(E)-N-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]but-2-enamide

C13H13N3OS — CID 1451470

IUPAC(E)-N-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]but-2-enamide
SMILESC/C=C/C(=O)Nc1nnc(-c2ccccc2C)s1
InChIInChI=1S/C13H13N3OS/c1-3-6-11(17)14-13-16-15-12(18-13)10-8-5-4-7-9(10)2/h3-8H,1-2H3,(H,14,16,17)/b6-3+
InChIKeyKHHQIMWWKDGMBV-ZZXKWVIFSA-N
MW259.33 g/mol
LogP3.03
Rot. Bonds3

About (E)-N-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]but-2-enamide

(E)-N-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]but-2-enamide (PubChem CID 1451470) has the molecular formula C13H13N3OS and a molecular weight of 259.33 g/mol. Its IUPAC name is (E)-N-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]but-2-enamide.

Molecular Properties

Compound Name(E)-N-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]but-2-enamide
PubChem CID1451470
Molecular FormulaC13H13N3OS
Molecular Weight259.33 g/mol
Exact Mass259.08
IUPAC Name(E)-N-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]but-2-enamide
SMILESC/C=C/C(=O)Nc1nnc(-c2ccccc2C)s1
InChIInChI=1S/C13H13N3OS/c1-3-6-11(17)14-13-16-15-12(18-13)10-8-5-4-7-9(10)2/h3-8H,1-2H3,(H,14,16,17)/b6-3+
InChIKeyKHHQIMWWKDGMBV-ZZXKWVIFSA-N
XLogP3.03
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.33
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]but-2-enamide?
The IUPAC name of (E)-N-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]but-2-enamide (CID 1451470) is (E)-N-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]but-2-enamide.
What is the SMILES notation for (E)-N-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]but-2-enamide?
The canonical SMILES for (E)-N-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]but-2-enamide is C/C=C/C(=O)Nc1nnc(-c2ccccc2C)s1.
What is the InChIKey of (E)-N-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]but-2-enamide?
The InChIKey is KHHQIMWWKDGMBV-ZZXKWVIFSA-N. The full InChI is InChI=1S/C13H13N3OS/c1-3-6-11(17)14-13-16-15-12(18-13)10-8-5-4-7-9(10)2/h3-8H,1-2H3,(H,14,16,17)/b6-3+.
What are the key properties of (E)-N-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]but-2-enamide?
(E)-N-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]but-2-enamide has a molecular weight of 259.33 g/mol, XLogP of 3.03, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]but-2-enamide is sourced from PubChem (CID 1451470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).