2-(4,7-dimethylquinolin-2-yl)sulfanyl-1,3-benzothiazole

C18H14N2S2 — CID 8002830

IUPAC2-(4,7-dimethylquinolin-2-yl)sulfanyl-1,3-benzothiazole
SMILESCc1ccc2c(C)cc(Sc3nc4ccccc4s3)nc2c1
InChIInChI=1S/C18H14N2S2/c1-11-7-8-13-12(2)10-17(19-15(13)9-11)22-18-20-14-5-3-4-6-16(14)21-18/h3-10H,1-2H3
InChIKeySEJHONQGUNIHTE-UHFFFAOYSA-N
MW322.46 g/mol
LogP5.61
Rot. Bonds2

About 2-(4,7-dimethylquinolin-2-yl)sulfanyl-1,3-benzothiazole

2-(4,7-dimethylquinolin-2-yl)sulfanyl-1,3-benzothiazole (PubChem CID 8002830) has the molecular formula C18H14N2S2 and a molecular weight of 322.46 g/mol. Its IUPAC name is 2-(4,7-dimethylquinolin-2-yl)sulfanyl-1,3-benzothiazole.

Molecular Properties

Compound Name2-(4,7-dimethylquinolin-2-yl)sulfanyl-1,3-benzothiazole
PubChem CID8002830
Molecular FormulaC18H14N2S2
Molecular Weight322.46 g/mol
Exact Mass322.06
IUPAC Name2-(4,7-dimethylquinolin-2-yl)sulfanyl-1,3-benzothiazole
SMILESCc1ccc2c(C)cc(Sc3nc4ccccc4s3)nc2c1
InChIInChI=1S/C18H14N2S2/c1-11-7-8-13-12(2)10-17(19-15(13)9-11)22-18-20-14-5-3-4-6-16(14)21-18/h3-10H,1-2H3
InChIKeySEJHONQGUNIHTE-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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Frequently Asked Questions

What is the IUPAC name of 2-(4,7-dimethylquinolin-2-yl)sulfanyl-1,3-benzothiazole?
The IUPAC name of 2-(4,7-dimethylquinolin-2-yl)sulfanyl-1,3-benzothiazole (CID 8002830) is 2-(4,7-dimethylquinolin-2-yl)sulfanyl-1,3-benzothiazole.
What is the SMILES notation for 2-(4,7-dimethylquinolin-2-yl)sulfanyl-1,3-benzothiazole?
The canonical SMILES for 2-(4,7-dimethylquinolin-2-yl)sulfanyl-1,3-benzothiazole is Cc1ccc2c(C)cc(Sc3nc4ccccc4s3)nc2c1.
What is the InChIKey of 2-(4,7-dimethylquinolin-2-yl)sulfanyl-1,3-benzothiazole?
The InChIKey is SEJHONQGUNIHTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N2S2/c1-11-7-8-13-12(2)10-17(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-(4,7-dimethylquinolin-2-yl)sulfanyl-1,3-benzothiazole?
2-(4,7-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-(4,7-dimethylquinolin-2-yl)sulfanyl-1,3-benzothiazole is sourced from PubChem (CID 8002830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).