6-[[5-[(1Z)-3-(3-fluorophenyl)buta-1,3-dienyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1,3-benzothiazole

C20H15FN4S2 — CID 143662914

IUPAC6-[[5-[(1Z)-3-(3-fluorophenyl)buta-1,3-dienyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1,3-benzothiazole
SMILESC=C(/C=C\c1nnc(Sc2ccc3ncsc3c2)n1C)c1cccc(F)c1
InChIInChI=1S/C20H15FN4S2/c1-13(14-4-3-5-15(21)10-14)6-9-19-23-24-20(25(19)2)27-16-7-8-17-18(11-16)26-12-22-17/h3-12H,1H2,2H3/b9-6-
InChIKeyIOEKKSPWPNSBOB-TWGQIWQCSA-N
MW394.50 g/mol
LogP5.44
Rot. Bonds5

About 6-[[5-[(1Z)-3-(3-fluorophenyl)buta-1,3-dienyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1,3-benzothiazole

6-[[5-[(1Z)-3-(3-fluorophenyl)buta-1,3-dienyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1,3-benzothiazole (PubChem CID 143662914) has the molecular formula C20H15FN4S2 and a molecular weight of 394.50 g/mol. Its IUPAC name is 6-[[5-[(1Z)-3-(3-fluorophenyl)buta-1,3-dienyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1,3-benzothiazole.

Molecular Properties

Compound Name6-[[5-[(1Z)-3-(3-fluorophenyl)buta-1,3-dienyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1,3-benzothiazole
PubChem CID143662914
Molecular FormulaC20H15FN4S2
Molecular Weight394.50 g/mol
Exact Mass394.07
IUPAC Name6-[[5-[(1Z)-3-(3-fluorophenyl)buta-1,3-dienyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1,3-benzothiazole
SMILESC=C(/C=C\c1nnc(Sc2ccc3ncsc3c2)n1C)c1cccc(F)c1
InChIInChI=1S/C20H15FN4S2/c1-13(14-4-3-5-15(21)10-14)6-9-19-23-24-20(25(19)2)27-16-7-8-17-18(11-16)26-12-22-17/h3-12H,1H2,2H3/b9-6-
InChIKeyIOEKKSPWPNSBOB-TWGQIWQCSA-N
XLogP5.44
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.50
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[[5-[(1Z)-3-(3-fluorophenyl)buta-1,3-dienyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1,3-benzothiazole?
The IUPAC name of 6-[[5-[(1Z)-3-(3-fluorophenyl)buta-1,3-dienyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1,3-benzothiazole (CID 143662914) is 6-[[5-[(1Z)-3-(3-fluorophenyl)buta-1,3-dienyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1,3-benzothiazole.
What is the SMILES notation for 6-[[5-[(1Z)-3-(3-fluorophenyl)buta-1,3-dienyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1,3-benzothiazole?
The canonical SMILES for 6-[[5-[(1Z)-3-(3-fluorophenyl)buta-1,3-dienyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1,3-benzothiazole is C=C(/C=C\c1nnc(Sc2ccc3ncsc3c2)n1C)c1cccc(F)c1.
What is the InChIKey of 6-[[5-[(1Z)-3-(3-fluorophenyl)buta-1,3-dienyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1,3-benzothiazole?
The InChIKey is IOEKKSPWPNSBOB-TWGQIWQCSA-N. The full InChI is InChI=1S/C20H15FN4S2/c1-13(14-4-3-5-15(21)10-14)6-9-19-23-24-20(25(19)2)27-16-7-8-17-18(11-16)26-12-22-17/h3-12H,1H2,2H3/b9-6-.
What are the key properties of 6-[[5-[(1Z)-3-(3-fluorophenyl)buta-1,3-dienyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1,3-benzothiazole?
6-[[5-[(1Z)-3-(3-fluorophenyl)buta-1,3-dienyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1,3-benzothiazole has a molecular weight of 394.50 g/mol, XLogP of 5.44, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[5-[(1Z)-3-(3-fluorophenyl)buta-1,3-dienyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1,3-benzothiazole is sourced from PubChem (CID 143662914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).