ethyl 2-[2-[2-[[3-chloro-4-(2-ethoxy-2-oxoethoxy)-5-methoxyphenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate

C19H22ClN3O6S — CID 168624545

IUPACethyl 2-[2-[2-[[3-chloro-4-(2-ethoxy-2-oxoethoxy)-5-methoxyphenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)COc1c(Cl)cc(C=NNc2nc(CC(=O)OCC)cs2)cc1OC
InChIInChI=1S/C19H22ClN3O6S/c1-4-27-16(24)8-13-11-30-19(22-13)23-21-9-12-6-14(20)18(15(7-12)26-3)29-10-17(25)28-5-2/h6-7,9,11H,4-5,8,10H2,1-3H3,(H,22,23)
InChIKeyHSYGHBLCEOOJHL-UHFFFAOYSA-N
MW455.92 g/mol
LogP3.30
Rot. Bonds11

About ethyl 2-[2-[2-[[3-chloro-4-(2-ethoxy-2-oxoethoxy)-5-methoxyphenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate

ethyl 2-[2-[2-[[3-chloro-4-(2-ethoxy-2-oxoethoxy)-5-methoxyphenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate (PubChem CID 168624545) has the molecular formula C19H22ClN3O6S and a molecular weight of 455.92 g/mol. Its IUPAC name is ethyl 2-[2-[2-[[3-chloro-4-(2-ethoxy-2-oxoethoxy)-5-methoxyphenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[2-[[3-chloro-4-(2-ethoxy-2-oxoethoxy)-5-methoxyphenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
PubChem CID168624545
Molecular FormulaC19H22ClN3O6S
Molecular Weight455.92 g/mol
Exact Mass455.09
IUPAC Nameethyl 2-[2-[2-[[3-chloro-4-(2-ethoxy-2-oxoethoxy)-5-methoxyphenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)COc1c(Cl)cc(C=NNc2nc(CC(=O)OCC)cs2)cc1OC
InChIInChI=1S/C19H22ClN3O6S/c1-4-27-16(24)8-13-11-30-19(22-13)23-21-9-12-6-14(20)18(15(7-12)26-3)29-10-17(25)28-5-2/h6-7,9,11H,4-5,8,10H2,1-3H3,(H,22,23)
InChIKeyHSYGHBLCEOOJHL-UHFFFAOYSA-N
XLogP3.30
TPSA108.34 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.92
LogP ≤ 53.30
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-[[3-iodo-5-methoxy-4-(2-methoxy-2-oxoethoxy)phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168624693
ethyl 2-[2-[2-[(3-bromo-5-chloro-4-methoxyphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168624002
methyl 2-[2-chloro-6-ethoxy-4-[[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenoxy]propanoate
CID 168624697
ethyl 2-[2-[2-[(3,4-dimethoxy-5-prop-2-enylphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168623696
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-[(5-chloro-2-methoxy-4-methylphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168625038
methyl 2-[2-[(2Z)-2-[(3,5-dichloro-4-propoxyphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 110532323
ethyl 2-[2-[(2Z)-2-[(3-methoxy-5-nitro-4-propoxyphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 110531178
ethyl 2-[2-[(2Z)-2-[(3-ethoxy-4-methoxy-5-nitrophenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 110531978
ethyl 2-[2-[2-[[4-(3-bromopropoxy)-3-methoxyphenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168624413
ethyl 2-[2-[2-[(4-fluoro-3,5-dimethylphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168624131
ethyl 2-[2-[2-[(3-chloro-4-fluorophenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168622624

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[2-[[3-chloro-4-(2-ethoxy-2-oxoethoxy)-5-methoxyphenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate?
The IUPAC name of ethyl 2-[2-[2-[[3-chloro-4-(2-ethoxy-2-oxoethoxy)-5-methoxyphenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate (CID 168624545) is ethyl 2-[2-[2-[[3-chloro-4-(2-ethoxy-2-oxoethoxy)-5-methoxyphenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate.
What is the SMILES notation for ethyl 2-[2-[2-[[3-chloro-4-(2-ethoxy-2-oxoethoxy)-5-methoxyphenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate?
The canonical SMILES for ethyl 2-[2-[2-[[3-chloro-4-(2-ethoxy-2-oxoethoxy)-5-methoxyphenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate is CCOC(=O)COc1c(Cl)cc(C=NNc2nc(CC(=O)OCC)cs2)cc1OC.
What is the InChIKey of ethyl 2-[2-[2-[[3-chloro-4-(2-ethoxy-2-oxoethoxy)-5-methoxyphenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate?
The InChIKey is HSYGHBLCEOOJHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClN3O6S/c1-4-27-16(24)8-13-11-30-19(22-13)23-21-9-12-6-14(20)18(15(7-12)26-3)29-10-17(25)28-5-2/h6-7,9,11H,4-5,8,10H2,1-3H3,(H,22,23).
What are the key properties of ethyl 2-[2-[2-[[3-chloro-4-(2-ethoxy-2-oxoethoxy)-5-methoxyphenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate?
ethyl 2-[2-[2-[[3-chloro-4-(2-ethoxy-2-oxoethoxy)-5-methoxyphenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate has a molecular weight of 455.92 g/mol, XLogP of 3.30, 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-chloro-4-(2-ethoxy-2-oxoethoxy)-5-methoxyphenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 168624545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).