2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-4-(4-fluorophenyl)-1,3-thiazole

C18H12FNO2S — CID 6223806

IUPAC2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-4-(4-fluorophenyl)-1,3-thiazole
SMILESFc1ccc(-c2csc(/C=C/c3ccc4c(c3)OCO4)n2)cc1
InChIInChI=1S/C18H12FNO2S/c19-14-5-3-13(4-6-14)15-10-23-18(20-15)8-2-12-1-7-16-17(9-12)22-11-21-16/h1-10H,11H2/b8-2+
InChIKeyVTPIBJKJYBAMJY-KRXBUXKQSA-N
MW325.36 g/mol
LogP4.85
Rot. Bonds3

About 2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-4-(4-fluorophenyl)-1,3-thiazole

2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-4-(4-fluorophenyl)-1,3-thiazole (PubChem CID 6223806) has the molecular formula C18H12FNO2S and a molecular weight of 325.36 g/mol. Its IUPAC name is 2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-4-(4-fluorophenyl)-1,3-thiazole.

Molecular Properties

Compound Name2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-4-(4-fluorophenyl)-1,3-thiazole
PubChem CID6223806
Molecular FormulaC18H12FNO2S
Molecular Weight325.36 g/mol
Exact Mass325.06
IUPAC Name2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-4-(4-fluorophenyl)-1,3-thiazole
SMILESFc1ccc(-c2csc(/C=C/c3ccc4c(c3)OCO4)n2)cc1
InChIInChI=1S/C18H12FNO2S/c19-14-5-3-13(4-6-14)15-10-23-18(20-15)8-2-12-1-7-16-17(9-12)22-11-21-16/h1-10H,11H2/b8-2+
InChIKeyVTPIBJKJYBAMJY-KRXBUXKQSA-N
XLogP4.85
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.36
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-Benzo(1,3)dioxol-5-yl-thiazol-2-ylamine
CID 727580
2-(1,3-Benzodioxol-5-yl)-1,3-benzothiazole
CID 781196
4-(4-Benzo[1,3]dioxol-5-yl-thiazol-2-yl)-5-methylsulfanyl-thiophene-2-carboxamidine
CID 10248900
5-Fluoro-2-[3-methoxy-4-(methoxymethoxy)phenyl]-1,3-benzothiazole
CID 11645421
2-(1,3-Benzodioxol-5-yl)-5-fluoro-1,3-benzothiazole
CID 11694720
4-(3-Methoxyphenyl)-2-phenyl-1,3-thiazole
CID 18731901
2,4-Bis(3-Methoxyphenyl)Thiazole
CID 24431784
2-[4-(1,3-Benzodioxol-5-yl)-1,3-thiazol-2-yl]-5-phenyl-2,4-pentadienenitrile
CID 1352093
(2-phenyl-1,3-thiazol-4-yl)methyl (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 2339979
4-(3,4-Dimethoxyphenyl)-2-thiophen-2-ylthiazole
CID 2507089
2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-4-(3,4-dimethoxyphenyl)-1,3-thiazole
CID 6273043
2-(3-Methoxyphenyl)-4-phenyl-1,3-thiazole
CID 8963350

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-4-(4-fluorophenyl)-1,3-thiazole?
The IUPAC name of 2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-4-(4-fluorophenyl)-1,3-thiazole (CID 6223806) is 2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-4-(4-fluorophenyl)-1,3-thiazole.
What is the SMILES notation for 2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-4-(4-fluorophenyl)-1,3-thiazole?
The canonical SMILES for 2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-4-(4-fluorophenyl)-1,3-thiazole is Fc1ccc(-c2csc(/C=C/c3ccc4c(c3)OCO4)n2)cc1.
What is the InChIKey of 2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-4-(4-fluorophenyl)-1,3-thiazole?
The InChIKey is VTPIBJKJYBAMJY-KRXBUXKQSA-N. The full InChI is InChI=1S/C18H12FNO2S/c19-14-5-3-13(4-6-14)15-10-23-18(20-15)8-2-12-1-7-16-17(9-12)22-11-21-16/h1-10H,11H2/b8-2+.
What are the key properties of 2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-4-(4-fluorophenyl)-1,3-thiazole?
2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-4-(4-fluorophenyl)-1,3-thiazole has a molecular weight of 325.36 g/mol, XLogP of 4.85, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-4-(4-fluorophenyl)-1,3-thiazole is sourced from PubChem (CID 6223806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).