2-(3,7-dimethylquinolin-2-yl)sulfanyl-1,3-benzothiazole

C18H14N2S2 — CID 2313642

IUPAC2-(3,7-dimethylquinolin-2-yl)sulfanyl-1,3-benzothiazole
SMILESCc1ccc2cc(C)c(Sc3nc4ccccc4s3)nc2c1
InChIInChI=1S/C18H14N2S2/c1-11-7-8-13-10-12(2)17(19-15(13)9-11)22-18-20-14-5-3-4-6-16(14)21-18/h3-10H,1-2H3
InChIKeyWMONGIRPAOQENP-UHFFFAOYSA-N
MW322.46 g/mol
LogP5.61
Rot. Bonds2

About 2-(3,7-dimethylquinolin-2-yl)sulfanyl-1,3-benzothiazole

2-(3,7-dimethylquinolin-2-yl)sulfanyl-1,3-benzothiazole (PubChem CID 2313642) has the molecular formula C18H14N2S2 and a molecular weight of 322.46 g/mol. Its IUPAC name is 2-(3,7-dimethylquinolin-2-yl)sulfanyl-1,3-benzothiazole.

Molecular Properties

Compound Name2-(3,7-dimethylquinolin-2-yl)sulfanyl-1,3-benzothiazole
PubChem CID2313642
Molecular FormulaC18H14N2S2
Molecular Weight322.46 g/mol
Exact Mass322.06
IUPAC Name2-(3,7-dimethylquinolin-2-yl)sulfanyl-1,3-benzothiazole
SMILESCc1ccc2cc(C)c(Sc3nc4ccccc4s3)nc2c1
InChIInChI=1S/C18H14N2S2/c1-11-7-8-13-10-12(2)17(19-15(13)9-11)22-18-20-14-5-3-4-6-16(14)21-18/h3-10H,1-2H3
InChIKeyWMONGIRPAOQENP-UHFFFAOYSA-N
XLogP5.61
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.46
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-methyl-2-(trifluoromethyl)phenyl]sulfanyl-1,3-benzothiazole
CID 58990212
2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1,3-benzothiazole
CID 21234014
2-(1,3-benzothiazol-2-ylsulfanyl)-4,6-dimethylpyridine-3-carboxylic acid
CID 60678696
2-[(3,5,6-trifluoro-2-pyridinyl)sulfanyl]-1,3-benzothiazole
CID 114072770
2-(6-methylpyrimidin-4-yl)sulfanyl-1,3-benzothiazole
CID 78843311
2-[(5-bromo-4-methyl-2-pyridinyl)sulfanyl]-1,3-benzothiazole
CID 114870822
5-methyl-2-methylsulfanyl-1,3-benzothiazole
CID 10655478
2-(1,3-benzothiazol-2-ylsulfanyl)-1-(2,4-dimethylphenyl)ethanamine
CID 64615749
4-(1,3-benzothiazol-2-ylsulfanyl)-3-methylbenzaldehyde
CID 55238001
ethane;2-methylsulfanyl-1,3-benzothiazole
CID 143023766
2-(2,5-dimethylphenyl)-1,3-benzothiazole
CID 14365937
2-(2-chloroquinazolin-4-yl)sulfanyl-1,3-benzothiazole
CID 22693192

Frequently Asked Questions

What is the IUPAC name of 2-(3,7-dimethylquinolin-2-yl)sulfanyl-1,3-benzothiazole?
The IUPAC name of 2-(3,7-dimethylquinolin-2-yl)sulfanyl-1,3-benzothiazole (CID 2313642) is 2-(3,7-dimethylquinolin-2-yl)sulfanyl-1,3-benzothiazole.
What is the SMILES notation for 2-(3,7-dimethylquinolin-2-yl)sulfanyl-1,3-benzothiazole?
The canonical SMILES for 2-(3,7-dimethylquinolin-2-yl)sulfanyl-1,3-benzothiazole is Cc1ccc2cc(C)c(Sc3nc4ccccc4s3)nc2c1.
What is the InChIKey of 2-(3,7-dimethylquinolin-2-yl)sulfanyl-1,3-benzothiazole?
The InChIKey is WMONGIRPAOQENP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N2S2/c1-11-7-8-13-10-12(2)17(19-15(13)9-11)22-18-20-14-5-3-4-6-16(14)21-18/h3-10H,1-2H3.
What are the key properties of 2-(3,7-dimethylquinolin-2-yl)sulfanyl-1,3-benzothiazole?
2-(3,7-dimethylquinolin-2-yl)sulfanyl-1,3-benzothiazole has a molecular weight of 322.46 g/mol, XLogP of 5.61, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,7-dimethylquinolin-2-yl)sulfanyl-1,3-benzothiazole is sourced from PubChem (CID 2313642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).