1-[3-ethyl-4-methyl-2-(4-pyrrolidin-1-ylphenyl)imino-1,3-thiazol-5-yl]ethanone;hydrochloride

C18H24ClN3OS — CID 68833067

IUPAC1-[3-ethyl-4-methyl-2-(4-pyrrolidin-1-ylphenyl)imino-1,3-thiazol-5-yl]ethanone;hydrochloride
SMILESCCn1c(C)c(C(C)=O)s/c1=N/c1ccc(N2CCCC2)cc1.Cl
InChIInChI=1S/C18H23N3OS.ClH/c1-4-21-13(2)17(14(3)22)23-18(21)19-15-7-9-16(10-8-15)20-11-5-6-12-20;/h7-10H,4-6,11-12H2,1-3H3;1H/b19-18+;
InChIKeyTUYYTDJDCQXOSL-LTRPLHCISA-N
MW365.93 g/mol
LogP4.33
Rot. Bonds4

About 1-[3-ethyl-4-methyl-2-(4-pyrrolidin-1-ylphenyl)imino-1,3-thiazol-5-yl]ethanone;hydrochloride

1-[3-ethyl-4-methyl-2-(4-pyrrolidin-1-ylphenyl)imino-1,3-thiazol-5-yl]ethanone;hydrochloride (PubChem CID 68833067) has the molecular formula C18H24ClN3OS and a molecular weight of 365.93 g/mol. Its IUPAC name is 1-[3-ethyl-4-methyl-2-(4-pyrrolidin-1-ylphenyl)imino-1,3-thiazol-5-yl]ethanone;hydrochloride.

Molecular Properties

Compound Name1-[3-ethyl-4-methyl-2-(4-pyrrolidin-1-ylphenyl)imino-1,3-thiazol-5-yl]ethanone;hydrochloride
PubChem CID68833067
Molecular FormulaC18H24ClN3OS
Molecular Weight365.93 g/mol
Exact Mass365.13
IUPAC Name1-[3-ethyl-4-methyl-2-(4-pyrrolidin-1-ylphenyl)imino-1,3-thiazol-5-yl]ethanone;hydrochloride
SMILESCCn1c(C)c(C(C)=O)s/c1=N/c1ccc(N2CCCC2)cc1.Cl
InChIInChI=1S/C18H23N3OS.ClH/c1-4-21-13(2)17(14(3)22)23-18(21)19-15-7-9-16(10-8-15)20-11-5-6-12-20;/h7-10H,4-6,11-12H2,1-3H3;1H/b19-18+;
InChIKeyTUYYTDJDCQXOSL-LTRPLHCISA-N
XLogP4.33
TPSA37.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.93
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'thiaz_ene_A(128)', 'substructure': 'N/A'}

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Related Compounds

1-[3-ethyl-4-methyl-2-[4-(4-methylpiperazin-1-yl)phenyl]imino-1,3-thiazol-5-yl]ethanone;1-[3-ethyl-4-methyl-2-[4-(pyrrolidine-1-carbonyl)phenyl]imino-1,3-thiazol-5-yl]ethanone
CID 68862664
1-[3-ethyl-4-methyl-2-[4-(trifluoromethyl)phenyl]imino-1,3-thiazol-5-yl]ethanone;hydrochloride
CID 68835223
1-[3-ethyl-2-(4-imidazol-1-ylphenyl)imino-4-methyl-1,3-thiazol-5-yl]ethanone
CID 25269789
1-[4-[(5-acetyl-3-ethyl-4-methyl-1,3-thiazol-2-ylidene)amino]phenyl]-N,N-dimethylmethanesulfonamide
CID 25270457
1-[3-(2-hydroxyethyl)-4-methyl-2-(4-methylphenyl)imino-1,3-thiazol-5-yl]ethanone
CID 16955784
1-[3-(2-hydroxyethyl)-2-(4-methoxyphenyl)imino-4-methyl-1,3-thiazol-5-yl]ethanone
CID 16955781
1-[2-(4-methoxyphenyl)imino-4-methyl-3-(3-morpholin-4-ylpropyl)-1,3-thiazol-5-yl]ethanone
CID 7422610
1-[2-(4-ethoxyphenyl)imino-4-methyl-3-(2,2,2-trifluoroethyl)-1,3-thiazol-5-yl]ethanone
CID 24952217
1-[2-(4-ethylphenyl)imino-4-methyl-3-(2-phenylethyl)-1,3-thiazol-5-yl]ethanone
CID 138392880
1-[4-[(5-acetyl-3-cyclopropyl-4-methyl-1,3-thiazol-2-ylidene)amino]phenyl]pyrrolidin-2-one
CID 25269442
1-[2-(4-chlorophenyl)imino-4-methyl-3-(2-phenylethyl)-1,3-thiazol-5-yl]ethanone
CID 138392977
1-[3-(2-hydroxyethyl)-4-methyl-2-[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]imino-1,3-thiazol-5-yl]ethanone
CID 25271472

Frequently Asked Questions

What is the IUPAC name of 1-[3-ethyl-4-methyl-2-(4-pyrrolidin-1-ylphenyl)imino-1,3-thiazol-5-yl]ethanone;hydrochloride?
The IUPAC name of 1-[3-ethyl-4-methyl-2-(4-pyrrolidin-1-ylphenyl)imino-1,3-thiazol-5-yl]ethanone;hydrochloride (CID 68833067) is 1-[3-ethyl-4-methyl-2-(4-pyrrolidin-1-ylphenyl)imino-1,3-thiazol-5-yl]ethanone;hydrochloride.
What is the SMILES notation for 1-[3-ethyl-4-methyl-2-(4-pyrrolidin-1-ylphenyl)imino-1,3-thiazol-5-yl]ethanone;hydrochloride?
The canonical SMILES for 1-[3-ethyl-4-methyl-2-(4-pyrrolidin-1-ylphenyl)imino-1,3-thiazol-5-yl]ethanone;hydrochloride is CCn1c(C)c(C(C)=O)s/c1=N/c1ccc(N2CCCC2)cc1.Cl.
What is the InChIKey of 1-[3-ethyl-4-methyl-2-(4-pyrrolidin-1-ylphenyl)imino-1,3-thiazol-5-yl]ethanone;hydrochloride?
The InChIKey is TUYYTDJDCQXOSL-LTRPLHCISA-N. The full InChI is InChI=1S/C18H23N3OS.ClH/c1-4-21-13(2)17(14(3)22)23-18(21)19-15-7-9-16(10-8-15)20-11-5-6-12-20;/h7-10H,4-6,11-12H2,1-3H3;1H/b19-18+;.
What are the key properties of 1-[3-ethyl-4-methyl-2-(4-pyrrolidin-1-ylphenyl)imino-1,3-thiazol-5-yl]ethanone;hydrochloride?
1-[3-ethyl-4-methyl-2-(4-pyrrolidin-1-ylphenyl)imino-1,3-thiazol-5-yl]ethanone;hydrochloride has a molecular weight of 365.93 g/mol, XLogP of 4.33, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-ethyl-4-methyl-2-(4-pyrrolidin-1-ylphenyl)imino-1,3-thiazol-5-yl]ethanone;hydrochloride is sourced from PubChem (CID 68833067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).