(E)-3-(2,3-dimethoxyphenyl)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)prop-2-enamide

C15H17N3O3S — CID 8017432

IUPAC(E)-3-(2,3-dimethoxyphenyl)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
SMILESCCc1nnc(NC(=O)/C=C/c2cccc(OC)c2OC)s1
InChIInChI=1S/C15H17N3O3S/c1-4-13-17-18-15(22-13)16-12(19)9-8-10-6-5-7-11(20-2)14(10)21-3/h5-9H,4H2,1-3H3,(H,16,18,19)/b9-8+
InChIKeyHCVHPPXVMSBOHY-CMDGGOBGSA-N
MW319.39 g/mol
LogP2.77
Rot. Bonds6

About (E)-3-(2,3-dimethoxyphenyl)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)prop-2-enamide

(E)-3-(2,3-dimethoxyphenyl)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)prop-2-enamide (PubChem CID 8017432) has the molecular formula C15H17N3O3S and a molecular weight of 319.39 g/mol. Its IUPAC name is (E)-3-(2,3-dimethoxyphenyl)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(2,3-dimethoxyphenyl)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
PubChem CID8017432
Molecular FormulaC15H17N3O3S
Molecular Weight319.39 g/mol
Exact Mass319.10
IUPAC Name(E)-3-(2,3-dimethoxyphenyl)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
SMILESCCc1nnc(NC(=O)/C=C/c2cccc(OC)c2OC)s1
InChIInChI=1S/C15H17N3O3S/c1-4-13-17-18-15(22-13)16-12(19)9-8-10-6-5-7-11(20-2)14(10)21-3/h5-9H,4H2,1-3H3,(H,16,18,19)/b9-8+
InChIKeyHCVHPPXVMSBOHY-CMDGGOBGSA-N
XLogP2.77
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.39
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-(2,4-dimethoxyphenyl)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 732753
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2,3-dimethoxybenzamide
CID 4145587
3-[2-(difluoromethoxy)-3-methoxyphenyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 73423411
(E)-3-(2-methoxyphenyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 16604814
(E)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-(3-methylphenyl)prop-2-enamide
CID 17417141
(E)-N-[4-(carbamoylamino)phenyl]-3-(2,3-dimethoxyphenyl)prop-2-enamide
CID 46518654
(E)-N-(4-acetamidophenyl)-3-(2,3-dimethoxyphenyl)prop-2-enamide
CID 7945153
(E)-3-(5-bromo-2-ethoxyphenyl)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 19185287
(E)-3-(3-aminophenyl)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 107641908
(E)-N-(3-chloro-2,6-diethylphenyl)-3-(2,3-dimethoxyphenyl)prop-2-enamide
CID 8920524
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-(furan-2-yl)prop-2-enamide
CID 4131067
(E)-3-(2,3-dimethoxyphenyl)-N',N'-dimethylprop-2-enehydrazide
CID 9163798

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2,3-dimethoxyphenyl)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)prop-2-enamide?
The IUPAC name of (E)-3-(2,3-dimethoxyphenyl)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)prop-2-enamide (CID 8017432) is (E)-3-(2,3-dimethoxyphenyl)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)prop-2-enamide.
What is the SMILES notation for (E)-3-(2,3-dimethoxyphenyl)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)prop-2-enamide?
The canonical SMILES for (E)-3-(2,3-dimethoxyphenyl)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)prop-2-enamide is CCc1nnc(NC(=O)/C=C/c2cccc(OC)c2OC)s1.
What is the InChIKey of (E)-3-(2,3-dimethoxyphenyl)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)prop-2-enamide?
The InChIKey is HCVHPPXVMSBOHY-CMDGGOBGSA-N. The full InChI is InChI=1S/C15H17N3O3S/c1-4-13-17-18-15(22-13)16-12(19)9-8-10-6-5-7-11(20-2)14(10)21-3/h5-9H,4H2,1-3H3,(H,16,18,19)/b9-8+.
What are the key properties of (E)-3-(2,3-dimethoxyphenyl)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)prop-2-enamide?
(E)-3-(2,3-dimethoxyphenyl)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)prop-2-enamide has a molecular weight of 319.39 g/mol, XLogP of 2.77, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2,3-dimethoxyphenyl)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)prop-2-enamide is sourced from PubChem (CID 8017432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).