ethyl 1-[3-[2-[(2Z)-2-[(2,4-dimethoxyphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]phenyl]sulfonylpiperidine-4-carboxylate

C26H30N4O6S2 — CID 6222542

IUPACethyl 1-[3-[2-[(2Z)-2-[(2,4-dimethoxyphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]phenyl]sulfonylpiperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(S(=O)(=O)c2cccc(-c3csc(N/N=C\c4ccc(OC)cc4OC)n3)c2)CC1
InChIInChI=1S/C26H30N4O6S2/c1-4-36-25(31)18-10-12-30(13-11-18)38(32,33)22-7-5-6-19(14-22)23-17-37-26(28-23)29-27-16-20-8-9-21(34-2)15-24(20)35-3/h5-9,14-18H,4,10-13H2,1-3H3,(H,28,29)/b27-16-
InChIKeyHNLFWSZLRCUTLF-YUMHPJSZSA-N
MW558.68 g/mol
LogP4.24
Rot. Bonds10

About ethyl 1-[3-[2-[(2Z)-2-[(2,4-dimethoxyphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]phenyl]sulfonylpiperidine-4-carboxylate

ethyl 1-[3-[2-[(2Z)-2-[(2,4-dimethoxyphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]phenyl]sulfonylpiperidine-4-carboxylate (PubChem CID 6222542) has the molecular formula C26H30N4O6S2 and a molecular weight of 558.68 g/mol. Its IUPAC name is ethyl 1-[3-[2-[(2Z)-2-[(2,4-dimethoxyphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]phenyl]sulfonylpiperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[3-[2-[(2Z)-2-[(2,4-dimethoxyphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]phenyl]sulfonylpiperidine-4-carboxylate
PubChem CID6222542
Molecular FormulaC26H30N4O6S2
Molecular Weight558.68 g/mol
Exact Mass558.16
IUPAC Nameethyl 1-[3-[2-[(2Z)-2-[(2,4-dimethoxyphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]phenyl]sulfonylpiperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(S(=O)(=O)c2cccc(-c3csc(N/N=C\c4ccc(OC)cc4OC)n3)c2)CC1
InChIInChI=1S/C26H30N4O6S2/c1-4-36-25(31)18-10-12-30(13-11-18)38(32,33)22-7-5-6-19(14-22)23-17-37-26(28-23)29-27-16-20-8-9-21(34-2)15-24(20)35-3/h5-9,14-18H,4,10-13H2,1-3H3,(H,28,29)/b27-16-
InChIKeyHNLFWSZLRCUTLF-YUMHPJSZSA-N
XLogP4.24
TPSA119.42 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.68
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

N-[(Z)-(2,4-dimethoxyphenyl)methylideneamino]-4-[3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylphenyl]-1,3-thiazol-2-amine
CID 27571794
ethyl 1-[3-(2-phenyl-1,3-thiazol-4-yl)phenyl]sulfonylpiperidine-4-carboxylate
CID 3761247
3-[2-[2-[(2,4-dimethoxyphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]-N,N-dipropylbenzenesulfonamide
CID 4701568
2-ethoxy-4-[[[4-[3-(4-methylpiperidin-1-yl)sulfonylphenyl]-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenol
CID 4701491
2-ethoxy-4-[[[4-(3-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenol
CID 1400261
4-[[[4-[3-(azepan-1-ylsulfonyl)phenyl]-1,3-thiazol-2-yl]hydrazinylidene]methyl]-2-ethoxyphenol
CID 4701496
4-[3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylphenyl]-N-[(Z)-(4-methoxyphenyl)methylideneamino]-1,3-thiazol-2-amine
CID 6854959
N-[(2-chlorophenyl)methylideneamino]-4-[3-(3-methylpiperidin-1-yl)sulfonylphenyl]-1,3-thiazol-2-amine
CID 4701479
2-methoxy-4-[(Z)-[[4-(3-morpholin-4-ylsulfonylphenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenol
CID 135650246
ethyl 1-[2-methoxy-5-(2-methyl-1,3-thiazol-4-yl)phenyl]sulfonylpiperidine-4-carboxylate
CID 53117908
ethyl 1-[3-[2-(2,5-dimethoxyanilino)acetyl]phenyl]sulfonylpiperidine-4-carboxylate
CID 110825075
4-[(E)-[[4-[3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-1,3-thiazol-2-yl]hydrazinylidene]methyl]-2-methoxyphenol
CID 135607803

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[3-[2-[(2Z)-2-[(2,4-dimethoxyphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]phenyl]sulfonylpiperidine-4-carboxylate?
The IUPAC name of ethyl 1-[3-[2-[(2Z)-2-[(2,4-dimethoxyphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]phenyl]sulfonylpiperidine-4-carboxylate (CID 6222542) is ethyl 1-[3-[2-[(2Z)-2-[(2,4-dimethoxyphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]phenyl]sulfonylpiperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[3-[2-[(2Z)-2-[(2,4-dimethoxyphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]phenyl]sulfonylpiperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[3-[2-[(2Z)-2-[(2,4-dimethoxyphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]phenyl]sulfonylpiperidine-4-carboxylate is CCOC(=O)C1CCN(S(=O)(=O)c2cccc(-c3csc(N/N=C\c4ccc(OC)cc4OC)n3)c2)CC1.
What is the InChIKey of ethyl 1-[3-[2-[(2Z)-2-[(2,4-dimethoxyphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]phenyl]sulfonylpiperidine-4-carboxylate?
The InChIKey is HNLFWSZLRCUTLF-YUMHPJSZSA-N. The full InChI is InChI=1S/C26H30N4O6S2/c1-4-36-25(31)18-10-12-30(13-11-18)38(32,33)22-7-5-6-19(14-22)23-17-37-26(28-23)29-27-16-20-8-9-21(34-2)15-24(20)35-3/h5-9,14-18H,4,10-13H2,1-3H3,(H,28,29)/b27-16-.
What are the key properties of ethyl 1-[3-[2-[(2Z)-2-[(2,4-dimethoxyphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]phenyl]sulfonylpiperidine-4-carboxylate?
ethyl 1-[3-[2-[(2Z)-2-[(2,4-dimethoxyphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]phenyl]sulfonylpiperidine-4-carboxylate has a molecular weight of 558.68 g/mol, XLogP of 4.24, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[3-[2-[(2Z)-2-[(2,4-dimethoxyphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]phenyl]sulfonylpiperidine-4-carboxylate is sourced from PubChem (CID 6222542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).