methyl 2-[2-chloro-4-[[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenoxy]pyridine-4-carboxylate

C21H19ClN4O5S — CID 168624404

IUPACmethyl 2-[2-chloro-4-[[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenoxy]pyridine-4-carboxylate
SMILESCCOC(=O)Cc1csc(NN=Cc2ccc(Oc3cc(C(=O)OC)ccn3)c(Cl)c2)n1
InChIInChI=1S/C21H19ClN4O5S/c1-3-30-19(27)10-15-12-32-21(25-15)26-24-11-13-4-5-17(16(22)8-13)31-18-9-14(6-7-23-18)20(28)29-2/h4-9,11-12H,3,10H2,1-2H3,(H,25,26)
InChIKeyHXMMWKLOUKAZHF-UHFFFAOYSA-N
MW474.93 g/mol
LogP4.32
Rot. Bonds9

About methyl 2-[2-chloro-4-[[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenoxy]pyridine-4-carboxylate

methyl 2-[2-chloro-4-[[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenoxy]pyridine-4-carboxylate (PubChem CID 168624404) has the molecular formula C21H19ClN4O5S and a molecular weight of 474.93 g/mol. Its IUPAC name is methyl 2-[2-chloro-4-[[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenoxy]pyridine-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[2-chloro-4-[[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenoxy]pyridine-4-carboxylate
PubChem CID168624404
Molecular FormulaC21H19ClN4O5S
Molecular Weight474.93 g/mol
Exact Mass474.08
IUPAC Namemethyl 2-[2-chloro-4-[[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenoxy]pyridine-4-carboxylate
SMILESCCOC(=O)Cc1csc(NN=Cc2ccc(Oc3cc(C(=O)OC)ccn3)c(Cl)c2)n1
InChIInChI=1S/C21H19ClN4O5S/c1-3-30-19(27)10-15-12-32-21(25-15)26-24-11-13-4-5-17(16(22)8-13)31-18-9-14(6-7-23-18)20(28)29-2/h4-9,11-12H,3,10H2,1-2H3,(H,25,26)
InChIKeyHXMMWKLOUKAZHF-UHFFFAOYSA-N
XLogP4.32
TPSA112.00 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.93
LogP ≤ 54.32
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'}

Analyze methyl 2-[2-chloro-4-[[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenoxy]pyridine-4-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 2-[2-[2-[(4-butan-2-yloxy-3-chlorophenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168624014
ethyl 2-[2-[(2Z)-2-[(3-chloro-4-propan-2-yloxyphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 110533596
ethyl 2-[2-[2-[(3-chloro-4-fluorophenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168622624
methyl 2-[4-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]-2-methoxyphenoxy]pyridine-4-carboxylate
CID 168627359
ethyl 2-[2-[2-[(4-chloro-3-fluorophenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168622672
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-[[4-ethoxy-3-(hydroxymethyl)phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168624521
ethyl 2-[2-[2-[(3-fluoro-4-methoxyphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168622674
ethyl 2-[2-[2-[[3,4-bis(difluoromethoxy)phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168622795
ethyl 2-[2-[2-[(2-chloroquinolin-6-yl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168624124
ethyl 2-[2-[2-[[3-bromo-4-(difluoromethoxy)phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168624916
ethyl 2-[2-[2-[(3-chloro-4-pyrrolidin-1-ylphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168623517

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-chloro-4-[[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenoxy]pyridine-4-carboxylate?
The IUPAC name of methyl 2-[2-chloro-4-[[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenoxy]pyridine-4-carboxylate (CID 168624404) is methyl 2-[2-chloro-4-[[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenoxy]pyridine-4-carboxylate.
What is the SMILES notation for methyl 2-[2-chloro-4-[[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenoxy]pyridine-4-carboxylate?
The canonical SMILES for methyl 2-[2-chloro-4-[[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenoxy]pyridine-4-carboxylate is CCOC(=O)Cc1csc(NN=Cc2ccc(Oc3cc(C(=O)OC)ccn3)c(Cl)c2)n1.
What is the InChIKey of methyl 2-[2-chloro-4-[[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenoxy]pyridine-4-carboxylate?
The InChIKey is HXMMWKLOUKAZHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN4O5S/c1-3-30-19(27)10-15-12-32-21(25-15)26-24-11-13-4-5-17(16(22)8-13)31-18-9-14(6-7-23-18)20(28)29-2/h4-9,11-12H,3,10H2,1-2H3,(H,25,26).
What are the key properties of methyl 2-[2-chloro-4-[[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenoxy]pyridine-4-carboxylate?
methyl 2-[2-chloro-4-[[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenoxy]pyridine-4-carboxylate has a molecular weight of 474.93 g/mol, XLogP of 4.32, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-chloro-4-[[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenoxy]pyridine-4-carboxylate is sourced from PubChem (CID 168624404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).