ethyl 2-[2-[2-[[4-[2-(cyclohexylamino)-2-oxoethoxy]-3-methoxyphenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate

C23H30N4O5S — CID 168624723

IUPACethyl 2-[2-[2-[[4-[2-(cyclohexylamino)-2-oxoethoxy]-3-methoxyphenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(NN=Cc2ccc(OCC(=O)NC3CCCCC3)c(OC)c2)n1
InChIInChI=1S/C23H30N4O5S/c1-3-31-22(29)12-18-15-33-23(26-18)27-24-13-16-9-10-19(20(11-16)30-2)32-14-21(28)25-17-7-5-4-6-8-17/h9-11,13,15,17H,3-8,12,14H2,1-2H3,(H,25,28)(H,26,27)
InChIKeyLUXWSRPFLUZBPM-UHFFFAOYSA-N
MW474.58 g/mol
LogP3.53
Rot. Bonds11

About ethyl 2-[2-[2-[[4-[2-(cyclohexylamino)-2-oxoethoxy]-3-methoxyphenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate

ethyl 2-[2-[2-[[4-[2-(cyclohexylamino)-2-oxoethoxy]-3-methoxyphenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate (PubChem CID 168624723) has the molecular formula C23H30N4O5S and a molecular weight of 474.58 g/mol. Its IUPAC name is ethyl 2-[2-[2-[[4-[2-(cyclohexylamino)-2-oxoethoxy]-3-methoxyphenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[2-[[4-[2-(cyclohexylamino)-2-oxoethoxy]-3-methoxyphenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
PubChem CID168624723
Molecular FormulaC23H30N4O5S
Molecular Weight474.58 g/mol
Exact Mass474.19
IUPAC Nameethyl 2-[2-[2-[[4-[2-(cyclohexylamino)-2-oxoethoxy]-3-methoxyphenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(NN=Cc2ccc(OCC(=O)NC3CCCCC3)c(OC)c2)n1
InChIInChI=1S/C23H30N4O5S/c1-3-31-22(29)12-18-15-33-23(26-18)27-24-13-16-9-10-19(20(11-16)30-2)32-14-21(28)25-17-7-5-4-6-8-17/h9-11,13,15,17H,3-8,12,14H2,1-2H3,(H,25,28)(H,26,27)
InChIKeyLUXWSRPFLUZBPM-UHFFFAOYSA-N
XLogP3.53
TPSA111.14 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.58
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze ethyl 2-[2-[2-[[4-[2-(cyclohexylamino)-2-oxoethoxy]-3-methoxyphenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate with MolForge

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Related Compounds

ethyl 2-[2-[2-[[4-(3-bromopropoxy)-3-methoxyphenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168624413
ethyl 2-[2-[2-[(3-fluoro-4-methoxyphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168622674
ethyl 2-[2-[2-[[3-[2-(1,3-dioxan-2-yl)ethoxy]-4-methoxyphenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168624494
ethyl 2-[2-[2-[[3-ethoxy-4-[2-(4-ethoxyanilino)-2-oxoethoxy]phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168624713
4-[[4-[[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]-2-methoxyphenoxy]methyl]benzoic acid
CID 168623645
ethyl 2-[2-[2-[(4-methoxy-3-prop-2-ynoxyphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168625059
ethyl 2-[2-[2-[[3-methoxy-4-[(3-methoxyphenyl)methoxy]phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168623942
ethyl 2-[4-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]-2-methoxyphenoxy]acetate
CID 168626970
ethyl 2-[2-[2-[[4-[(2-cyanophenyl)methoxy]-3-methoxyphenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168623638
ethyl 2-[2-[2-[[4-methoxy-3-[(2-methylphenyl)methoxy]phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168623931
ethyl 2-[2-[[2-(4-formyl-2-methoxyphenoxy)acetyl]amino]-1,3-thiazol-4-yl]acetate
CID 28913234
ethyl 2-[2-[2-[[3-[(2,6-dichlorophenyl)methoxy]-4-methoxyphenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168624277

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[2-[[4-[2-(cyclohexylamino)-2-oxoethoxy]-3-methoxyphenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate?
The IUPAC name of ethyl 2-[2-[2-[[4-[2-(cyclohexylamino)-2-oxoethoxy]-3-methoxyphenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate (CID 168624723) is ethyl 2-[2-[2-[[4-[2-(cyclohexylamino)-2-oxoethoxy]-3-methoxyphenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate.
What is the SMILES notation for ethyl 2-[2-[2-[[4-[2-(cyclohexylamino)-2-oxoethoxy]-3-methoxyphenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate?
The canonical SMILES for ethyl 2-[2-[2-[[4-[2-(cyclohexylamino)-2-oxoethoxy]-3-methoxyphenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate is CCOC(=O)Cc1csc(NN=Cc2ccc(OCC(=O)NC3CCCCC3)c(OC)c2)n1.
What is the InChIKey of ethyl 2-[2-[2-[[4-[2-(cyclohexylamino)-2-oxoethoxy]-3-methoxyphenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate?
The InChIKey is LUXWSRPFLUZBPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O5S/c1-3-31-22(29)12-18-15-33-23(26-18)27-24-13-16-9-10-19(20(11-16)30-2)32-14-21(28)25-17-7-5-4-6-8-17/h9-11,13,15,17H,3-8,12,14H2,1-2H3,(H,25,28)(H,26,27).
What are the key properties of ethyl 2-[2-[2-[[4-[2-(cyclohexylamino)-2-oxoethoxy]-3-methoxyphenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate?
ethyl 2-[2-[2-[[4-[2-(cyclohexylamino)-2-oxoethoxy]-3-methoxyphenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate has a molecular weight of 474.58 g/mol, XLogP of 3.53, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[2-[[4-[2-(cyclohexylamino)-2-oxoethoxy]-3-methoxyphenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 168624723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).