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

C25H24N4O5S — CID 168625091

IUPACethyl 2-[2-[2-[[4-[3-(1,3-dioxoisoindol-2-yl)propoxy]phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(NN=Cc2ccc(OCCCN3C(=O)c4ccccc4C3=O)cc2)n1
InChIInChI=1S/C25H24N4O5S/c1-2-33-22(30)14-18-16-35-25(27-18)28-26-15-17-8-10-19(11-9-17)34-13-5-12-29-23(31)20-6-3-4-7-21(20)24(29)32/h3-4,6-11,15-16H,2,5,12-14H2,1H3,(H,27,28)
InChIKeyGGRACAVYOKQJDS-UHFFFAOYSA-N
MW492.56 g/mol
LogP3.76
Rot. Bonds11

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

ethyl 2-[2-[2-[[4-[3-(1,3-dioxoisoindol-2-yl)propoxy]phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate (PubChem CID 168625091) has the molecular formula C25H24N4O5S and a molecular weight of 492.56 g/mol. Its IUPAC name is ethyl 2-[2-[2-[[4-[3-(1,3-dioxoisoindol-2-yl)propoxy]phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[2-[[4-[3-(1,3-dioxoisoindol-2-yl)propoxy]phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
PubChem CID168625091
Molecular FormulaC25H24N4O5S
Molecular Weight492.56 g/mol
Exact Mass492.15
IUPAC Nameethyl 2-[2-[2-[[4-[3-(1,3-dioxoisoindol-2-yl)propoxy]phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(NN=Cc2ccc(OCCCN3C(=O)c4ccccc4C3=O)cc2)n1
InChIInChI=1S/C25H24N4O5S/c1-2-33-22(30)14-18-16-35-25(27-18)28-26-15-17-8-10-19(11-9-17)34-13-5-12-29-23(31)20-6-3-4-7-21(20)24(29)32/h3-4,6-11,15-16H,2,5,12-14H2,1H3,(H,27,28)
InChIKeyGGRACAVYOKQJDS-UHFFFAOYSA-N
XLogP3.76
TPSA110.19 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.56
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[2-[(2Z)-2-[[4-(3-phenylpropoxy)phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 110531126
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
2-[3-[4-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenoxy]propyl]isoindole-1,3-dione
CID 168628046
ethyl 2-[2-[2-[(4-ethoxyphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 40570282
ethyl 2-[2-[2-[[4-[(4-phenylmethoxyphenyl)methoxy]phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168624897
ethyl 2-[2-[2-[[4-(1,3-dioxolan-2-ylmethoxy)phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168623108
ethyl 2-[2-[2-[[4-(4-fluorophenoxy)phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168622744
ethyl 2-[2-[2-[[2-(4-phenylmethoxyphenyl)phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168623651
ethyl 2-[2-[2-[[4-[(3-chlorophenyl)methoxy]phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168624281
ethyl 2-[2-[2-[(4-butoxy-2,6-dimethylphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168623078
ethyl 2-[2-[2-[[4-[(3-chloro-2-fluorophenyl)methoxy]phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168623174

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[2-[[4-[3-(1,3-dioxoisoindol-2-yl)propoxy]phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate?
The IUPAC name of ethyl 2-[2-[2-[[4-[3-(1,3-dioxoisoindol-2-yl)propoxy]phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate (CID 168625091) is ethyl 2-[2-[2-[[4-[3-(1,3-dioxoisoindol-2-yl)propoxy]phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate.
What is the SMILES notation for ethyl 2-[2-[2-[[4-[3-(1,3-dioxoisoindol-2-yl)propoxy]phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate?
The canonical SMILES for ethyl 2-[2-[2-[[4-[3-(1,3-dioxoisoindol-2-yl)propoxy]phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate is CCOC(=O)Cc1csc(NN=Cc2ccc(OCCCN3C(=O)c4ccccc4C3=O)cc2)n1.
What is the InChIKey of ethyl 2-[2-[2-[[4-[3-(1,3-dioxoisoindol-2-yl)propoxy]phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate?
The InChIKey is GGRACAVYOKQJDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O5S/c1-2-33-22(30)14-18-16-35-25(27-18)28-26-15-17-8-10-19(11-9-17)34-13-5-12-29-23(31)20-6-3-4-7-21(20)24(29)32/h3-4,6-11,15-16H,2,5,12-14H2,1H3,(H,27,28).
What are the key properties of ethyl 2-[2-[2-[[4-[3-(1,3-dioxoisoindol-2-yl)propoxy]phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate?
ethyl 2-[2-[2-[[4-[3-(1,3-dioxoisoindol-2-yl)propoxy]phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate has a molecular weight of 492.56 g/mol, XLogP of 3.76, 11 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-[3-(1,3-dioxoisoindol-2-yl)propoxy]phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 168625091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).