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

C20H17NO4S — CID 6273043

IUPAC2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-4-(3,4-dimethoxyphenyl)-1,3-thiazole
SMILESCOc1ccc(-c2csc(/C=C/c3ccc4c(c3)OCO4)n2)cc1OC
InChIInChI=1S/C20H17NO4S/c1-22-16-7-5-14(10-18(16)23-2)15-11-26-20(21-15)8-4-13-3-6-17-19(9-13)25-12-24-17/h3-11H,12H2,1-2H3/b8-4+
InChIKeyHWNNQAXBZWAVFI-XBXARRHUSA-N
MW367.43 g/mol
LogP4.73
Rot. Bonds5

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

2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-4-(3,4-dimethoxyphenyl)-1,3-thiazole (PubChem CID 6273043) has the molecular formula C20H17NO4S and a molecular weight of 367.43 g/mol. Its IUPAC name is 2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-4-(3,4-dimethoxyphenyl)-1,3-thiazole.

Molecular Properties

Compound Name2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-4-(3,4-dimethoxyphenyl)-1,3-thiazole
PubChem CID6273043
Molecular FormulaC20H17NO4S
Molecular Weight367.43 g/mol
Exact Mass367.09
IUPAC Name2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-4-(3,4-dimethoxyphenyl)-1,3-thiazole
SMILESCOc1ccc(-c2csc(/C=C/c3ccc4c(c3)OCO4)n2)cc1OC
InChIInChI=1S/C20H17NO4S/c1-22-16-7-5-14(10-18(16)23-2)15-11-26-20(21-15)8-4-13-3-6-17-19(9-13)25-12-24-17/h3-11H,12H2,1-2H3/b8-4+
InChIKeyHWNNQAXBZWAVFI-XBXARRHUSA-N
XLogP4.73
TPSA49.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.43
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-4-(3,4-dimethoxyphenyl)-1,3-thiazole?
The IUPAC name of 2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-4-(3,4-dimethoxyphenyl)-1,3-thiazole (CID 6273043) is 2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-4-(3,4-dimethoxyphenyl)-1,3-thiazole.
What is the SMILES notation for 2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-4-(3,4-dimethoxyphenyl)-1,3-thiazole?
The canonical SMILES for 2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-4-(3,4-dimethoxyphenyl)-1,3-thiazole is COc1ccc(-c2csc(/C=C/c3ccc4c(c3)OCO4)n2)cc1OC.
What is the InChIKey of 2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-4-(3,4-dimethoxyphenyl)-1,3-thiazole?
The InChIKey is HWNNQAXBZWAVFI-XBXARRHUSA-N. The full InChI is InChI=1S/C20H17NO4S/c1-22-16-7-5-14(10-18(16)23-2)15-11-26-20(21-15)8-4-13-3-6-17-19(9-13)25-12-24-17/h3-11H,12H2,1-2H3/b8-4+.
What are the key properties of 2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-4-(3,4-dimethoxyphenyl)-1,3-thiazole?
2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-4-(3,4-dimethoxyphenyl)-1,3-thiazole has a molecular weight of 367.43 g/mol, XLogP of 4.73, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-4-(3,4-dimethoxyphenyl)-1,3-thiazole is sourced from PubChem (CID 6273043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).