2-[(4,5-dimethyl-1,3-thiazol-2-yl)sulfanyl]-1-(1,2,3,4-tetrahydroquinolin-2-yl)ethanone

C16H18N2OS2 — CID 91403839

IUPAC2-[(4,5-dimethyl-1,3-thiazol-2-yl)sulfanyl]-1-(1,2,3,4-tetrahydroquinolin-2-yl)ethanone
SMILESCc1nc(SCC(=O)C2CCc3ccccc3N2)sc1C
InChIInChI=1S/C16H18N2OS2/c1-10-11(2)21-16(17-10)20-9-15(19)14-8-7-12-5-3-4-6-13(12)18-14/h3-6,14,18H,7-9H2,1-2H3
InChIKeyCKSLLJVJHZGCCF-UHFFFAOYSA-N
MW318.47 g/mol
LogP3.85
Rot. Bonds4

About 2-[(4,5-dimethyl-1,3-thiazol-2-yl)sulfanyl]-1-(1,2,3,4-tetrahydroquinolin-2-yl)ethanone

2-[(4,5-dimethyl-1,3-thiazol-2-yl)sulfanyl]-1-(1,2,3,4-tetrahydroquinolin-2-yl)ethanone (PubChem CID 91403839) has the molecular formula C16H18N2OS2 and a molecular weight of 318.47 g/mol. Its IUPAC name is 2-[(4,5-dimethyl-1,3-thiazol-2-yl)sulfanyl]-1-(1,2,3,4-tetrahydroquinolin-2-yl)ethanone.

Molecular Properties

Compound Name2-[(4,5-dimethyl-1,3-thiazol-2-yl)sulfanyl]-1-(1,2,3,4-tetrahydroquinolin-2-yl)ethanone
PubChem CID91403839
Molecular FormulaC16H18N2OS2
Molecular Weight318.47 g/mol
Exact Mass318.09
IUPAC Name2-[(4,5-dimethyl-1,3-thiazol-2-yl)sulfanyl]-1-(1,2,3,4-tetrahydroquinolin-2-yl)ethanone
SMILESCc1nc(SCC(=O)C2CCc3ccccc3N2)sc1C
InChIInChI=1S/C16H18N2OS2/c1-10-11(2)21-16(17-10)20-9-15(19)14-8-7-12-5-3-4-6-13(12)18-14/h3-6,14,18H,7-9H2,1-2H3
InChIKeyCKSLLJVJHZGCCF-UHFFFAOYSA-N
XLogP3.85
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.47
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[(4,5-dimethyl-1,3-thiazol-2-yl)sulfanyl]-1-(1,2,3,4-tetrahydroquinolin-2-yl)ethanone 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-[(4,5-dimethyl-1,3-thiazol-2-yl)sulfanyl]-1-(1,2,3,4-tetrahydroquinolin-2-yl)ethanone?
The IUPAC name of 2-[(4,5-dimethyl-1,3-thiazol-2-yl)sulfanyl]-1-(1,2,3,4-tetrahydroquinolin-2-yl)ethanone (CID 91403839) is 2-[(4,5-dimethyl-1,3-thiazol-2-yl)sulfanyl]-1-(1,2,3,4-tetrahydroquinolin-2-yl)ethanone.
What is the SMILES notation for 2-[(4,5-dimethyl-1,3-thiazol-2-yl)sulfanyl]-1-(1,2,3,4-tetrahydroquinolin-2-yl)ethanone?
The canonical SMILES for 2-[(4,5-dimethyl-1,3-thiazol-2-yl)sulfanyl]-1-(1,2,3,4-tetrahydroquinolin-2-yl)ethanone is Cc1nc(SCC(=O)C2CCc3ccccc3N2)sc1C.
What is the InChIKey of 2-[(4,5-dimethyl-1,3-thiazol-2-yl)sulfanyl]-1-(1,2,3,4-tetrahydroquinolin-2-yl)ethanone?
The InChIKey is CKSLLJVJHZGCCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2OS2/c1-10-11(2)21-16(17-10)20-9-15(19)14-8-7-12-5-3-4-6-13(12)18-14/h3-6,14,18H,7-9H2,1-2H3.
What are the key properties of 2-[(4,5-dimethyl-1,3-thiazol-2-yl)sulfanyl]-1-(1,2,3,4-tetrahydroquinolin-2-yl)ethanone?
2-[(4,5-dimethyl-1,3-thiazol-2-yl)sulfanyl]-1-(1,2,3,4-tetrahydroquinolin-2-yl)ethanone has a molecular weight of 318.47 g/mol, XLogP of 3.85, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,5-dimethyl-1,3-thiazol-2-yl)sulfanyl]-1-(1,2,3,4-tetrahydroquinolin-2-yl)ethanone is sourced from PubChem (CID 91403839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).