2-[(2S)-2-methyl-3-(4-methylphenyl)sulfanylpropyl]sulfanyl-1,3-benzothiazole

C18H19NS3 — CID 101004249

IUPAC2-[(2S)-2-methyl-3-(4-methylphenyl)sulfanylpropyl]sulfanyl-1,3-benzothiazole
SMILESCc1ccc(SC[C@H](C)CSc2nc3ccccc3s2)cc1
InChIInChI=1S/C18H19NS3/c1-13-7-9-15(10-8-13)20-11-14(2)12-21-18-19-16-5-3-4-6-17(16)22-18/h3-10,14H,11-12H2,1-2H3/t14-/m0/s1
InChIKeyRMUJIWDAKSTHEY-AWEZNQCLSA-N
MW345.56 g/mol
LogP6.13
Rot. Bonds6

About 2-[(2S)-2-methyl-3-(4-methylphenyl)sulfanylpropyl]sulfanyl-1,3-benzothiazole

2-[(2S)-2-methyl-3-(4-methylphenyl)sulfanylpropyl]sulfanyl-1,3-benzothiazole (PubChem CID 101004249) has the molecular formula C18H19NS3 and a molecular weight of 345.56 g/mol. Its IUPAC name is 2-[(2S)-2-methyl-3-(4-methylphenyl)sulfanylpropyl]sulfanyl-1,3-benzothiazole.

Molecular Properties

Compound Name2-[(2S)-2-methyl-3-(4-methylphenyl)sulfanylpropyl]sulfanyl-1,3-benzothiazole
PubChem CID101004249
Molecular FormulaC18H19NS3
Molecular Weight345.56 g/mol
Exact Mass345.07
IUPAC Name2-[(2S)-2-methyl-3-(4-methylphenyl)sulfanylpropyl]sulfanyl-1,3-benzothiazole
SMILESCc1ccc(SC[C@H](C)CSc2nc3ccccc3s2)cc1
InChIInChI=1S/C18H19NS3/c1-13-7-9-15(10-8-13)20-11-14(2)12-21-18-19-16-5-3-4-6-17(16)22-18/h3-10,14H,11-12H2,1-2H3/t14-/m0/s1
InChIKeyRMUJIWDAKSTHEY-AWEZNQCLSA-N
XLogP6.13
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.56
LogP ≤ 56.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 66009891
(2R)-1-(1,3-benzothiazol-2-ylsulfanyl)-N-methylpropan-2-amine
CID 59439351
2-(1,3-benzothiazol-2-ylsulfanyl)-1-(2,4-dimethylphenyl)ethanamine
CID 64615749
3-(1,3-benzothiazol-2-ylsulfanyl)-2-methylpropanamide
CID 70410872
2-(quinolin-2-ylmethylsulfanyl)-1,3-benzothiazole
CID 6919192
1,3-benzothiazol-2-ylsulfanylmethanethiol
CID 18616061
4-(1,3-benzothiazol-2-ylsulfanyl)but-2-ynyl 4-methylbenzoate
CID 4026532
[3-(1,3-benzothiazol-2-ylsulfanyl)-2-hydroxypropyl]azanium chloride
CID 67591781
N-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]propan-2-amine
CID 53211541
3-(1,3-benzothiazol-2-ylsulfanyl)-2-iodopropanethial
CID 54053495
1-[4-(1,3-benzothiazol-2-ylsulfanyl)phenyl]ethanol
CID 63814574
3-(1,3-benzothiazol-2-ylsulfanyl)-1,1,1-trifluoropropan-2-amine
CID 21478228

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-2-methyl-3-(4-methylphenyl)sulfanylpropyl]sulfanyl-1,3-benzothiazole?
The IUPAC name of 2-[(2S)-2-methyl-3-(4-methylphenyl)sulfanylpropyl]sulfanyl-1,3-benzothiazole (CID 101004249) is 2-[(2S)-2-methyl-3-(4-methylphenyl)sulfanylpropyl]sulfanyl-1,3-benzothiazole.
What is the SMILES notation for 2-[(2S)-2-methyl-3-(4-methylphenyl)sulfanylpropyl]sulfanyl-1,3-benzothiazole?
The canonical SMILES for 2-[(2S)-2-methyl-3-(4-methylphenyl)sulfanylpropyl]sulfanyl-1,3-benzothiazole is Cc1ccc(SC[C@H](C)CSc2nc3ccccc3s2)cc1.
What is the InChIKey of 2-[(2S)-2-methyl-3-(4-methylphenyl)sulfanylpropyl]sulfanyl-1,3-benzothiazole?
The InChIKey is RMUJIWDAKSTHEY-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H19NS3/c1-13-7-9-15(10-8-13)20-11-14(2)12-21-18-19-16-5-3-4-6-17(16)22-18/h3-10,14H,11-12H2,1-2H3/t14-/m0/s1.
What are the key properties of 2-[(2S)-2-methyl-3-(4-methylphenyl)sulfanylpropyl]sulfanyl-1,3-benzothiazole?
2-[(2S)-2-methyl-3-(4-methylphenyl)sulfanylpropyl]sulfanyl-1,3-benzothiazole has a molecular weight of 345.56 g/mol, XLogP of 6.13, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-2-methyl-3-(4-methylphenyl)sulfanylpropyl]sulfanyl-1,3-benzothiazole is sourced from PubChem (CID 101004249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).