ethyl 2-[2-[2-[[4-(1,3-dioxolan-2-ylmethoxy)phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate

C18H21N3O5S — CID 168623108

IUPACethyl 2-[2-[2-[[4-(1,3-dioxolan-2-ylmethoxy)phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(NN=Cc2ccc(OCC3OCCO3)cc2)n1
InChIInChI=1S/C18H21N3O5S/c1-2-23-16(22)9-14-12-27-18(20-14)21-19-10-13-3-5-15(6-4-13)26-11-17-24-7-8-25-17/h3-6,10,12,17H,2,7-9,11H2,1H3,(H,20,21)
InChIKeyREXITRPSCQVTNY-UHFFFAOYSA-N
MW391.45 g/mol
LogP2.45
Rot. Bonds9

About ethyl 2-[2-[2-[[4-(1,3-dioxolan-2-ylmethoxy)phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate

ethyl 2-[2-[2-[[4-(1,3-dioxolan-2-ylmethoxy)phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate (PubChem CID 168623108) has the molecular formula C18H21N3O5S and a molecular weight of 391.45 g/mol. Its IUPAC name is ethyl 2-[2-[2-[[4-(1,3-dioxolan-2-ylmethoxy)phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[2-[[4-(1,3-dioxolan-2-ylmethoxy)phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
PubChem CID168623108
Molecular FormulaC18H21N3O5S
Molecular Weight391.45 g/mol
Exact Mass391.12
IUPAC Nameethyl 2-[2-[2-[[4-(1,3-dioxolan-2-ylmethoxy)phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(NN=Cc2ccc(OCC3OCCO3)cc2)n1
InChIInChI=1S/C18H21N3O5S/c1-2-23-16(22)9-14-12-27-18(20-14)21-19-10-13-3-5-15(6-4-13)26-11-17-24-7-8-25-17/h3-6,10,12,17H,2,7-9,11H2,1H3,(H,20,21)
InChIKeyREXITRPSCQVTNY-UHFFFAOYSA-N
XLogP2.45
TPSA91.27 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.45
LogP ≤ 52.45
H-Bond Donors ≤ 51
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-(1,3-dioxolan-2-ylmethoxy)phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate with MolForge

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Related Compounds

ethyl 2-[2-[2-[(4-ethoxyphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 40570282
ethyl 3-[4-[[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenoxy]propanoate
CID 168624513
ethyl 2-[2-[2-[(4-dodecoxyphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168624158
ethyl 2-[2-[2-[[4-[(4-phenylmethoxyphenyl)methoxy]phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168624897
ethyl 2-[2-[2-[[4-(4-fluorophenoxy)phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168622744
ethyl 2-[2-[(2Z)-2-[[4-(3-phenylpropoxy)phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 110531126
ethyl 2-[2-[2-[[4-[(3-chlorophenyl)methoxy]phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168624281
ethyl 2-[2-[2-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 42419124
ethyl 2-[2-[2-[[4-(dimethylcarbamoyl)phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168623616
ethyl 2-[2-[2-[[4-(1,2,4-oxadiazol-3-yl)phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168623870
ethyl 2-[2-[2-[[4-[(3-chloro-2-fluorophenyl)methoxy]phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168623174
ethyl 2-[2-[2-[[4-(4-methylphenyl)sulfonyloxyphenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168624426

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[2-[[4-(1,3-dioxolan-2-ylmethoxy)phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate?
The IUPAC name of ethyl 2-[2-[2-[[4-(1,3-dioxolan-2-ylmethoxy)phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate (CID 168623108) is ethyl 2-[2-[2-[[4-(1,3-dioxolan-2-ylmethoxy)phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate.
What is the SMILES notation for ethyl 2-[2-[2-[[4-(1,3-dioxolan-2-ylmethoxy)phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate?
The canonical SMILES for ethyl 2-[2-[2-[[4-(1,3-dioxolan-2-ylmethoxy)phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate is CCOC(=O)Cc1csc(NN=Cc2ccc(OCC3OCCO3)cc2)n1.
What is the InChIKey of ethyl 2-[2-[2-[[4-(1,3-dioxolan-2-ylmethoxy)phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate?
The InChIKey is REXITRPSCQVTNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O5S/c1-2-23-16(22)9-14-12-27-18(20-14)21-19-10-13-3-5-15(6-4-13)26-11-17-24-7-8-25-17/h3-6,10,12,17H,2,7-9,11H2,1H3,(H,20,21).
What are the key properties of ethyl 2-[2-[2-[[4-(1,3-dioxolan-2-ylmethoxy)phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate?
ethyl 2-[2-[2-[[4-(1,3-dioxolan-2-ylmethoxy)phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate has a molecular weight of 391.45 g/mol, XLogP of 2.45, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[2-[[4-(1,3-dioxolan-2-ylmethoxy)phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 168623108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).