ethyl (4R,5R)-3-butyl-2-(4-chlorophenyl)imino-4-methyl-1,3-thiazolidine-5-carboxylate

C17H23ClN2O2S — CID 138974626

IUPACethyl (4R,5R)-3-butyl-2-(4-chlorophenyl)imino-4-methyl-1,3-thiazolidine-5-carboxylate
SMILESCCCCN1/C(=N/c2ccc(Cl)cc2)S[C@@H](C(=O)OCC)[C@H]1C
InChIInChI=1S/C17H23ClN2O2S/c1-4-6-11-20-12(3)15(16(21)22-5-2)23-17(20)19-14-9-7-13(18)8-10-14/h7-10,12,15H,4-6,11H2,1-3H3/b19-17-/t12-,15-/m1/s1
InChIKeyUVIJSUYYJGTVBM-ZGLRAZNNSA-N
MW354.90 g/mol
LogP4.50
Rot. Bonds6

About ethyl (4R,5R)-3-butyl-2-(4-chlorophenyl)imino-4-methyl-1,3-thiazolidine-5-carboxylate

ethyl (4R,5R)-3-butyl-2-(4-chlorophenyl)imino-4-methyl-1,3-thiazolidine-5-carboxylate (PubChem CID 138974626) has the molecular formula C17H23ClN2O2S and a molecular weight of 354.90 g/mol. Its IUPAC name is ethyl (4R,5R)-3-butyl-2-(4-chlorophenyl)imino-4-methyl-1,3-thiazolidine-5-carboxylate.

Molecular Properties

Compound Nameethyl (4R,5R)-3-butyl-2-(4-chlorophenyl)imino-4-methyl-1,3-thiazolidine-5-carboxylate
PubChem CID138974626
Molecular FormulaC17H23ClN2O2S
Molecular Weight354.90 g/mol
Exact Mass354.12
IUPAC Nameethyl (4R,5R)-3-butyl-2-(4-chlorophenyl)imino-4-methyl-1,3-thiazolidine-5-carboxylate
SMILESCCCCN1/C(=N/c2ccc(Cl)cc2)S[C@@H](C(=O)OCC)[C@H]1C
InChIInChI=1S/C17H23ClN2O2S/c1-4-6-11-20-12(3)15(16(21)22-5-2)23-17(20)19-14-9-7-13(18)8-10-14/h7-10,12,15H,4-6,11H2,1-3H3/b19-17-/t12-,15-/m1/s1
InChIKeyUVIJSUYYJGTVBM-ZGLRAZNNSA-N
XLogP4.50
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.90
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

(E)-methyl 2-((Z)-2-((4-chlorophenyl)imino)-3-ethylthiazolidin-4-ylidene)acetate
CID 1528683
Ethyl 2-((4-chlorophenyl)imino)-4-methyl-2,5-dihydro-1,3-thiazole-5-carboxylate
CID 365853
(Z)-methyl 2-(2-((4-chlorophenyl)imino)-3-ethyl-2
CID 1528687
Ethyl 2-[2-(4-chloroanilino)-4,5-dihydro-1,3-thiazol-4-yl]acetate
CID 155815144
2-[2-(4-Chlorophenyl)imino-3-propyl-1,3-thiazol-4-yl]propanoic acid
CID 21440015
2-[2-(4-Chlorophenyl)imino-4-methyl-3-propyl-1,3-thiazol-5-yl]propanoic acid
CID 21440038
[1-[N-(4-chlorophenyl)-C-methylsulfanylcarbonimidoyl]piperidin-4-yl] acetate
CID 58974007
ethyl 1-[N-(4-chlorophenyl)-C-methylsulfanylcarbonimidoyl]-4-methylpiperidine-4-carboxylate
CID 59347494
ethyl 1-[N-(4-chlorophenyl)-C-methylsulfanylcarbonimidoyl]piperidine-4-carboxylate
CID 59347508
2-[2-(3,5-Dichlorophenyl)imino-3,5-dimethyl-1,3-thiazolidin-4-yl]acetic acid
CID 70635786
Ethyl 2-(3-methyl-2-phenylimino-1,3-thiazolidin-4-yl)propanoate
CID 70635873
2-[2-(4-Chlorophenyl)imino-3,5-dimethyl-1,3-thiazolidin-4-yl]butanoic acid
CID 70635967

Frequently Asked Questions

What is the IUPAC name of ethyl (4R,5R)-3-butyl-2-(4-chlorophenyl)imino-4-methyl-1,3-thiazolidine-5-carboxylate?
The IUPAC name of ethyl (4R,5R)-3-butyl-2-(4-chlorophenyl)imino-4-methyl-1,3-thiazolidine-5-carboxylate (CID 138974626) is ethyl (4R,5R)-3-butyl-2-(4-chlorophenyl)imino-4-methyl-1,3-thiazolidine-5-carboxylate.
What is the SMILES notation for ethyl (4R,5R)-3-butyl-2-(4-chlorophenyl)imino-4-methyl-1,3-thiazolidine-5-carboxylate?
The canonical SMILES for ethyl (4R,5R)-3-butyl-2-(4-chlorophenyl)imino-4-methyl-1,3-thiazolidine-5-carboxylate is CCCCN1/C(=N/c2ccc(Cl)cc2)S[C@@H](C(=O)OCC)[C@H]1C.
What is the InChIKey of ethyl (4R,5R)-3-butyl-2-(4-chlorophenyl)imino-4-methyl-1,3-thiazolidine-5-carboxylate?
The InChIKey is UVIJSUYYJGTVBM-ZGLRAZNNSA-N. The full InChI is InChI=1S/C17H23ClN2O2S/c1-4-6-11-20-12(3)15(16(21)22-5-2)23-17(20)19-14-9-7-13(18)8-10-14/h7-10,12,15H,4-6,11H2,1-3H3/b19-17-/t12-,15-/m1/s1.
What are the key properties of ethyl (4R,5R)-3-butyl-2-(4-chlorophenyl)imino-4-methyl-1,3-thiazolidine-5-carboxylate?
ethyl (4R,5R)-3-butyl-2-(4-chlorophenyl)imino-4-methyl-1,3-thiazolidine-5-carboxylate has a molecular weight of 354.90 g/mol, XLogP of 4.50, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4R,5R)-3-butyl-2-(4-chlorophenyl)imino-4-methyl-1,3-thiazolidine-5-carboxylate is sourced from PubChem (CID 138974626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).