1-(1,3-benzothiazol-2-yl)-1-(furan-2-yl)but-3-en-1-ol;1-(1,3-benzothiazol-2-yl)-1-naphthalen-1-ylbut-3-en-1-ol;1-(1,3-benzothiazol-2-yl)-1-pyridin-3-ylbut-3-en-1-ol

C52H44N4O4S3 — CID 162054725

IUPAC1-(1,3-benzothiazol-2-yl)-1-(furan-2-yl)but-3-en-1-ol;1-(1,3-benzothiazol-2-yl)-1-naphthalen-1-ylbut-3-en-1-ol;1-(1,3-benzothiazol-2-yl)-1-pyridin-3-ylbut-3-en-1-ol
SMILESC=CCC(O)(c1cccnc1)c1nc2ccccc2s1.C=CCC(O)(c1ccco1)c1nc2ccccc2s1.C=CCC(O)(c1nc2ccccc2s1)c1cccc2ccccc12
InChIInChI=1S/C21H17NOS.C16H14N2OS.C15H13NO2S/c1-2-14-21(23,20-22-18-12-5-6-13-19(18)24-20)17-11-7-9-15-8-3-4-10-16(15)17;1-2-9-16(19,12-6-5-10-17-11-12)15-18-13-7-3-4-8-14(13)20-15;1-2-9-15(17,13-8-5-10-18-13)14-16-11-6-3-4-7-12(11)19-14/h2-13,23H,1,14H2;2-8,10-11,19H,1,9H2;2-8,10,17H,1,9H2
InChIKeyYZAHTMKVEHHREH-UHFFFAOYSA-N
MW885.15 g/mol
LogP12.47
Rot. Bonds12

About 1-(1,3-benzothiazol-2-yl)-1-(furan-2-yl)but-3-en-1-ol;1-(1,3-benzothiazol-2-yl)-1-naphthalen-1-ylbut-3-en-1-ol;1-(1,3-benzothiazol-2-yl)-1-pyridin-3-ylbut-3-en-1-ol

1-(1,3-benzothiazol-2-yl)-1-(furan-2-yl)but-3-en-1-ol;1-(1,3-benzothiazol-2-yl)-1-naphthalen-1-ylbut-3-en-1-ol;1-(1,3-benzothiazol-2-yl)-1-pyridin-3-ylbut-3-en-1-ol (PubChem CID 162054725) has the molecular formula C52H44N4O4S3 and a molecular weight of 885.15 g/mol. Its IUPAC name is 1-(1,3-benzothiazol-2-yl)-1-(furan-2-yl)but-3-en-1-ol;1-(1,3-benzothiazol-2-yl)-1-naphthalen-1-ylbut-3-en-1-ol;1-(1,3-benzothiazol-2-yl)-1-pyridin-3-ylbut-3-en-1-ol.

Molecular Properties

Compound Name1-(1,3-benzothiazol-2-yl)-1-(furan-2-yl)but-3-en-1-ol;1-(1,3-benzothiazol-2-yl)-1-naphthalen-1-ylbut-3-en-1-ol;1-(1,3-benzothiazol-2-yl)-1-pyridin-3-ylbut-3-en-1-ol
PubChem CID162054725
Molecular FormulaC52H44N4O4S3
Molecular Weight885.15 g/mol
Exact Mass884.25
IUPAC Name1-(1,3-benzothiazol-2-yl)-1-(furan-2-yl)but-3-en-1-ol;1-(1,3-benzothiazol-2-yl)-1-naphthalen-1-ylbut-3-en-1-ol;1-(1,3-benzothiazol-2-yl)-1-pyridin-3-ylbut-3-en-1-ol
SMILESC=CCC(O)(c1cccnc1)c1nc2ccccc2s1.C=CCC(O)(c1ccco1)c1nc2ccccc2s1.C=CCC(O)(c1nc2ccccc2s1)c1cccc2ccccc12
InChIInChI=1S/C21H17NOS.C16H14N2OS.C15H13NO2S/c1-2-14-21(23,20-22-18-12-5-6-13-19(18)24-20)17-11-7-9-15-8-3-4-10-16(15)17;1-2-9-16(19,12-6-5-10-17-11-12)15-18-13-7-3-4-8-14(13)20-15;1-2-9-15(17,13-8-5-10-18-13)14-16-11-6-3-4-7-12(11)19-14/h2-13,23H,1,14H2;2-8,10-11,19H,1,9H2;2-8,10,17H,1,9H2
InChIKeyYZAHTMKVEHHREH-UHFFFAOYSA-N
XLogP12.47
TPSA125.39 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500885.15
LogP ≤ 512.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 1-(1,3-benzothiazol-2-yl)-1-(furan-2-yl)but-3-en-1-ol;1-(1,3-benzothiazol-2-yl)-1-naphthalen-1-ylbut-3-en-1-ol;1-(1,3-benzothiazol-2-yl)-1-pyridin-3-ylbut-3-en-1-ol with MolForge

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Related Compounds

1-Methyl-2-(1-methylnaphthalen-2-yl)pyridin-1-ium;3-methyl-2-(2-methylphenyl)-1,3-benzothiazol-3-ium;1-methyl-2-(2-methylphenyl)indazol-1-ium;1-methyl-2-(2-methylphenyl)-6-phenylpyridin-1-ium;2-methyl-1-(2-methylphenyl)pyrazol-2-ium;[4-methyl-5-(1-methylquinolin-1-ium-2-yl)furan-2-yl]methanol
CID 158716968
2-(2,3-dimethylphenyl)-5-methylfuran;1-methyl-2,3-dihydronaphthalene;2-(5-methylfuran-2-yl)-1,3-benzothiazole;2-methyl-4-(5-methylfuran-2-yl)phenol;2-methyl-1-(3-methylphenyl)pyrrole;1-[(E)-prop-1-enyl]cyclopenta-1,3-diene
CID 167685024

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzothiazol-2-yl)-1-(furan-2-yl)but-3-en-1-ol;1-(1,3-benzothiazol-2-yl)-1-naphthalen-1-ylbut-3-en-1-ol;1-(1,3-benzothiazol-2-yl)-1-pyridin-3-ylbut-3-en-1-ol?
The IUPAC name of 1-(1,3-benzothiazol-2-yl)-1-(furan-2-yl)but-3-en-1-ol;1-(1,3-benzothiazol-2-yl)-1-naphthalen-1-ylbut-3-en-1-ol;1-(1,3-benzothiazol-2-yl)-1-pyridin-3-ylbut-3-en-1-ol (CID 162054725) is 1-(1,3-benzothiazol-2-yl)-1-(furan-2-yl)but-3-en-1-ol;1-(1,3-benzothiazol-2-yl)-1-naphthalen-1-ylbut-3-en-1-ol;1-(1,3-benzothiazol-2-yl)-1-pyridin-3-ylbut-3-en-1-ol.
What is the SMILES notation for 1-(1,3-benzothiazol-2-yl)-1-(furan-2-yl)but-3-en-1-ol;1-(1,3-benzothiazol-2-yl)-1-naphthalen-1-ylbut-3-en-1-ol;1-(1,3-benzothiazol-2-yl)-1-pyridin-3-ylbut-3-en-1-ol?
The canonical SMILES for 1-(1,3-benzothiazol-2-yl)-1-(furan-2-yl)but-3-en-1-ol;1-(1,3-benzothiazol-2-yl)-1-naphthalen-1-ylbut-3-en-1-ol;1-(1,3-benzothiazol-2-yl)-1-pyridin-3-ylbut-3-en-1-ol is C=CCC(O)(c1cccnc1)c1nc2ccccc2s1.C=CCC(O)(c1ccco1)c1nc2ccccc2s1.C=CCC(O)(c1nc2ccccc2s1)c1cccc2ccccc12.
What is the InChIKey of 1-(1,3-benzothiazol-2-yl)-1-(furan-2-yl)but-3-en-1-ol;1-(1,3-benzothiazol-2-yl)-1-naphthalen-1-ylbut-3-en-1-ol;1-(1,3-benzothiazol-2-yl)-1-pyridin-3-ylbut-3-en-1-ol?
The InChIKey is YZAHTMKVEHHREH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17NOS.C16H14N2OS.C15H13NO2S/c1-2-14-21(23,20-22-18-12-5-6-13-19(18)24-20)17-11-7-9-15-8-3-4-10-16(15)17;1-2-9-16(19,12-6-5-10-17-11-12)15-18-13-7-3-4-8-14(13)20-15;1-2-9-15(17,13-8-5-10-18-13)14-16-11-6-3-4-7-12(11)19-14/h2-13,23H,1,14H2;2-8,10-11,19H,1,9H2;2-8,10,17H,1,9H2.
What are the key properties of 1-(1,3-benzothiazol-2-yl)-1-(furan-2-yl)but-3-en-1-ol;1-(1,3-benzothiazol-2-yl)-1-naphthalen-1-ylbut-3-en-1-ol;1-(1,3-benzothiazol-2-yl)-1-pyridin-3-ylbut-3-en-1-ol?
1-(1,3-benzothiazol-2-yl)-1-(furan-2-yl)but-3-en-1-ol;1-(1,3-benzothiazol-2-yl)-1-naphthalen-1-ylbut-3-en-1-ol;1-(1,3-benzothiazol-2-yl)-1-pyridin-3-ylbut-3-en-1-ol has a molecular weight of 885.15 g/mol, XLogP of 12.47, 12 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzothiazol-2-yl)-1-(furan-2-yl)but-3-en-1-ol;1-(1,3-benzothiazol-2-yl)-1-naphthalen-1-ylbut-3-en-1-ol;1-(1,3-benzothiazol-2-yl)-1-pyridin-3-ylbut-3-en-1-ol is sourced from PubChem (CID 162054725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).