ethyl 2-[1-(4-chlorophenyl)sulfonylpiperidine-3-carbonyl]imino-3,4-dimethyl-1,3-thiazole-5-carboxylate

C20H24ClN3O5S2 — CID 16861913

IUPACethyl 2-[1-(4-chlorophenyl)sulfonylpiperidine-3-carbonyl]imino-3,4-dimethyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1s/c(=N/C(=O)C2CCCN(S(=O)(=O)c3ccc(Cl)cc3)C2)n(C)c1C
InChIInChI=1S/C20H24ClN3O5S2/c1-4-29-19(26)17-13(2)23(3)20(30-17)22-18(25)14-6-5-11-24(12-14)31(27,28)16-9-7-15(21)8-10-16/h7-10,14H,4-6,11-12H2,1-3H3/b22-20+
InChIKeyIZHVQRXSVBEMDV-LSDHQDQOSA-N
MW486.02 g/mol
LogP2.75
Rot. Bonds5

About ethyl 2-[1-(4-chlorophenyl)sulfonylpiperidine-3-carbonyl]imino-3,4-dimethyl-1,3-thiazole-5-carboxylate

ethyl 2-[1-(4-chlorophenyl)sulfonylpiperidine-3-carbonyl]imino-3,4-dimethyl-1,3-thiazole-5-carboxylate (PubChem CID 16861913) has the molecular formula C20H24ClN3O5S2 and a molecular weight of 486.02 g/mol. Its IUPAC name is ethyl 2-[1-(4-chlorophenyl)sulfonylpiperidine-3-carbonyl]imino-3,4-dimethyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[1-(4-chlorophenyl)sulfonylpiperidine-3-carbonyl]imino-3,4-dimethyl-1,3-thiazole-5-carboxylate
PubChem CID16861913
Molecular FormulaC20H24ClN3O5S2
Molecular Weight486.02 g/mol
Exact Mass485.08
IUPAC Nameethyl 2-[1-(4-chlorophenyl)sulfonylpiperidine-3-carbonyl]imino-3,4-dimethyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1s/c(=N/C(=O)C2CCCN(S(=O)(=O)c3ccc(Cl)cc3)C2)n(C)c1C
InChIInChI=1S/C20H24ClN3O5S2/c1-4-29-19(26)17-13(2)23(3)20(30-17)22-18(25)14-6-5-11-24(12-14)31(27,28)16-9-7-15(21)8-10-16/h7-10,14H,4-6,11-12H2,1-3H3/b22-20+
InChIKeyIZHVQRXSVBEMDV-LSDHQDQOSA-N
XLogP2.75
TPSA98.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.02
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl 2-[1-(4-chlorophenyl)sulfonylpiperidine-3-carbonyl]imino-3,4-dimethyl-1,3-thiazole-5-carboxylate with MolForge

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Related Compounds

1-(4-chlorophenyl)sulfonyl-N-(6-ethoxy-3-methyl-1,3-benzothiazol-2-ylidene)piperidine-3-carboxamide
CID 16861910
1-(4-chlorophenyl)sulfonyl-N-(3,4,5-trimethyl-1,3-benzothiazol-2-ylidene)piperidine-3-carboxamide
CID 16861967
ethyl 2-[2-[1-(4-chlorophenyl)sulfonylpiperidine-3-carbonyl]imino-4-fluoro-1,3-benzothiazol-3-yl]acetate
CID 16862160
ethyl 5-[[1-(4-chlorophenyl)sulfonylpiperidine-3-carbonyl]amino]-4-cyano-3-methylthiophene-2-carboxylate
CID 16861777
ethyl 2-[[(3S)-1-(4-chlorophenyl)sulfonylpiperidine-3-carbonyl]amino]benzoate
CID 38074517
ethyl 2-[[(3R)-1-(4-chlorophenyl)sulfonylpiperidine-3-carbonyl]amino]benzoate
CID 38074512
N-[6-chloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 16863165
1-(4-chlorophenyl)sulfonyl-N-(3-methyl-6-nitro-1,3-benzothiazol-2-ylidene)piperidine-3-carboxamide
CID 16861904
ethyl 4-[(3R)-1-(4-chlorophenyl)sulfonylpiperidine-3-carbonyl]piperazine-1-carboxylate
CID 98670288
N-(4-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 16863067
1-(4-chlorophenyl)sulfonyl-N-[6-methyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]piperidine-3-carboxamide
CID 16862406
N-[6-chloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 16863166

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[1-(4-chlorophenyl)sulfonylpiperidine-3-carbonyl]imino-3,4-dimethyl-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 2-[1-(4-chlorophenyl)sulfonylpiperidine-3-carbonyl]imino-3,4-dimethyl-1,3-thiazole-5-carboxylate (CID 16861913) is ethyl 2-[1-(4-chlorophenyl)sulfonylpiperidine-3-carbonyl]imino-3,4-dimethyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 2-[1-(4-chlorophenyl)sulfonylpiperidine-3-carbonyl]imino-3,4-dimethyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 2-[1-(4-chlorophenyl)sulfonylpiperidine-3-carbonyl]imino-3,4-dimethyl-1,3-thiazole-5-carboxylate is CCOC(=O)c1s/c(=N/C(=O)C2CCCN(S(=O)(=O)c3ccc(Cl)cc3)C2)n(C)c1C.
What is the InChIKey of ethyl 2-[1-(4-chlorophenyl)sulfonylpiperidine-3-carbonyl]imino-3,4-dimethyl-1,3-thiazole-5-carboxylate?
The InChIKey is IZHVQRXSVBEMDV-LSDHQDQOSA-N. The full InChI is InChI=1S/C20H24ClN3O5S2/c1-4-29-19(26)17-13(2)23(3)20(30-17)22-18(25)14-6-5-11-24(12-14)31(27,28)16-9-7-15(21)8-10-16/h7-10,14H,4-6,11-12H2,1-3H3/b22-20+.
What are the key properties of ethyl 2-[1-(4-chlorophenyl)sulfonylpiperidine-3-carbonyl]imino-3,4-dimethyl-1,3-thiazole-5-carboxylate?
ethyl 2-[1-(4-chlorophenyl)sulfonylpiperidine-3-carbonyl]imino-3,4-dimethyl-1,3-thiazole-5-carboxylate has a molecular weight of 486.02 g/mol, XLogP of 2.75, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[1-(4-chlorophenyl)sulfonylpiperidine-3-carbonyl]imino-3,4-dimethyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 16861913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).