[4-[[(4,5-dimethyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]-2-methoxyphenyl] 2-methoxybenzoate

C21H21N3O4S — CID 3947539

IUPAC[4-[[(4,5-dimethyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]-2-methoxyphenyl] 2-methoxybenzoate
SMILESCOc1cc(C=NNc2nc(C)c(C)s2)ccc1OC(=O)c1ccccc1OC
InChIInChI=1S/C21H21N3O4S/c1-13-14(2)29-21(23-13)24-22-12-15-9-10-18(19(11-15)27-4)28-20(25)16-7-5-6-8-17(16)26-3/h5-12H,1-4H3,(H,23,24)
InChIKeyLBJIMQYQQOTNOW-UHFFFAOYSA-N
MW411.48 g/mol
LogP4.44
Rot. Bonds7

About [4-[[(4,5-dimethyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]-2-methoxyphenyl] 2-methoxybenzoate

[4-[[(4,5-dimethyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]-2-methoxyphenyl] 2-methoxybenzoate (PubChem CID 3947539) has the molecular formula C21H21N3O4S and a molecular weight of 411.48 g/mol. Its IUPAC name is [4-[[(4,5-dimethyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]-2-methoxyphenyl] 2-methoxybenzoate.

Molecular Properties

Compound Name[4-[[(4,5-dimethyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]-2-methoxyphenyl] 2-methoxybenzoate
PubChem CID3947539
Molecular FormulaC21H21N3O4S
Molecular Weight411.48 g/mol
Exact Mass411.13
IUPAC Name[4-[[(4,5-dimethyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]-2-methoxyphenyl] 2-methoxybenzoate
SMILESCOc1cc(C=NNc2nc(C)c(C)s2)ccc1OC(=O)c1ccccc1OC
InChIInChI=1S/C21H21N3O4S/c1-13-14(2)29-21(23-13)24-22-12-15-9-10-18(19(11-15)27-4)28-20(25)16-7-5-6-8-17(16)26-3/h5-12H,1-4H3,(H,23,24)
InChIKeyLBJIMQYQQOTNOW-UHFFFAOYSA-N
XLogP4.44
TPSA82.04 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.48
LogP ≤ 54.44
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-[(Z)-[(4,5-dimethyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]-2-methoxyphenyl] furan-2-carboxylate
CID 126068737
[4-[[[4-(4-bromophenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]-2-methoxyphenyl] 2-methoxybenzoate
CID 3892519
[4-[(ethoxycarbonylhydrazinylidene)methyl]-2-methoxyphenyl] 2-methoxybenzoate
CID 3932542
methyl 2-[2-[[4-(2,4-dichlorobenzoyl)oxy-3-methoxyphenyl]methylidene]hydrazinyl]-4-methyl-1,3-thiazole-5-carboxylate
CID 71967135
N-[(Z)-(4-methoxy-3-propan-2-yloxyphenyl)methylideneamino]-4,5-dimethyl-1,3-thiazol-2-amine
CID 110537631
[4-[(Z)-[(4,5-dimethyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]-2-ethoxyphenyl] 3-methylbenzoate
CID 126031917
[2-ethoxy-4-[(Z)-[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl] 2-methoxybenzoate
CID 126204331
ethyl 2-[(2Z)-2-[(3,4-dimethoxyphenyl)methylidene]hydrazinyl]-4-methyl-1,3-thiazole-5-carboxylate
CID 40548236
[4-[[[2-(2,6-dimethylanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 2-methoxybenzoate
CID 4110077
methyl 4-[(E)-[(4,5-dimethyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]benzoate
CID 5341566
[4-[(benzenesulfonylhydrazinylidene)methyl]-2-methoxyphenyl] 2-methoxybenzoate
CID 4017016
[4-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]-2-methoxyphenyl] benzoate
CID 168627267

Frequently Asked Questions

What is the IUPAC name of [4-[[(4,5-dimethyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]-2-methoxyphenyl] 2-methoxybenzoate?
The IUPAC name of [4-[[(4,5-dimethyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]-2-methoxyphenyl] 2-methoxybenzoate (CID 3947539) is [4-[[(4,5-dimethyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]-2-methoxyphenyl] 2-methoxybenzoate.
What is the SMILES notation for [4-[[(4,5-dimethyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]-2-methoxyphenyl] 2-methoxybenzoate?
The canonical SMILES for [4-[[(4,5-dimethyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]-2-methoxyphenyl] 2-methoxybenzoate is COc1cc(C=NNc2nc(C)c(C)s2)ccc1OC(=O)c1ccccc1OC.
What is the InChIKey of [4-[[(4,5-dimethyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]-2-methoxyphenyl] 2-methoxybenzoate?
The InChIKey is LBJIMQYQQOTNOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O4S/c1-13-14(2)29-21(23-13)24-22-12-15-9-10-18(19(11-15)27-4)28-20(25)16-7-5-6-8-17(16)26-3/h5-12H,1-4H3,(H,23,24).
What are the key properties of [4-[[(4,5-dimethyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]-2-methoxyphenyl] 2-methoxybenzoate?
[4-[[(4,5-dimethyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]-2-methoxyphenyl] 2-methoxybenzoate has a molecular weight of 411.48 g/mol, XLogP of 4.44, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(4,5-dimethyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]-2-methoxyphenyl] 2-methoxybenzoate is sourced from PubChem (CID 3947539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).