1-(3,4-dihydro-2H-quinolin-1-yl)-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]propan-1-one

C16H18N2OS2 — CID 4589324

IUPAC1-(3,4-dihydro-2H-quinolin-1-yl)-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]propan-1-one
SMILESCc1csc(SC(C)C(=O)N2CCCc3ccccc32)n1
InChIInChI=1S/C16H18N2OS2/c1-11-10-20-16(17-11)21-12(2)15(19)18-9-5-7-13-6-3-4-8-14(13)18/h3-4,6,8,10,12H,5,7,9H2,1-2H3
InChIKeyWCOKCUJIRUFWAG-UHFFFAOYSA-N
MW318.47 g/mol
LogP3.91
Rot. Bonds3

About 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]propan-1-one

1-(3,4-dihydro-2H-quinolin-1-yl)-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]propan-1-one (PubChem CID 4589324) has the molecular formula C16H18N2OS2 and a molecular weight of 318.47 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]propan-1-one.

Molecular Properties

Compound Name1-(3,4-dihydro-2H-quinolin-1-yl)-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]propan-1-one
PubChem CID4589324
Molecular FormulaC16H18N2OS2
Molecular Weight318.47 g/mol
Exact Mass318.09
IUPAC Name1-(3,4-dihydro-2H-quinolin-1-yl)-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]propan-1-one
SMILESCc1csc(SC(C)C(=O)N2CCCc3ccccc32)n1
InChIInChI=1S/C16H18N2OS2/c1-11-10-20-16(17-11)21-12(2)15(19)18-9-5-7-13-6-3-4-8-14(13)18/h3-4,6,8,10,12H,5,7,9H2,1-2H3
InChIKeyWCOKCUJIRUFWAG-UHFFFAOYSA-N
XLogP3.91
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.47
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]propan-1-one?
The IUPAC name of 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]propan-1-one (CID 4589324) is 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]propan-1-one.
What is the SMILES notation for 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]propan-1-one?
The canonical SMILES for 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]propan-1-one is Cc1csc(SC(C)C(=O)N2CCCc3ccccc32)n1.
What is the InChIKey of 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]propan-1-one?
The InChIKey is WCOKCUJIRUFWAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2OS2/c1-11-10-20-16(17-11)21-12(2)15(19)18-9-5-7-13-6-3-4-8-14(13)18/h3-4,6,8,10,12H,5,7,9H2,1-2H3.
What are the key properties of 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]propan-1-one?
1-(3,4-dihydro-2H-quinolin-1-yl)-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]propan-1-one has a molecular weight of 318.47 g/mol, XLogP of 3.91, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]propan-1-one is sourced from PubChem (CID 4589324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).