N-[5-[(E)-2-phenylethenyl]-1,3,4-thiadiazol-2-yl]propanamide

C13H13N3OS — CID 6148190

IUPACN-[5-[(E)-2-phenylethenyl]-1,3,4-thiadiazol-2-yl]propanamide
SMILESCCC(=O)Nc1nnc(/C=C/c2ccccc2)s1
InChIInChI=1S/C13H13N3OS/c1-2-11(17)14-13-16-15-12(18-13)9-8-10-6-4-3-5-7-10/h3-9H,2H2,1H3,(H,14,16,17)/b9-8+
InChIKeyNMGKATOLDUQYPD-CMDGGOBGSA-N
MW259.33 g/mol
LogP3.06
Rot. Bonds4

About N-[5-[(E)-2-phenylethenyl]-1,3,4-thiadiazol-2-yl]propanamide

N-[5-[(E)-2-phenylethenyl]-1,3,4-thiadiazol-2-yl]propanamide (PubChem CID 6148190) has the molecular formula C13H13N3OS and a molecular weight of 259.33 g/mol. Its IUPAC name is N-[5-[(E)-2-phenylethenyl]-1,3,4-thiadiazol-2-yl]propanamide.

Molecular Properties

Compound NameN-[5-[(E)-2-phenylethenyl]-1,3,4-thiadiazol-2-yl]propanamide
PubChem CID6148190
Molecular FormulaC13H13N3OS
Molecular Weight259.33 g/mol
Exact Mass259.08
IUPAC NameN-[5-[(E)-2-phenylethenyl]-1,3,4-thiadiazol-2-yl]propanamide
SMILESCCC(=O)Nc1nnc(/C=C/c2ccccc2)s1
InChIInChI=1S/C13H13N3OS/c1-2-11(17)14-13-16-15-12(18-13)9-8-10-6-4-3-5-7-10/h3-9H,2H2,1H3,(H,14,16,17)/b9-8+
InChIKeyNMGKATOLDUQYPD-CMDGGOBGSA-N
XLogP3.06
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.33
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[5-[(E)-2-phenylethenyl]-1,3,4-thiadiazol-2-yl]propanamide?
The IUPAC name of N-[5-[(E)-2-phenylethenyl]-1,3,4-thiadiazol-2-yl]propanamide (CID 6148190) is N-[5-[(E)-2-phenylethenyl]-1,3,4-thiadiazol-2-yl]propanamide.
What is the SMILES notation for N-[5-[(E)-2-phenylethenyl]-1,3,4-thiadiazol-2-yl]propanamide?
The canonical SMILES for N-[5-[(E)-2-phenylethenyl]-1,3,4-thiadiazol-2-yl]propanamide is CCC(=O)Nc1nnc(/C=C/c2ccccc2)s1.
What is the InChIKey of N-[5-[(E)-2-phenylethenyl]-1,3,4-thiadiazol-2-yl]propanamide?
The InChIKey is NMGKATOLDUQYPD-CMDGGOBGSA-N. The full InChI is InChI=1S/C13H13N3OS/c1-2-11(17)14-13-16-15-12(18-13)9-8-10-6-4-3-5-7-10/h3-9H,2H2,1H3,(H,14,16,17)/b9-8+.
What are the key properties of N-[5-[(E)-2-phenylethenyl]-1,3,4-thiadiazol-2-yl]propanamide?
N-[5-[(E)-2-phenylethenyl]-1,3,4-thiadiazol-2-yl]propanamide has a molecular weight of 259.33 g/mol, XLogP of 3.06, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(E)-2-phenylethenyl]-1,3,4-thiadiazol-2-yl]propanamide is sourced from PubChem (CID 6148190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).