1-[4-[4-[(1Z)-buta-1,3-dienyl]-5-methyl-1H-pyrrol-3-yl]-1,3-thiazol-2-yl]-N-[(E)-2-fluoroprop-1-enyl]butan-1-imine

C19H22FN3S — CID 156716502

IUPAC1-[4-[4-[(1Z)-buta-1,3-dienyl]-5-methyl-1H-pyrrol-3-yl]-1,3-thiazol-2-yl]-N-[(E)-2-fluoroprop-1-enyl]butan-1-imine
SMILESC=C/C=C\c1c(-c2csc(/C(CCC)=N/C=C(\C)F)n2)c[nH]c1C
InChIInChI=1S/C19H22FN3S/c1-5-7-9-15-14(4)21-11-16(15)18-12-24-19(23-18)17(8-6-2)22-10-13(3)20/h5,7,9-12,21H,1,6,8H2,2-4H3/b9-7-,13-10+,22-17+
InChIKeyOUNCNRYZKFPVSK-HDYNWDCMSA-N
MW343.47 g/mol
LogP6.07
Rot. Bonds7

About 1-[4-[4-[(1Z)-buta-1,3-dienyl]-5-methyl-1H-pyrrol-3-yl]-1,3-thiazol-2-yl]-N-[(E)-2-fluoroprop-1-enyl]butan-1-imine

1-[4-[4-[(1Z)-buta-1,3-dienyl]-5-methyl-1H-pyrrol-3-yl]-1,3-thiazol-2-yl]-N-[(E)-2-fluoroprop-1-enyl]butan-1-imine (PubChem CID 156716502) has the molecular formula C19H22FN3S and a molecular weight of 343.47 g/mol. Its IUPAC name is 1-[4-[4-[(1Z)-buta-1,3-dienyl]-5-methyl-1H-pyrrol-3-yl]-1,3-thiazol-2-yl]-N-[(E)-2-fluoroprop-1-enyl]butan-1-imine.

Molecular Properties

Compound Name1-[4-[4-[(1Z)-buta-1,3-dienyl]-5-methyl-1H-pyrrol-3-yl]-1,3-thiazol-2-yl]-N-[(E)-2-fluoroprop-1-enyl]butan-1-imine
PubChem CID156716502
Molecular FormulaC19H22FN3S
Molecular Weight343.47 g/mol
Exact Mass343.15
IUPAC Name1-[4-[4-[(1Z)-buta-1,3-dienyl]-5-methyl-1H-pyrrol-3-yl]-1,3-thiazol-2-yl]-N-[(E)-2-fluoroprop-1-enyl]butan-1-imine
SMILESC=C/C=C\c1c(-c2csc(/C(CCC)=N/C=C(\C)F)n2)c[nH]c1C
InChIInChI=1S/C19H22FN3S/c1-5-7-9-15-14(4)21-11-16(15)18-12-24-19(23-18)17(8-6-2)22-10-13(3)20/h5,7,9-12,21H,1,6,8H2,2-4H3/b9-7-,13-10+,22-17+
InChIKeyOUNCNRYZKFPVSK-HDYNWDCMSA-N
XLogP6.07
TPSA41.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.47
LogP ≤ 56.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[(1Z)-buta-1,3-dienyl]-5-methyl-1H-pyrrol-3-yl]-1,3-thiazol-2-yl]-N-[(E)-2-fluoroprop-1-enyl]butan-1-imine?
The IUPAC name of 1-[4-[4-[(1Z)-buta-1,3-dienyl]-5-methyl-1H-pyrrol-3-yl]-1,3-thiazol-2-yl]-N-[(E)-2-fluoroprop-1-enyl]butan-1-imine (CID 156716502) is 1-[4-[4-[(1Z)-buta-1,3-dienyl]-5-methyl-1H-pyrrol-3-yl]-1,3-thiazol-2-yl]-N-[(E)-2-fluoroprop-1-enyl]butan-1-imine.
What is the SMILES notation for 1-[4-[4-[(1Z)-buta-1,3-dienyl]-5-methyl-1H-pyrrol-3-yl]-1,3-thiazol-2-yl]-N-[(E)-2-fluoroprop-1-enyl]butan-1-imine?
The canonical SMILES for 1-[4-[4-[(1Z)-buta-1,3-dienyl]-5-methyl-1H-pyrrol-3-yl]-1,3-thiazol-2-yl]-N-[(E)-2-fluoroprop-1-enyl]butan-1-imine is C=C/C=C\c1c(-c2csc(/C(CCC)=N/C=C(\C)F)n2)c[nH]c1C.
What is the InChIKey of 1-[4-[4-[(1Z)-buta-1,3-dienyl]-5-methyl-1H-pyrrol-3-yl]-1,3-thiazol-2-yl]-N-[(E)-2-fluoroprop-1-enyl]butan-1-imine?
The InChIKey is OUNCNRYZKFPVSK-HDYNWDCMSA-N. The full InChI is InChI=1S/C19H22FN3S/c1-5-7-9-15-14(4)21-11-16(15)18-12-24-19(23-18)17(8-6-2)22-10-13(3)20/h5,7,9-12,21H,1,6,8H2,2-4H3/b9-7-,13-10+,22-17+.
What are the key properties of 1-[4-[4-[(1Z)-buta-1,3-dienyl]-5-methyl-1H-pyrrol-3-yl]-1,3-thiazol-2-yl]-N-[(E)-2-fluoroprop-1-enyl]butan-1-imine?
1-[4-[4-[(1Z)-buta-1,3-dienyl]-5-methyl-1H-pyrrol-3-yl]-1,3-thiazol-2-yl]-N-[(E)-2-fluoroprop-1-enyl]butan-1-imine has a molecular weight of 343.47 g/mol, XLogP of 6.07, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[(1Z)-buta-1,3-dienyl]-5-methyl-1H-pyrrol-3-yl]-1,3-thiazol-2-yl]-N-[(E)-2-fluoroprop-1-enyl]butan-1-imine is sourced from PubChem (CID 156716502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).