N-[2-[2-[(3,4-dimethoxyphenyl)methylidene]hydrazinyl]-4-(4-methylphenyl)-1,3-thiazol-5-yl]acetamide

C21H22N4O3S — CID 3777098

IUPACN-[2-[2-[(3,4-dimethoxyphenyl)methylidene]hydrazinyl]-4-(4-methylphenyl)-1,3-thiazol-5-yl]acetamide
SMILESCOc1ccc(C=NNc2nc(-c3ccc(C)cc3)c(NC(C)=O)s2)cc1OC
InChIInChI=1S/C21H22N4O3S/c1-13-5-8-16(9-6-13)19-20(23-14(2)26)29-21(24-19)25-22-12-15-7-10-17(27-3)18(11-15)28-4/h5-12H,1-4H3,(H,23,26)(H,24,25)
InChIKeyHDGPPVFZLOSWLZ-UHFFFAOYSA-N
MW410.50 g/mol
LogP4.54
Rot. Bonds7

About N-[2-[2-[(3,4-dimethoxyphenyl)methylidene]hydrazinyl]-4-(4-methylphenyl)-1,3-thiazol-5-yl]acetamide

N-[2-[2-[(3,4-dimethoxyphenyl)methylidene]hydrazinyl]-4-(4-methylphenyl)-1,3-thiazol-5-yl]acetamide (PubChem CID 3777098) has the molecular formula C21H22N4O3S and a molecular weight of 410.50 g/mol. Its IUPAC name is N-[2-[2-[(3,4-dimethoxyphenyl)methylidene]hydrazinyl]-4-(4-methylphenyl)-1,3-thiazol-5-yl]acetamide.

Molecular Properties

Compound NameN-[2-[2-[(3,4-dimethoxyphenyl)methylidene]hydrazinyl]-4-(4-methylphenyl)-1,3-thiazol-5-yl]acetamide
PubChem CID3777098
Molecular FormulaC21H22N4O3S
Molecular Weight410.50 g/mol
Exact Mass410.14
IUPAC NameN-[2-[2-[(3,4-dimethoxyphenyl)methylidene]hydrazinyl]-4-(4-methylphenyl)-1,3-thiazol-5-yl]acetamide
SMILESCOc1ccc(C=NNc2nc(-c3ccc(C)cc3)c(NC(C)=O)s2)cc1OC
InChIInChI=1S/C21H22N4O3S/c1-13-5-8-16(9-6-13)19-20(23-14(2)26)29-21(24-19)25-22-12-15-7-10-17(27-3)18(11-15)28-4/h5-12H,1-4H3,(H,23,26)(H,24,25)
InChIKeyHDGPPVFZLOSWLZ-UHFFFAOYSA-N
XLogP4.54
TPSA84.84 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.50
LogP ≤ 54.54
H-Bond Donors ≤ 52
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'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[(3,4-dimethoxyphenyl)methylidene]hydrazinyl]-4-(4-methylphenyl)-1,3-thiazol-5-yl]acetamide?
The IUPAC name of N-[2-[2-[(3,4-dimethoxyphenyl)methylidene]hydrazinyl]-4-(4-methylphenyl)-1,3-thiazol-5-yl]acetamide (CID 3777098) is N-[2-[2-[(3,4-dimethoxyphenyl)methylidene]hydrazinyl]-4-(4-methylphenyl)-1,3-thiazol-5-yl]acetamide.
What is the SMILES notation for N-[2-[2-[(3,4-dimethoxyphenyl)methylidene]hydrazinyl]-4-(4-methylphenyl)-1,3-thiazol-5-yl]acetamide?
The canonical SMILES for N-[2-[2-[(3,4-dimethoxyphenyl)methylidene]hydrazinyl]-4-(4-methylphenyl)-1,3-thiazol-5-yl]acetamide is COc1ccc(C=NNc2nc(-c3ccc(C)cc3)c(NC(C)=O)s2)cc1OC.
What is the InChIKey of N-[2-[2-[(3,4-dimethoxyphenyl)methylidene]hydrazinyl]-4-(4-methylphenyl)-1,3-thiazol-5-yl]acetamide?
The InChIKey is HDGPPVFZLOSWLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O3S/c1-13-5-8-16(9-6-13)19-20(23-14(2)26)29-21(24-19)25-22-12-15-7-10-17(27-3)18(11-15)28-4/h5-12H,1-4H3,(H,23,26)(H,24,25).
What are the key properties of N-[2-[2-[(3,4-dimethoxyphenyl)methylidene]hydrazinyl]-4-(4-methylphenyl)-1,3-thiazol-5-yl]acetamide?
N-[2-[2-[(3,4-dimethoxyphenyl)methylidene]hydrazinyl]-4-(4-methylphenyl)-1,3-thiazol-5-yl]acetamide has a molecular weight of 410.50 g/mol, XLogP of 4.54, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[(3,4-dimethoxyphenyl)methylidene]hydrazinyl]-4-(4-methylphenyl)-1,3-thiazol-5-yl]acetamide is sourced from PubChem (CID 3777098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).