylphenyl)-1,3-benzothiazol-6-yl]methylamino]ethanol (PubChem CID 129137930) has the molecular formula C24H24N2OS and a molecular weight of 388.54 g/mol. Its IUPAC name is 2-[[4-methyl-2-(2-methyl-3-phenylphenyl)-1,3-benzothiazol-6-yl]methylamino]ethanol.

Molecular Properties

Compound Name2-[[4-methyl-2-(2-methyl-3-phenylphenyl)-1,3-benzothiazol-6-yl]methylamino]ethanol
PubChem CID129137930
Molecular FormulaC24H24N2OS
Molecular Weight388.54 g/mol
Exact Mass388.16
IUPAC Name2-[[4-methyl-2-(2-methyl-3-phenylphenyl)-1,3-benzothiazol-6-yl]methylamino]ethanol
SMILESCc1c(-c2ccccc2)cccc1-c1nc2c(C)cc(CNCCO)cc2s1
InChIInChI=1S/C24H24N2OS/c1-16-13-18(15-25-11-12-27)14-22-23(16)26-24(28-22)21-10-6-9-20(17(21)2)19-7-4-3-5-8-19/h3-10,13-14,25,27H,11-12,15H2,1-2H3
InChIKeyVFOMDPPPRGYNHX-UHFFFAOYSA-N
XLogP5.33
TPSA45.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.54
LogP ≤ 55.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 2-[[4-methyl-2-(2-methyl-3-phenylphenyl)-1,3-benzothiazol-6-yl]methylamino]ethanol?
The IUPAC name of 2-[[4-methyl-2-(2-methyl-3-phenylphenyl)-1,3-benzothiazol-6-yl]methylamino]ethanol (CID 129137930) is 2-[[4-methyl-2-(2-methyl-3-phenylphenyl)-1,3-benzothiazol-6-yl]methylamino]ethanol.
What is the SMILES notation for 2-[[4-methyl-2-(2-methyl-3-phenylphenyl)-1,3-benzothiazol-6-yl]methylamino]ethanol?
The canonical SMILES for 2-[[4-methyl-2-(2-methyl-3-phenylphenyl)-1,3-benzothiazol-6-yl]methylamino]ethanol is Cc1c(-c2ccccc2)cccc1-c1nc2c(C)cc(CNCCO)cc2s1.
What is the InChIKey of 2-[[4-methyl-2-(2-methyl-3-phenylphenyl)-1,3-benzothiazol-6-yl]methylamino]ethanol?
The InChIKey is VFOMDPPPRGYNHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N2OS/c1-16-13-18(15-25-11-12-27)14-22-23(16)26-24(28-22)21-10-6-9-20(17(21)2)19-7-4-3-5-8-19/h3-10,13-14,25,27H,11-12,15H2,1-2H3.
What are the key properties of 2-[[4-methyl-2-(2-methyl-3-phenylphenyl)-1,3-benzothiazol-6-yl]methylamino]ethanol?
2-[[4-methyl-2-(2-methyl-3-phenylphenyl)-1,3-benzothiazol-6-yl]methylamino]ethanol has a molecular weight of 388.54 g/mol, XLogP of 5.33, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-methyl-2-(2-methyl-3-phenylphenyl)-1,3-benzothiazol-6-yl]methylamino]ethanol is sourced from PubChem (CID 129137930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).