2-[[2-methyl-3-(2-methylpropoxy)phenyl]methylsulfanyl]-1,3-benzothiazole

C19H21NOS2 — CID 11121462

IUPAC2-[[2-methyl-3-(2-methylpropoxy)phenyl]methylsulfanyl]-1,3-benzothiazole
SMILESCc1c(CSc2nc3ccccc3s2)cccc1OCC(C)C
InChIInChI=1S/C19H21NOS2/c1-13(2)11-21-17-9-6-7-15(14(17)3)12-22-19-20-16-8-4-5-10-18(16)23-19/h4-10,13H,11-12H2,1-3H3
InChIKeyWPNGBGRQGTXZJJ-UHFFFAOYSA-N
MW343.52 g/mol
LogP5.93
Rot. Bonds6

About 2-[[2-methyl-3-(2-methylpropoxy)phenyl]methylsulfanyl]-1,3-benzothiazole

2-[[2-methyl-3-(2-methylpropoxy)phenyl]methylsulfanyl]-1,3-benzothiazole (PubChem CID 11121462) has the molecular formula C19H21NOS2 and a molecular weight of 343.52 g/mol. Its IUPAC name is 2-[[2-methyl-3-(2-methylpropoxy)phenyl]methylsulfanyl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[[2-methyl-3-(2-methylpropoxy)phenyl]methylsulfanyl]-1,3-benzothiazole
PubChem CID11121462
Molecular FormulaC19H21NOS2
Molecular Weight343.52 g/mol
Exact Mass343.11
IUPAC Name2-[[2-methyl-3-(2-methylpropoxy)phenyl]methylsulfanyl]-1,3-benzothiazole
SMILESCc1c(CSc2nc3ccccc3s2)cccc1OCC(C)C
InChIInChI=1S/C19H21NOS2/c1-13(2)11-21-17-9-6-7-15(14(17)3)12-22-19-20-16-8-4-5-10-18(16)23-19/h4-10,13H,11-12H2,1-3H3
InChIKeyWPNGBGRQGTXZJJ-UHFFFAOYSA-N
XLogP5.93
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.52
LogP ≤ 55.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-[[2-methyl-3-(2-methylpropoxy)phenyl]methylsulfanyl]-1,3-benzothiazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[2-methyl-3-(2-methylpropoxy)phenyl]methylsulfanyl]-1,3-benzothiazole?
The IUPAC name of 2-[[2-methyl-3-(2-methylpropoxy)phenyl]methylsulfanyl]-1,3-benzothiazole (CID 11121462) is 2-[[2-methyl-3-(2-methylpropoxy)phenyl]methylsulfanyl]-1,3-benzothiazole.
What is the SMILES notation for 2-[[2-methyl-3-(2-methylpropoxy)phenyl]methylsulfanyl]-1,3-benzothiazole?
The canonical SMILES for 2-[[2-methyl-3-(2-methylpropoxy)phenyl]methylsulfanyl]-1,3-benzothiazole is Cc1c(CSc2nc3ccccc3s2)cccc1OCC(C)C.
What is the InChIKey of 2-[[2-methyl-3-(2-methylpropoxy)phenyl]methylsulfanyl]-1,3-benzothiazole?
The InChIKey is WPNGBGRQGTXZJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NOS2/c1-13(2)11-21-17-9-6-7-15(14(17)3)12-22-19-20-16-8-4-5-10-18(16)23-19/h4-10,13H,11-12H2,1-3H3.
What are the key properties of 2-[[2-methyl-3-(2-methylpropoxy)phenyl]methylsulfanyl]-1,3-benzothiazole?
2-[[2-methyl-3-(2-methylpropoxy)phenyl]methylsulfanyl]-1,3-benzothiazole has a molecular weight of 343.52 g/mol, XLogP of 5.93, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-methyl-3-(2-methylpropoxy)phenyl]methylsulfanyl]-1,3-benzothiazole is sourced from PubChem (CID 11121462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).