(E)-3-(2-methoxyphenyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)prop-2-enamide

C13H13N3O2S — CID 16604814

IUPAC(E)-3-(2-methoxyphenyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
SMILESCOc1ccccc1/C=C/C(=O)Nc1nnc(C)s1
InChIInChI=1S/C13H13N3O2S/c1-9-15-16-13(19-9)14-12(17)8-7-10-5-3-4-6-11(10)18-2/h3-8H,1-2H3,(H,14,16,17)/b8-7+
InChIKeyUKMSOBAPULDANY-BQYQJAHWSA-N
MW275.33 g/mol
LogP2.51
Rot. Bonds4

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

(E)-3-(2-methoxyphenyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)prop-2-enamide (PubChem CID 16604814) has the molecular formula C13H13N3O2S and a molecular weight of 275.33 g/mol. Its IUPAC name is (E)-3-(2-methoxyphenyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(2-methoxyphenyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
PubChem CID16604814
Molecular FormulaC13H13N3O2S
Molecular Weight275.33 g/mol
Exact Mass275.07
IUPAC Name(E)-3-(2-methoxyphenyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
SMILESCOc1ccccc1/C=C/C(=O)Nc1nnc(C)s1
InChIInChI=1S/C13H13N3O2S/c1-9-15-16-13(19-9)14-12(17)8-7-10-5-3-4-6-11(10)18-2/h3-8H,1-2H3,(H,14,16,17)/b8-7+
InChIKeyUKMSOBAPULDANY-BQYQJAHWSA-N
XLogP2.51
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.33
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(difluoromethoxy)-3-methoxyphenyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 73423411
(E)-3-(5-chloro-2-methoxyphenyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 47300635
N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-(2-methoxyphenyl)prop-2-enamide
CID 4812433
(E)-N-(5-methyl-1,3,4-thiadiazol-2-yl)-3-naphthalen-1-ylprop-2-enamide
CID 17455354
(E)-N-(1,3-benzothiazol-2-yl)-3-(2-methoxyphenyl)prop-2-enamide
CID 746959
(E)-3-(2-methoxyphenyl)-N-(5-methyl-4-phenyl-1,3-thiazol-2-yl)prop-2-enamide
CID 1182206
(E)-3-(2-methoxyphenyl)-N-(4-methyl-1,3-benzothiazol-2-yl)prop-2-enamide
CID 716891
(E)-N-benzo[e][1,3]benzothiazol-2-yl-3-(2-methoxyphenyl)prop-2-enamide
CID 2449449
(E)-3-(2,3-dimethoxyphenyl)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 8017432
N-hydroxy-3-(2-methoxyphenyl)prop-2-enamide
CID 123173944
methyl 2-[2-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]-1,3-thiazol-4-yl]acetate
CID 102534641
[2-[(E)-3-[[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxoprop-1-enyl]phenyl] benzoate
CID 45010463

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-methoxyphenyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)prop-2-enamide?
The IUPAC name of (E)-3-(2-methoxyphenyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)prop-2-enamide (CID 16604814) is (E)-3-(2-methoxyphenyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)prop-2-enamide.
What is the SMILES notation for (E)-3-(2-methoxyphenyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)prop-2-enamide?
The canonical SMILES for (E)-3-(2-methoxyphenyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)prop-2-enamide is COc1ccccc1/C=C/C(=O)Nc1nnc(C)s1.
What is the InChIKey of (E)-3-(2-methoxyphenyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)prop-2-enamide?
The InChIKey is UKMSOBAPULDANY-BQYQJAHWSA-N. The full InChI is InChI=1S/C13H13N3O2S/c1-9-15-16-13(19-9)14-12(17)8-7-10-5-3-4-6-11(10)18-2/h3-8H,1-2H3,(H,14,16,17)/b8-7+.
What are the key properties of (E)-3-(2-methoxyphenyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)prop-2-enamide?
(E)-3-(2-methoxyphenyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)prop-2-enamide has a molecular weight of 275.33 g/mol, XLogP of 2.51, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-methoxyphenyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)prop-2-enamide is sourced from PubChem (CID 16604814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).