propan-2-yl 3-[3-[[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenyl]benzoate

C24H25N3O4S — CID 168623449

IUPACpropan-2-yl 3-[3-[[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenyl]benzoate
SMILESCCOC(=O)Cc1csc(NN=Cc2cccc(-c3cccc(C(=O)OC(C)C)c3)c2)n1
InChIInChI=1S/C24H25N3O4S/c1-4-30-22(28)13-21-15-32-24(26-21)27-25-14-17-7-5-8-18(11-17)19-9-6-10-20(12-19)23(29)31-16(2)3/h5-12,14-16H,4,13H2,1-3H3,(H,26,27)
InChIKeyFGSFNRCMVGOMAN-UHFFFAOYSA-N
MW451.55 g/mol
LogP4.93
Rot. Bonds9

About propan-2-yl 3-[3-[[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenyl]benzoate

propan-2-yl 3-[3-[[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenyl]benzoate (PubChem CID 168623449) has the molecular formula C24H25N3O4S and a molecular weight of 451.55 g/mol. Its IUPAC name is propan-2-yl 3-[3-[[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenyl]benzoate.

Molecular Properties

Compound Namepropan-2-yl 3-[3-[[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenyl]benzoate
PubChem CID168623449
Molecular FormulaC24H25N3O4S
Molecular Weight451.55 g/mol
Exact Mass451.16
IUPAC Namepropan-2-yl 3-[3-[[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenyl]benzoate
SMILESCCOC(=O)Cc1csc(NN=Cc2cccc(-c3cccc(C(=O)OC(C)C)c3)c2)n1
InChIInChI=1S/C24H25N3O4S/c1-4-30-22(28)13-21-15-32-24(26-21)27-25-14-17-7-5-8-18(11-17)19-9-6-10-20(12-19)23(29)31-16(2)3/h5-12,14-16H,4,13H2,1-3H3,(H,26,27)
InChIKeyFGSFNRCMVGOMAN-UHFFFAOYSA-N
XLogP4.93
TPSA89.88 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.55
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-[2-[[3-(2-methylpropylsulfanyl)phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168623106
ethyl 2-[2-[(2Z)-2-[[3-(2-methylpropoxy)phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 110535029
ethyl 2-[2-[2-[[4-(3-chlorophenyl)phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168623409
ethyl 2-[2-[2-[[3-(3-methylbutoxy)phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168622973
ethyl 2-[2-[(2Z)-2-[(3-chloro-4-propan-2-yloxyphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 110533596
ethyl 2-[2-[(2Z)-2-(pyridin-3-ylmethylidene)hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 5350042
ethyl 2-[2-[2-[(4-ethoxyphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 40570282
ethyl 2-[2-[2-[(4-chloro-3-fluorophenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168622672
ethyl 2-[2-[2-[(4-propan-2-yloxy-3-prop-2-enylphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168624089
ethyl 2-[2-(2-cinnamylidenehydrazinyl)-1,3-thiazol-4-yl]acetate
CID 2787799
ethyl 2-[2-[2-[[4-(4-chloro-3-fluorophenyl)phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168625204
ethyl 2-[2-[2-[[4-(4-formyl-3-hydroxyphenyl)phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168623332

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-[3-[[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenyl]benzoate?
The IUPAC name of propan-2-yl 3-[3-[[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenyl]benzoate (CID 168623449) is propan-2-yl 3-[3-[[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenyl]benzoate.
What is the SMILES notation for propan-2-yl 3-[3-[[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenyl]benzoate?
The canonical SMILES for propan-2-yl 3-[3-[[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenyl]benzoate is CCOC(=O)Cc1csc(NN=Cc2cccc(-c3cccc(C(=O)OC(C)C)c3)c2)n1.
What is the InChIKey of propan-2-yl 3-[3-[[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenyl]benzoate?
The InChIKey is FGSFNRCMVGOMAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O4S/c1-4-30-22(28)13-21-15-32-24(26-21)27-25-14-17-7-5-8-18(11-17)19-9-6-10-20(12-19)23(29)31-16(2)3/h5-12,14-16H,4,13H2,1-3H3,(H,26,27).
What are the key properties of propan-2-yl 3-[3-[[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenyl]benzoate?
propan-2-yl 3-[3-[[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenyl]benzoate has a molecular weight of 451.55 g/mol, XLogP of 4.93, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-[3-[[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenyl]benzoate is sourced from PubChem (CID 168623449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).