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

C22H31N5O3S — CID 168624221

IUPACethyl 2-[2-[2-[[2-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(NN=Cc2ccccc2OCCCN2CCN(C)CC2)n1
InChIInChI=1S/C22H31N5O3S/c1-3-29-21(28)15-19-17-31-22(24-19)25-23-16-18-7-4-5-8-20(18)30-14-6-9-27-12-10-26(2)11-13-27/h4-5,7-8,16-17H,3,6,9-15H2,1-2H3,(H,24,25)
InChIKeyVNVIEJBHWMZGMR-UHFFFAOYSA-N
MW445.59 g/mol
LogP2.71
Rot. Bonds11

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

ethyl 2-[2-[2-[[2-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate (PubChem CID 168624221) has the molecular formula C22H31N5O3S and a molecular weight of 445.59 g/mol. Its IUPAC name is ethyl 2-[2-[2-[[2-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[2-[[2-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
PubChem CID168624221
Molecular FormulaC22H31N5O3S
Molecular Weight445.59 g/mol
Exact Mass445.21
IUPAC Nameethyl 2-[2-[2-[[2-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(NN=Cc2ccccc2OCCCN2CCN(C)CC2)n1
InChIInChI=1S/C22H31N5O3S/c1-3-29-21(28)15-19-17-31-22(24-19)25-23-16-18-7-4-5-8-20(18)30-14-6-9-27-12-10-26(2)11-13-27/h4-5,7-8,16-17H,3,6,9-15H2,1-2H3,(H,24,25)
InChIKeyVNVIEJBHWMZGMR-UHFFFAOYSA-N
XLogP2.71
TPSA79.29 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.59
LogP ≤ 52.71
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'}

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Related Compounds

tert-butyl 4-[2-[2-[[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenoxy]ethyl]piperazine-1-carboxylate
CID 168624883
ethyl 2-[2-[2-[[2-[2-(3,5-dimethylpiperidin-1-yl)ethoxy]phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168624097
ethyl 2-[2-[2-[[2-(3-methylbutoxy)phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168623878
ethyl 2-[2-[(2Z)-2-[(2-methoxyphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 5348591
ethyl 2-[2-[2-[[2-[2-(4-methylpiperidin-1-yl)-2-oxoethoxy]phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168623761
ethyl 2-[2-[2-[[2-[(4-methylphenyl)methoxy]phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168623887
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-(pyrrolidin-1-ylmethyl)phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168623033
ethyl 2-[2-[2-[[2-[2-(benzylamino)-2-oxoethoxy]phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168624380
ethyl 2-[2-[2-[[4-(4-methylpiperazin-1-yl)phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168622805
ethyl 2-[2-[2-[(2-ethoxy-5-fluorophenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168623044
ethyl 2-[2-[2-[[2-(3-tert-butylphenoxy)phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168624877

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[2-[[2-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate?
The IUPAC name of ethyl 2-[2-[2-[[2-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate (CID 168624221) is ethyl 2-[2-[2-[[2-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate.
What is the SMILES notation for ethyl 2-[2-[2-[[2-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate?
The canonical SMILES for ethyl 2-[2-[2-[[2-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate is CCOC(=O)Cc1csc(NN=Cc2ccccc2OCCCN2CCN(C)CC2)n1.
What is the InChIKey of ethyl 2-[2-[2-[[2-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate?
The InChIKey is VNVIEJBHWMZGMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N5O3S/c1-3-29-21(28)15-19-17-31-22(24-19)25-23-16-18-7-4-5-8-20(18)30-14-6-9-27-12-10-26(2)11-13-27/h4-5,7-8,16-17H,3,6,9-15H2,1-2H3,(H,24,25).
What are the key properties of ethyl 2-[2-[2-[[2-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate?
ethyl 2-[2-[2-[[2-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate has a molecular weight of 445.59 g/mol, XLogP of 2.71, 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-[[2-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 168624221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).