4-[[(E)-1-[5-(4-chloroanilino)-1,2,4-thiadiazol-3-yl]prop-1-en-2-yl]amino]butan-1-ol

C15H19ClN4OS — CID 21231006

IUPAC4-[[(E)-1-[5-(4-chloroanilino)-1,2,4-thiadiazol-3-yl]prop-1-en-2-yl]amino]butan-1-ol
SMILESC/C(=C\c1nsc(Nc2ccc(Cl)cc2)n1)NCCCCO
InChIInChI=1S/C15H19ClN4OS/c1-11(17-8-2-3-9-21)10-14-19-15(22-20-14)18-13-6-4-12(16)5-7-13/h4-7,10,17,21H,2-3,8-9H2,1H3,(H,18,19,20)/b11-10+
InChIKeyXXHHALBNQBNGDT-ZHACJKMWSA-N
MW338.86 g/mol
LogP3.66
Rot. Bonds8

About 4-[[(E)-1-[5-(4-chloroanilino)-1,2,4-thiadiazol-3-yl]prop-1-en-2-yl]amino]butan-1-ol

4-[[(E)-1-[5-(4-chloroanilino)-1,2,4-thiadiazol-3-yl]prop-1-en-2-yl]amino]butan-1-ol (PubChem CID 21231006) has the molecular formula C15H19ClN4OS and a molecular weight of 338.86 g/mol. Its IUPAC name is 4-[[(E)-1-[5-(4-chloroanilino)-1,2,4-thiadiazol-3-yl]prop-1-en-2-yl]amino]butan-1-ol.

Molecular Properties

Compound Name4-[[(E)-1-[5-(4-chloroanilino)-1,2,4-thiadiazol-3-yl]prop-1-en-2-yl]amino]butan-1-ol
PubChem CID21231006
Molecular FormulaC15H19ClN4OS
Molecular Weight338.86 g/mol
Exact Mass338.10
IUPAC Name4-[[(E)-1-[5-(4-chloroanilino)-1,2,4-thiadiazol-3-yl]prop-1-en-2-yl]amino]butan-1-ol
SMILESC/C(=C\c1nsc(Nc2ccc(Cl)cc2)n1)NCCCCO
InChIInChI=1S/C15H19ClN4OS/c1-11(17-8-2-3-9-21)10-14-19-15(22-20-14)18-13-6-4-12(16)5-7-13/h4-7,10,17,21H,2-3,8-9H2,1H3,(H,18,19,20)/b11-10+
InChIKeyXXHHALBNQBNGDT-ZHACJKMWSA-N
XLogP3.66
TPSA70.07 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.86
LogP ≤ 53.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[(E)-1-[5-(4-chloroanilino)-1,2,4-thiadiazol-3-yl]prop-1-en-2-yl]amino]butan-1-ol?
The IUPAC name of 4-[[(E)-1-[5-(4-chloroanilino)-1,2,4-thiadiazol-3-yl]prop-1-en-2-yl]amino]butan-1-ol (CID 21231006) is 4-[[(E)-1-[5-(4-chloroanilino)-1,2,4-thiadiazol-3-yl]prop-1-en-2-yl]amino]butan-1-ol.
What is the SMILES notation for 4-[[(E)-1-[5-(4-chloroanilino)-1,2,4-thiadiazol-3-yl]prop-1-en-2-yl]amino]butan-1-ol?
The canonical SMILES for 4-[[(E)-1-[5-(4-chloroanilino)-1,2,4-thiadiazol-3-yl]prop-1-en-2-yl]amino]butan-1-ol is C/C(=C\c1nsc(Nc2ccc(Cl)cc2)n1)NCCCCO.
What is the InChIKey of 4-[[(E)-1-[5-(4-chloroanilino)-1,2,4-thiadiazol-3-yl]prop-1-en-2-yl]amino]butan-1-ol?
The InChIKey is XXHHALBNQBNGDT-ZHACJKMWSA-N. The full InChI is InChI=1S/C15H19ClN4OS/c1-11(17-8-2-3-9-21)10-14-19-15(22-20-14)18-13-6-4-12(16)5-7-13/h4-7,10,17,21H,2-3,8-9H2,1H3,(H,18,19,20)/b11-10+.
What are the key properties of 4-[[(E)-1-[5-(4-chloroanilino)-1,2,4-thiadiazol-3-yl]prop-1-en-2-yl]amino]butan-1-ol?
4-[[(E)-1-[5-(4-chloroanilino)-1,2,4-thiadiazol-3-yl]prop-1-en-2-yl]amino]butan-1-ol has a molecular weight of 338.86 g/mol, XLogP of 3.66, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(E)-1-[5-(4-chloroanilino)-1,2,4-thiadiazol-3-yl]prop-1-en-2-yl]amino]butan-1-ol is sourced from PubChem (CID 21231006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).