2-(1-acetyl-3,4-dihydro-2H-quinolin-7-yl)-5-chloro-1-ethyl-1,3-thiazol-1-ium-4-carboxylate

C17H17ClN2O3S — CID 172750018

IUPAC2-(1-acetyl-3,4-dihydro-2H-quinolin-7-yl)-5-chloro-1-ethyl-1,3-thiazol-1-ium-4-carboxylate
SMILESCC[s+]1c(-c2ccc3c(c2)N(C(C)=O)CCC3)nc(C(=O)[O-])c1Cl
InChIInChI=1S/C17H17ClN2O3S/c1-3-24-15(18)14(17(22)23)19-16(24)12-7-6-11-5-4-8-20(10(2)21)13(11)9-12/h6-7,9H,3-5,8H2,1-2H3
InChIKeyKFYQRDAIZTUREM-UHFFFAOYSA-N
MW364.85 g/mol
LogP2.83
Rot. Bonds3

About 2-(1-acetyl-3,4-dihydro-2H-quinolin-7-yl)-5-chloro-1-ethyl-1,3-thiazol-1-ium-4-carboxylate

2-(1-acetyl-3,4-dihydro-2H-quinolin-7-yl)-5-chloro-1-ethyl-1,3-thiazol-1-ium-4-carboxylate (PubChem CID 172750018) has the molecular formula C17H17ClN2O3S and a molecular weight of 364.85 g/mol. Its IUPAC name is 2-(1-acetyl-3,4-dihydro-2H-quinolin-7-yl)-5-chloro-1-ethyl-1,3-thiazol-1-ium-4-carboxylate.

Molecular Properties

Compound Name2-(1-acetyl-3,4-dihydro-2H-quinolin-7-yl)-5-chloro-1-ethyl-1,3-thiazol-1-ium-4-carboxylate
PubChem CID172750018
Molecular FormulaC17H17ClN2O3S
Molecular Weight364.85 g/mol
Exact Mass364.06
IUPAC Name2-(1-acetyl-3,4-dihydro-2H-quinolin-7-yl)-5-chloro-1-ethyl-1,3-thiazol-1-ium-4-carboxylate
SMILESCC[s+]1c(-c2ccc3c(c2)N(C(C)=O)CCC3)nc(C(=O)[O-])c1Cl
InChIInChI=1S/C17H17ClN2O3S/c1-3-24-15(18)14(17(22)23)19-16(24)12-7-6-11-5-4-8-20(10(2)21)13(11)9-12/h6-7,9H,3-5,8H2,1-2H3
InChIKeyKFYQRDAIZTUREM-UHFFFAOYSA-N
XLogP2.83
TPSA73.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.85
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(1-acetyl-3,4-dihydro-2H-quinolin-7-yl)-4-methyl-1,2-oxazole-5-carboxylic acid
CID 82362336
ethane;1-(7-nitro-3,4-dihydro-2H-quinolin-1-yl)ethanone
CID 143533155
1-acetyl-2,3-dihydroindole-6-carboxylic acid
CID 82609550
1-(1-acetyl-3,4-dihydro-2H-quinolin-7-yl)-3-(methylamino)propan-1-one
CID 82341570
1-acetyl-N-[2-(methylamino)ethyl]-3,4-dihydro-2H-quinoline-7-sulfonamide
CID 119972947
tert-butyl 7-[6-methoxycarbonyl-5-(trifluoromethylsulfonyloxy)-2-pyridinyl]-3,4-dihydro-2H-quinoline-1-carboxylate
CID 59418739
1-acetyl-N-[3-(methylamino)propyl]-3,4-dihydro-2H-quinoline-7-sulfonamide
CID 119964737
1-(6-ethylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)ethanone
CID 117031946
1-(3,4-dihydro-2H-quinolin-1-yl)ethanone;ethane
CID 143423489
N-(1-acetyl-3,4-dihydro-2H-quinolin-7-yl)-2-chlorobenzamide
CID 7527150
2-[4-(1-acetyl-3,4-dihydro-2H-quinolin-6-yl)phenyl]acetic acid
CID 129145060
1-(6-hydroxy-7-methyl-3,4-dihydro-2H-quinolin-1-yl)ethanone
CID 14338804

Frequently Asked Questions

What is the IUPAC name of 2-(1-acetyl-3,4-dihydro-2H-quinolin-7-yl)-5-chloro-1-ethyl-1,3-thiazol-1-ium-4-carboxylate?
The IUPAC name of 2-(1-acetyl-3,4-dihydro-2H-quinolin-7-yl)-5-chloro-1-ethyl-1,3-thiazol-1-ium-4-carboxylate (CID 172750018) is 2-(1-acetyl-3,4-dihydro-2H-quinolin-7-yl)-5-chloro-1-ethyl-1,3-thiazol-1-ium-4-carboxylate.
What is the SMILES notation for 2-(1-acetyl-3,4-dihydro-2H-quinolin-7-yl)-5-chloro-1-ethyl-1,3-thiazol-1-ium-4-carboxylate?
The canonical SMILES for 2-(1-acetyl-3,4-dihydro-2H-quinolin-7-yl)-5-chloro-1-ethyl-1,3-thiazol-1-ium-4-carboxylate is CC[s+]1c(-c2ccc3c(c2)N(C(C)=O)CCC3)nc(C(=O)[O-])c1Cl.
What is the InChIKey of 2-(1-acetyl-3,4-dihydro-2H-quinolin-7-yl)-5-chloro-1-ethyl-1,3-thiazol-1-ium-4-carboxylate?
The InChIKey is KFYQRDAIZTUREM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN2O3S/c1-3-24-15(18)14(17(22)23)19-16(24)12-7-6-11-5-4-8-20(10(2)21)13(11)9-12/h6-7,9H,3-5,8H2,1-2H3.
What are the key properties of 2-(1-acetyl-3,4-dihydro-2H-quinolin-7-yl)-5-chloro-1-ethyl-1,3-thiazol-1-ium-4-carboxylate?
2-(1-acetyl-3,4-dihydro-2H-quinolin-7-yl)-5-chloro-1-ethyl-1,3-thiazol-1-ium-4-carboxylate has a molecular weight of 364.85 g/mol, XLogP of 2.83, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-acetyl-3,4-dihydro-2H-quinolin-7-yl)-5-chloro-1-ethyl-1,3-thiazol-1-ium-4-carboxylate is sourced from PubChem (CID 172750018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).