1-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)-2-[2-(2-ethoxyphenyl)-1,3-thiazol-4-yl]ethanone

C22H21ClN2O2S — CID 39138168

IUPAC1-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)-2-[2-(2-ethoxyphenyl)-1,3-thiazol-4-yl]ethanone
SMILESCCOc1ccccc1-c1nc(CC(=O)N2CCCc3cc(Cl)ccc32)cs1
InChIInChI=1S/C22H21ClN2O2S/c1-2-27-20-8-4-3-7-18(20)22-24-17(14-28-22)13-21(26)25-11-5-6-15-12-16(23)9-10-19(15)25/h3-4,7-10,12,14H,2,5-6,11,13H2,1H3
InChIKeyUNKRVLQFJDVEEV-UHFFFAOYSA-N
MW412.94 g/mol
LogP5.38
Rot. Bonds5

About 1-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)-2-[2-(2-ethoxyphenyl)-1,3-thiazol-4-yl]ethanone

1-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)-2-[2-(2-ethoxyphenyl)-1,3-thiazol-4-yl]ethanone (PubChem CID 39138168) has the molecular formula C22H21ClN2O2S and a molecular weight of 412.94 g/mol. Its IUPAC name is 1-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)-2-[2-(2-ethoxyphenyl)-1,3-thiazol-4-yl]ethanone.

Molecular Properties

Compound Name1-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)-2-[2-(2-ethoxyphenyl)-1,3-thiazol-4-yl]ethanone
PubChem CID39138168
Molecular FormulaC22H21ClN2O2S
Molecular Weight412.94 g/mol
Exact Mass412.10
IUPAC Name1-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)-2-[2-(2-ethoxyphenyl)-1,3-thiazol-4-yl]ethanone
SMILESCCOc1ccccc1-c1nc(CC(=O)N2CCCc3cc(Cl)ccc32)cs1
InChIInChI=1S/C22H21ClN2O2S/c1-2-27-20-8-4-3-7-18(20)22-24-17(14-28-22)13-21(26)25-11-5-6-15-12-16(23)9-10-19(15)25/h3-4,7-10,12,14H,2,5-6,11,13H2,1H3
InChIKeyUNKRVLQFJDVEEV-UHFFFAOYSA-N
XLogP5.38
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.94
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)-2-[2-(2-ethoxyphenyl)-1,3-thiazol-4-yl]ethanone?
The IUPAC name of 1-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)-2-[2-(2-ethoxyphenyl)-1,3-thiazol-4-yl]ethanone (CID 39138168) is 1-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)-2-[2-(2-ethoxyphenyl)-1,3-thiazol-4-yl]ethanone.
What is the SMILES notation for 1-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)-2-[2-(2-ethoxyphenyl)-1,3-thiazol-4-yl]ethanone?
The canonical SMILES for 1-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)-2-[2-(2-ethoxyphenyl)-1,3-thiazol-4-yl]ethanone is CCOc1ccccc1-c1nc(CC(=O)N2CCCc3cc(Cl)ccc32)cs1.
What is the InChIKey of 1-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)-2-[2-(2-ethoxyphenyl)-1,3-thiazol-4-yl]ethanone?
The InChIKey is UNKRVLQFJDVEEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN2O2S/c1-2-27-20-8-4-3-7-18(20)22-24-17(14-28-22)13-21(26)25-11-5-6-15-12-16(23)9-10-19(15)25/h3-4,7-10,12,14H,2,5-6,11,13H2,1H3.
What are the key properties of 1-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)-2-[2-(2-ethoxyphenyl)-1,3-thiazol-4-yl]ethanone?
1-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)-2-[2-(2-ethoxyphenyl)-1,3-thiazol-4-yl]ethanone has a molecular weight of 412.94 g/mol, XLogP of 5.38, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)-2-[2-(2-ethoxyphenyl)-1,3-thiazol-4-yl]ethanone is sourced from PubChem (CID 39138168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).