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

C23H25N3O3S — CID 110531126

IUPACethyl 2-[2-[(2Z)-2-[[4-(3-phenylpropoxy)phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(N/N=C\c2ccc(OCCCc3ccccc3)cc2)n1
InChIInChI=1S/C23H25N3O3S/c1-2-28-22(27)15-20-17-30-23(25-20)26-24-16-19-10-12-21(13-11-19)29-14-6-9-18-7-4-3-5-8-18/h3-5,7-8,10-13,16-17H,2,6,9,14-15H2,1H3,(H,25,26)/b24-16-
InChIKeyHBQYTJQVFBVDSI-JLPGSUDCSA-N
MW423.54 g/mol
LogP4.71
Rot. Bonds11

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

ethyl 2-[2-[(2Z)-2-[[4-(3-phenylpropoxy)phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate (PubChem CID 110531126) has the molecular formula C23H25N3O3S and a molecular weight of 423.54 g/mol. Its IUPAC name is ethyl 2-[2-[(2Z)-2-[[4-(3-phenylpropoxy)phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[(2Z)-2-[[4-(3-phenylpropoxy)phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
PubChem CID110531126
Molecular FormulaC23H25N3O3S
Molecular Weight423.54 g/mol
Exact Mass423.16
IUPAC Nameethyl 2-[2-[(2Z)-2-[[4-(3-phenylpropoxy)phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(N/N=C\c2ccc(OCCCc3ccccc3)cc2)n1
InChIInChI=1S/C23H25N3O3S/c1-2-28-22(27)15-20-17-30-23(25-20)26-24-16-19-10-12-21(13-11-19)29-14-6-9-18-7-4-3-5-8-18/h3-5,7-8,10-13,16-17H,2,6,9,14-15H2,1H3,(H,25,26)/b24-16-
InChIKeyHBQYTJQVFBVDSI-JLPGSUDCSA-N
XLogP4.71
TPSA72.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.54
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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'}

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Related Compounds

ethyl 2-[2-[2-[[4-[(4-phenylmethoxyphenyl)methoxy]phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168624897
ethyl 2-[2-[2-[(4-dodecoxyphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168624158
ethyl 3-[4-[[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenoxy]propanoate
CID 168624513
ethyl 2-[2-[2-[(4-ethoxyphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 40570282
ethyl 2-[2-[2-[[4-[3-(1,3-dioxoisoindol-2-yl)propoxy]phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168625091
ethyl 2-[2-[2-[[4-[(3-chlorophenyl)methoxy]phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168624281
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-methoxy-3-(phenoxymethyl)phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168623394
ethyl 2-[2-[2-[[2,5-bis(phenylmethoxy)phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168622959
ethyl 2-[2-[2-[(4-butoxy-2,6-dimethylphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168623078

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[(2Z)-2-[[4-(3-phenylpropoxy)phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate?
The IUPAC name of ethyl 2-[2-[(2Z)-2-[[4-(3-phenylpropoxy)phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate (CID 110531126) is ethyl 2-[2-[(2Z)-2-[[4-(3-phenylpropoxy)phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate.
What is the SMILES notation for ethyl 2-[2-[(2Z)-2-[[4-(3-phenylpropoxy)phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate?
The canonical SMILES for ethyl 2-[2-[(2Z)-2-[[4-(3-phenylpropoxy)phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate is CCOC(=O)Cc1csc(N/N=C\c2ccc(OCCCc3ccccc3)cc2)n1.
What is the InChIKey of ethyl 2-[2-[(2Z)-2-[[4-(3-phenylpropoxy)phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate?
The InChIKey is HBQYTJQVFBVDSI-JLPGSUDCSA-N. The full InChI is InChI=1S/C23H25N3O3S/c1-2-28-22(27)15-20-17-30-23(25-20)26-24-16-19-10-12-21(13-11-19)29-14-6-9-18-7-4-3-5-8-18/h3-5,7-8,10-13,16-17H,2,6,9,14-15H2,1H3,(H,25,26)/b24-16-.
What are the key properties of ethyl 2-[2-[(2Z)-2-[[4-(3-phenylpropoxy)phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate?
ethyl 2-[2-[(2Z)-2-[[4-(3-phenylpropoxy)phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate has a molecular weight of 423.54 g/mol, XLogP of 4.71, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[(2Z)-2-[[4-(3-phenylpropoxy)phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 110531126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).