1-[4-methyl-2-[(2E)-2-[(3,4,5-trimethoxyphenyl)methylidene]hydrazinyl]-1,3-thiazol-5-yl]ethanone

C16H19N3O4S — CID 73346444

IUPAC1-[4-methyl-2-[(2E)-2-[(3,4,5-trimethoxyphenyl)methylidene]hydrazinyl]-1,3-thiazol-5-yl]ethanone
SMILESCOc1cc(/C=N/Nc2nc(C)c(C(C)=O)s2)cc(OC)c1OC
InChIInChI=1S/C16H19N3O4S/c1-9-15(10(2)20)24-16(18-9)19-17-8-11-6-12(21-3)14(23-5)13(7-11)22-4/h6-8H,1-5H3,(H,18,19)/b17-8+
InChIKeyIULVWCSWFBMHJK-CAOOACKPSA-N
MW349.41 g/mol
LogP3.13
Rot. Bonds7

About 1-[4-methyl-2-[(2E)-2-[(3,4,5-trimethoxyphenyl)methylidene]hydrazinyl]-1,3-thiazol-5-yl]ethanone

1-[4-methyl-2-[(2E)-2-[(3,4,5-trimethoxyphenyl)methylidene]hydrazinyl]-1,3-thiazol-5-yl]ethanone (PubChem CID 73346444) has the molecular formula C16H19N3O4S and a molecular weight of 349.41 g/mol. Its IUPAC name is 1-[4-methyl-2-[(2E)-2-[(3,4,5-trimethoxyphenyl)methylidene]hydrazinyl]-1,3-thiazol-5-yl]ethanone.

Molecular Properties

Compound Name1-[4-methyl-2-[(2E)-2-[(3,4,5-trimethoxyphenyl)methylidene]hydrazinyl]-1,3-thiazol-5-yl]ethanone
PubChem CID73346444
Molecular FormulaC16H19N3O4S
Molecular Weight349.41 g/mol
Exact Mass349.11
IUPAC Name1-[4-methyl-2-[(2E)-2-[(3,4,5-trimethoxyphenyl)methylidene]hydrazinyl]-1,3-thiazol-5-yl]ethanone
SMILESCOc1cc(/C=N/Nc2nc(C)c(C(C)=O)s2)cc(OC)c1OC
InChIInChI=1S/C16H19N3O4S/c1-9-15(10(2)20)24-16(18-9)19-17-8-11-6-12(21-3)14(23-5)13(7-11)22-4/h6-8H,1-5H3,(H,18,19)/b17-8+
InChIKeyIULVWCSWFBMHJK-CAOOACKPSA-N
XLogP3.13
TPSA82.04 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.41
LogP ≤ 53.13
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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Frequently Asked Questions

What is the IUPAC name of 1-[4-methyl-2-[(2E)-2-[(3,4,5-trimethoxyphenyl)methylidene]hydrazinyl]-1,3-thiazol-5-yl]ethanone?
The IUPAC name of 1-[4-methyl-2-[(2E)-2-[(3,4,5-trimethoxyphenyl)methylidene]hydrazinyl]-1,3-thiazol-5-yl]ethanone (CID 73346444) is 1-[4-methyl-2-[(2E)-2-[(3,4,5-trimethoxyphenyl)methylidene]hydrazinyl]-1,3-thiazol-5-yl]ethanone.
What is the SMILES notation for 1-[4-methyl-2-[(2E)-2-[(3,4,5-trimethoxyphenyl)methylidene]hydrazinyl]-1,3-thiazol-5-yl]ethanone?
The canonical SMILES for 1-[4-methyl-2-[(2E)-2-[(3,4,5-trimethoxyphenyl)methylidene]hydrazinyl]-1,3-thiazol-5-yl]ethanone is COc1cc(/C=N/Nc2nc(C)c(C(C)=O)s2)cc(OC)c1OC.
What is the InChIKey of 1-[4-methyl-2-[(2E)-2-[(3,4,5-trimethoxyphenyl)methylidene]hydrazinyl]-1,3-thiazol-5-yl]ethanone?
The InChIKey is IULVWCSWFBMHJK-CAOOACKPSA-N. The full InChI is InChI=1S/C16H19N3O4S/c1-9-15(10(2)20)24-16(18-9)19-17-8-11-6-12(21-3)14(23-5)13(7-11)22-4/h6-8H,1-5H3,(H,18,19)/b17-8+.
What are the key properties of 1-[4-methyl-2-[(2E)-2-[(3,4,5-trimethoxyphenyl)methylidene]hydrazinyl]-1,3-thiazol-5-yl]ethanone?
1-[4-methyl-2-[(2E)-2-[(3,4,5-trimethoxyphenyl)methylidene]hydrazinyl]-1,3-thiazol-5-yl]ethanone has a molecular weight of 349.41 g/mol, XLogP of 3.13, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-methyl-2-[(2E)-2-[(3,4,5-trimethoxyphenyl)methylidene]hydrazinyl]-1,3-thiazol-5-yl]ethanone is sourced from PubChem (CID 73346444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).