[4-[(Z)-[(4,5-dimethyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]-2-ethoxyphenyl] 3-methylbenzoate

C22H23N3O3S — CID 126031917

IUPAC[4-[(Z)-[(4,5-dimethyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]-2-ethoxyphenyl] 3-methylbenzoate
SMILESCCOc1cc(/C=N\Nc2nc(C)c(C)s2)ccc1OC(=O)c1cccc(C)c1
InChIInChI=1S/C22H23N3O3S/c1-5-27-20-12-17(13-23-25-22-24-15(3)16(4)29-22)9-10-19(20)28-21(26)18-8-6-7-14(2)11-18/h6-13H,5H2,1-4H3,(H,24,25)/b23-13-
InChIKeyUEMLLYHELSQMHP-QRVIBDJDSA-N
MW409.51 g/mol
LogP5.13
Rot. Bonds7

About [4-[(Z)-[(4,5-dimethyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]-2-ethoxyphenyl] 3-methylbenzoate

[4-[(Z)-[(4,5-dimethyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]-2-ethoxyphenyl] 3-methylbenzoate (PubChem CID 126031917) has the molecular formula C22H23N3O3S and a molecular weight of 409.51 g/mol. Its IUPAC name is [4-[(Z)-[(4,5-dimethyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]-2-ethoxyphenyl] 3-methylbenzoate.

Molecular Properties

Compound Name[4-[(Z)-[(4,5-dimethyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]-2-ethoxyphenyl] 3-methylbenzoate
PubChem CID126031917
Molecular FormulaC22H23N3O3S
Molecular Weight409.51 g/mol
Exact Mass409.15
IUPAC Name[4-[(Z)-[(4,5-dimethyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]-2-ethoxyphenyl] 3-methylbenzoate
SMILESCCOc1cc(/C=N\Nc2nc(C)c(C)s2)ccc1OC(=O)c1cccc(C)c1
InChIInChI=1S/C22H23N3O3S/c1-5-27-20-12-17(13-23-25-22-24-15(3)16(4)29-22)9-10-19(20)28-21(26)18-8-6-7-14(2)11-18/h6-13H,5H2,1-4H3,(H,24,25)/b23-13-
InChIKeyUEMLLYHELSQMHP-QRVIBDJDSA-N
XLogP5.13
TPSA72.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.51
LogP ≤ 55.13
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

4-[(E)-[(4,5-dimethyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]-2-ethoxyphenol
CID 139030148
[4-[[(4,5-dimethyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]-2-methoxyphenyl] 2-methoxybenzoate
CID 3947539
[2-ethoxy-4-[(Z)-[(3-methylbenzoyl)hydrazinylidene]methyl]phenyl] 4-ethoxybenzoate
CID 6028058
[2-ethoxy-4-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl] benzoate
CID 168578714
[4-[(Z)-[(4,5-dimethyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]-2-methoxyphenyl] furan-2-carboxylate
CID 126068737
N-[(Z)-(3-ethoxyphenyl)methylideneamino]-4,5-dimethyl-1,3-thiazol-2-amine
CID 27277699
3-[(2Z)-2-[(4-benzoyloxy-3-ethoxyphenyl)methylidene]hydrazinyl]benzoic acid
CID 6039493
[2-ethoxy-4-[(Z)-[(3-methylbenzoyl)hydrazinylidene]methyl]phenyl] 4-propoxybenzoate
CID 6092330
ethyl 2-[(2Z)-2-[(3,4-dimethoxyphenyl)methylidene]hydrazinyl]-4-methyl-1,3-thiazole-5-carboxylate
CID 40548236
1-[2-[(2Z)-2-[[3-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methylidene]hydrazinyl]-4-methyl-1,3-thiazol-5-yl]ethanone
CID 110338975
methyl 4-[(E)-[(4,5-dimethyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]benzoate
CID 5341566
[2-ethoxy-4-[[(4-methylbenzoyl)hydrazinylidene]methyl]phenyl] benzoate
CID 4105053

Frequently Asked Questions

What is the IUPAC name of [4-[(Z)-[(4,5-dimethyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]-2-ethoxyphenyl] 3-methylbenzoate?
The IUPAC name of [4-[(Z)-[(4,5-dimethyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]-2-ethoxyphenyl] 3-methylbenzoate (CID 126031917) is [4-[(Z)-[(4,5-dimethyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]-2-ethoxyphenyl] 3-methylbenzoate.
What is the SMILES notation for [4-[(Z)-[(4,5-dimethyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]-2-ethoxyphenyl] 3-methylbenzoate?
The canonical SMILES for [4-[(Z)-[(4,5-dimethyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]-2-ethoxyphenyl] 3-methylbenzoate is CCOc1cc(/C=N\Nc2nc(C)c(C)s2)ccc1OC(=O)c1cccc(C)c1.
What is the InChIKey of [4-[(Z)-[(4,5-dimethyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]-2-ethoxyphenyl] 3-methylbenzoate?
The InChIKey is UEMLLYHELSQMHP-QRVIBDJDSA-N. The full InChI is InChI=1S/C22H23N3O3S/c1-5-27-20-12-17(13-23-25-22-24-15(3)16(4)29-22)9-10-19(20)28-21(26)18-8-6-7-14(2)11-18/h6-13H,5H2,1-4H3,(H,24,25)/b23-13-.
What are the key properties of [4-[(Z)-[(4,5-dimethyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]-2-ethoxyphenyl] 3-methylbenzoate?
[4-[(Z)-[(4,5-dimethyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]-2-ethoxyphenyl] 3-methylbenzoate has a molecular weight of 409.51 g/mol, XLogP of 5.13, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(Z)-[(4,5-dimethyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]-2-ethoxyphenyl] 3-methylbenzoate is sourced from PubChem (CID 126031917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).