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

C21H27N3O6S — CID 168624494

IUPACethyl 2-[2-[2-[[3-[2-(1,3-dioxan-2-yl)ethoxy]-4-methoxyphenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(NN=Cc2ccc(OC)c(OCCC3OCCCO3)c2)n1
InChIInChI=1S/C21H27N3O6S/c1-3-27-19(25)12-16-14-31-21(23-16)24-22-13-15-5-6-17(26-2)18(11-15)28-10-7-20-29-8-4-9-30-20/h5-6,11,13-14,20H,3-4,7-10,12H2,1-2H3,(H,23,24)
InChIKeyTVCMWYXOUZGWJS-UHFFFAOYSA-N
MW449.53 g/mol
LogP3.24
Rot. Bonds11

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

ethyl 2-[2-[2-[[3-[2-(1,3-dioxan-2-yl)ethoxy]-4-methoxyphenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate (PubChem CID 168624494) has the molecular formula C21H27N3O6S and a molecular weight of 449.53 g/mol. Its IUPAC name is ethyl 2-[2-[2-[[3-[2-(1,3-dioxan-2-yl)ethoxy]-4-methoxyphenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[2-[[3-[2-(1,3-dioxan-2-yl)ethoxy]-4-methoxyphenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
PubChem CID168624494
Molecular FormulaC21H27N3O6S
Molecular Weight449.53 g/mol
Exact Mass449.16
IUPAC Nameethyl 2-[2-[2-[[3-[2-(1,3-dioxan-2-yl)ethoxy]-4-methoxyphenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(NN=Cc2ccc(OC)c(OCCC3OCCCO3)c2)n1
InChIInChI=1S/C21H27N3O6S/c1-3-27-19(25)12-16-14-31-21(23-16)24-22-13-15-5-6-17(26-2)18(11-15)28-10-7-20-29-8-4-9-30-20/h5-6,11,13-14,20H,3-4,7-10,12H2,1-2H3,(H,23,24)
InChIKeyTVCMWYXOUZGWJS-UHFFFAOYSA-N
XLogP3.24
TPSA100.50 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.53
LogP ≤ 53.24
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

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-(3-bromopropoxy)-3-methoxyphenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168624413
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-[(2,6-dichlorophenyl)methoxy]-4-methoxyphenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168624277
ethyl 2-[2-[2-[(3-fluoro-4-methoxyphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168622674
ethyl 2-[2-[2-[[4-[2-(cyclohexylamino)-2-oxoethoxy]-3-methoxyphenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168624723
ethyl 2-[2-[2-[[3-ethoxy-4-(3-methylbutoxy)phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168624372
4-[[4-[[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]-2-methoxyphenoxy]methyl]benzoic acid
CID 168623645
2-[5-[[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]-2-methoxyphenoxy]-2-phenylacetic acid
CID 168625134
ethyl 2-[2-[2-[[4-(1,3-dioxolan-2-ylmethoxy)phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168623108
ethyl 4-[2-methoxy-5-[[(4-methyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenoxy]butanoate
CID 168618726
ethyl 2-[2-[2-[[3-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168623945

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[2-[[3-[2-(1,3-dioxan-2-yl)ethoxy]-4-methoxyphenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate?
The IUPAC name of ethyl 2-[2-[2-[[3-[2-(1,3-dioxan-2-yl)ethoxy]-4-methoxyphenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate (CID 168624494) is ethyl 2-[2-[2-[[3-[2-(1,3-dioxan-2-yl)ethoxy]-4-methoxyphenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate.
What is the SMILES notation for ethyl 2-[2-[2-[[3-[2-(1,3-dioxan-2-yl)ethoxy]-4-methoxyphenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate?
The canonical SMILES for ethyl 2-[2-[2-[[3-[2-(1,3-dioxan-2-yl)ethoxy]-4-methoxyphenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate is CCOC(=O)Cc1csc(NN=Cc2ccc(OC)c(OCCC3OCCCO3)c2)n1.
What is the InChIKey of ethyl 2-[2-[2-[[3-[2-(1,3-dioxan-2-yl)ethoxy]-4-methoxyphenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate?
The InChIKey is TVCMWYXOUZGWJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O6S/c1-3-27-19(25)12-16-14-31-21(23-16)24-22-13-15-5-6-17(26-2)18(11-15)28-10-7-20-29-8-4-9-30-20/h5-6,11,13-14,20H,3-4,7-10,12H2,1-2H3,(H,23,24).
What are the key properties of ethyl 2-[2-[2-[[3-[2-(1,3-dioxan-2-yl)ethoxy]-4-methoxyphenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate?
ethyl 2-[2-[2-[[3-[2-(1,3-dioxan-2-yl)ethoxy]-4-methoxyphenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate has a molecular weight of 449.53 g/mol, XLogP of 3.24, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[2-[[3-[2-(1,3-dioxan-2-yl)ethoxy]-4-methoxyphenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 168624494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).