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

C17H21N3O2S2 — CID 168623104

IUPACethyl 2-[2-[2-[(2-propylsulfanylphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
SMILESCCCSc1ccccc1C=NNc1nc(CC(=O)OCC)cs1
InChIInChI=1S/C17H21N3O2S2/c1-3-9-23-15-8-6-5-7-13(15)11-18-20-17-19-14(12-24-17)10-16(21)22-4-2/h5-8,11-12H,3-4,9-10H2,1-2H3,(H,19,20)
InChIKeyBXSHIHJLWAMWCC-UHFFFAOYSA-N
MW363.51 g/mol
LogP4.20
Rot. Bonds9

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

ethyl 2-[2-[2-[(2-propylsulfanylphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate (PubChem CID 168623104) has the molecular formula C17H21N3O2S2 and a molecular weight of 363.51 g/mol. Its IUPAC name is ethyl 2-[2-[2-[(2-propylsulfanylphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[2-[(2-propylsulfanylphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
PubChem CID168623104
Molecular FormulaC17H21N3O2S2
Molecular Weight363.51 g/mol
Exact Mass363.11
IUPAC Nameethyl 2-[2-[2-[(2-propylsulfanylphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
SMILESCCCSc1ccccc1C=NNc1nc(CC(=O)OCC)cs1
InChIInChI=1S/C17H21N3O2S2/c1-3-9-23-15-8-6-5-7-13(15)11-18-20-17-19-14(12-24-17)10-16(21)22-4-2/h5-8,11-12H,3-4,9-10H2,1-2H3,(H,19,20)
InChIKeyBXSHIHJLWAMWCC-UHFFFAOYSA-N
XLogP4.20
TPSA63.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.51
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[(2Z)-2-[(2-methoxyphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 5348591
ethyl 2-[2-[2-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168623819
ethyl 2-[2-[2-[[2-(3-methylbutoxy)phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168623878
ethyl 2-[2-[2-[(2-oxobenzimidazol-4-yl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168624867
ethyl 2-[2-[2-[[2-(4-chlorophenyl)phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168623417
ethyl 2-[2-[2-[[2-(pyrazol-1-ylmethyl)phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168623957
ethyl 2-[2-[2-[[2-(pyrrolidin-1-ylmethyl)phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168623033
ethyl 2-[2-[2-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168622740
2-[[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]-6-fluorobenzoic acid
CID 168625408
ethyl 2-[2-[2-[[2-[(4-methylphenyl)methoxy]phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168623887
ethyl 2-[2-[2-[[2-fluoro-3-(trifluoromethyl)phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168622790
ethyl 2-[2-[(2Z)-2-[(1-ethylindol-3-yl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 110535347

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[2-[(2-propylsulfanylphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate?
The IUPAC name of ethyl 2-[2-[2-[(2-propylsulfanylphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate (CID 168623104) is ethyl 2-[2-[2-[(2-propylsulfanylphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate.
What is the SMILES notation for ethyl 2-[2-[2-[(2-propylsulfanylphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate?
The canonical SMILES for ethyl 2-[2-[2-[(2-propylsulfanylphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate is CCCSc1ccccc1C=NNc1nc(CC(=O)OCC)cs1.
What is the InChIKey of ethyl 2-[2-[2-[(2-propylsulfanylphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate?
The InChIKey is BXSHIHJLWAMWCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O2S2/c1-3-9-23-15-8-6-5-7-13(15)11-18-20-17-19-14(12-24-17)10-16(21)22-4-2/h5-8,11-12H,3-4,9-10H2,1-2H3,(H,19,20).
What are the key properties of ethyl 2-[2-[2-[(2-propylsulfanylphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate?
ethyl 2-[2-[2-[(2-propylsulfanylphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate has a molecular weight of 363.51 g/mol, XLogP of 4.20, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[2-[(2-propylsulfanylphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 168623104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).