2-[4-(chloromethyl)-1,3-thiazol-2-yl]-1-(2-methyl-3,4-dihydro-2H-quinolin-1-yl)ethanone

C16H17ClN2OS — CID 43138039

IUPAC2-[4-(chloromethyl)-1,3-thiazol-2-yl]-1-(2-methyl-3,4-dihydro-2H-quinolin-1-yl)ethanone
SMILESCC1CCc2ccccc2N1C(=O)Cc1nc(CCl)cs1
InChIInChI=1S/C16H17ClN2OS/c1-11-6-7-12-4-2-3-5-14(12)19(11)16(20)8-15-18-13(9-17)10-21-15/h2-5,10-11H,6-9H2,1H3
InChIKeySHUKZQGCBMNMDD-UHFFFAOYSA-N
MW320.85 g/mol
LogP3.79
Rot. Bonds3

About 2-[4-(chloromethyl)-1,3-thiazol-2-yl]-1-(2-methyl-3,4-dihydro-2H-quinolin-1-yl)ethanone

2-[4-(chloromethyl)-1,3-thiazol-2-yl]-1-(2-methyl-3,4-dihydro-2H-quinolin-1-yl)ethanone (PubChem CID 43138039) has the molecular formula C16H17ClN2OS and a molecular weight of 320.85 g/mol. Its IUPAC name is 2-[4-(chloromethyl)-1,3-thiazol-2-yl]-1-(2-methyl-3,4-dihydro-2H-quinolin-1-yl)ethanone.

Molecular Properties

Compound Name2-[4-(chloromethyl)-1,3-thiazol-2-yl]-1-(2-methyl-3,4-dihydro-2H-quinolin-1-yl)ethanone
PubChem CID43138039
Molecular FormulaC16H17ClN2OS
Molecular Weight320.85 g/mol
Exact Mass320.08
IUPAC Name2-[4-(chloromethyl)-1,3-thiazol-2-yl]-1-(2-methyl-3,4-dihydro-2H-quinolin-1-yl)ethanone
SMILESCC1CCc2ccccc2N1C(=O)Cc1nc(CCl)cs1
InChIInChI=1S/C16H17ClN2OS/c1-11-6-7-12-4-2-3-5-14(12)19(11)16(20)8-15-18-13(9-17)10-21-15/h2-5,10-11H,6-9H2,1H3
InChIKeySHUKZQGCBMNMDD-UHFFFAOYSA-N
XLogP3.79
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.85
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(chloromethyl)-1,3-thiazol-2-yl]-1-(2-methyl-3,4-dihydro-2H-quinolin-1-yl)ethanone?
The IUPAC name of 2-[4-(chloromethyl)-1,3-thiazol-2-yl]-1-(2-methyl-3,4-dihydro-2H-quinolin-1-yl)ethanone (CID 43138039) is 2-[4-(chloromethyl)-1,3-thiazol-2-yl]-1-(2-methyl-3,4-dihydro-2H-quinolin-1-yl)ethanone.
What is the SMILES notation for 2-[4-(chloromethyl)-1,3-thiazol-2-yl]-1-(2-methyl-3,4-dihydro-2H-quinolin-1-yl)ethanone?
The canonical SMILES for 2-[4-(chloromethyl)-1,3-thiazol-2-yl]-1-(2-methyl-3,4-dihydro-2H-quinolin-1-yl)ethanone is CC1CCc2ccccc2N1C(=O)Cc1nc(CCl)cs1.
What is the InChIKey of 2-[4-(chloromethyl)-1,3-thiazol-2-yl]-1-(2-methyl-3,4-dihydro-2H-quinolin-1-yl)ethanone?
The InChIKey is SHUKZQGCBMNMDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN2OS/c1-11-6-7-12-4-2-3-5-14(12)19(11)16(20)8-15-18-13(9-17)10-21-15/h2-5,10-11H,6-9H2,1H3.
What are the key properties of 2-[4-(chloromethyl)-1,3-thiazol-2-yl]-1-(2-methyl-3,4-dihydro-2H-quinolin-1-yl)ethanone?
2-[4-(chloromethyl)-1,3-thiazol-2-yl]-1-(2-methyl-3,4-dihydro-2H-quinolin-1-yl)ethanone has a molecular weight of 320.85 g/mol, XLogP of 3.79, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(chloromethyl)-1,3-thiazol-2-yl]-1-(2-methyl-3,4-dihydro-2H-quinolin-1-yl)ethanone is sourced from PubChem (CID 43138039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).