2-(6-bromo-1,3-benzodioxol-5-yl)-3-(4-methylphenyl)-1,3-thiazolidin-4-one

C17H14BrNO3S — CID 4194184

IUPAC2-(6-bromo-1,3-benzodioxol-5-yl)-3-(4-methylphenyl)-1,3-thiazolidin-4-one
SMILESCc1ccc(N2C(=O)CSC2c2cc3c(cc2Br)OCO3)cc1
InChIInChI=1S/C17H14BrNO3S/c1-10-2-4-11(5-3-10)19-16(20)8-23-17(19)12-6-14-15(7-13(12)18)22-9-21-14/h2-7,17H,8-9H2,1H3
InChIKeyKAUBZNMCXITYIW-UHFFFAOYSA-N
MW392.27 g/mol
LogP4.26
Rot. Bonds2

About 2-(6-bromo-1,3-benzodioxol-5-yl)-3-(4-methylphenyl)-1,3-thiazolidin-4-one

2-(6-bromo-1,3-benzodioxol-5-yl)-3-(4-methylphenyl)-1,3-thiazolidin-4-one (PubChem CID 4194184) has the molecular formula C17H14BrNO3S and a molecular weight of 392.27 g/mol. Its IUPAC name is 2-(6-bromo-1,3-benzodioxol-5-yl)-3-(4-methylphenyl)-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name2-(6-bromo-1,3-benzodioxol-5-yl)-3-(4-methylphenyl)-1,3-thiazolidin-4-one
PubChem CID4194184
Molecular FormulaC17H14BrNO3S
Molecular Weight392.27 g/mol
Exact Mass390.99
IUPAC Name2-(6-bromo-1,3-benzodioxol-5-yl)-3-(4-methylphenyl)-1,3-thiazolidin-4-one
SMILESCc1ccc(N2C(=O)CSC2c2cc3c(cc2Br)OCO3)cc1
InChIInChI=1S/C17H14BrNO3S/c1-10-2-4-11(5-3-10)19-16(20)8-23-17(19)12-6-14-15(7-13(12)18)22-9-21-14/h2-7,17H,8-9H2,1H3
InChIKeyKAUBZNMCXITYIW-UHFFFAOYSA-N
XLogP4.26
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.27
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-Benzo[1,3]dioxol-5-yl-3-(4-methoxy-phenyl)-thiazolidin-4-one
CID 653068
2-(1,3-Benzodioxol-5-yl)-3-(4-methylphenyl)-1,3-thiazolidin-4-one
CID 2860307
2-(1,3-Benzodioxol-5-yl)-3-(4-fluorophenyl)-1,3-thiazolidin-4-one
CID 600748
3-[(6-Bromo-1,3-benzodioxol-5-yl)methyl]-1,3-benzoxazol-2-one
CID 2992132
2-(1,3-Benzodioxol-5-yl)-3-(2,4-difluorophenyl)-1,3-thiazolidin-4-one
CID 4106887
2-(6-Bromo-1,3-benzodioxol-5-yl)-3-(2-fluorophenyl)-1,3-thiazolidin-4-one
CID 6616100
N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-N-(2-ethynylphenyl)-2,2,2-trifluoroacetamide
CID 164678802
(5Z)-5-[(6-Bromo-2H-1,3-benzodioxol-5-YL)methylidene]-3-phenyl-1,3-thiazolidine-2,4-dione
CID 2251816
2-(1,3-Benzodioxol-5-yl)-3-(3,4-dimethoxyphenyl)-1,3-thiazolidin-4-one
CID 3574454
2-(6-Bromo-1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)-1,3-thiazolidin-4-one
CID 4194181
2-(6-Bromo-1,3-benzodioxol-5-yl)-3-phenyl-1,3-thiazolidin-4-one
CID 4194182
2-(6-Bromo-2H-1,3-benzodioxol-5-YL)-3-(3-methylphenyl)-1,3-thiazolidin-4-one
CID 4194188

Frequently Asked Questions

What is the IUPAC name of 2-(6-bromo-1,3-benzodioxol-5-yl)-3-(4-methylphenyl)-1,3-thiazolidin-4-one?
The IUPAC name of 2-(6-bromo-1,3-benzodioxol-5-yl)-3-(4-methylphenyl)-1,3-thiazolidin-4-one (CID 4194184) is 2-(6-bromo-1,3-benzodioxol-5-yl)-3-(4-methylphenyl)-1,3-thiazolidin-4-one.
What is the SMILES notation for 2-(6-bromo-1,3-benzodioxol-5-yl)-3-(4-methylphenyl)-1,3-thiazolidin-4-one?
The canonical SMILES for 2-(6-bromo-1,3-benzodioxol-5-yl)-3-(4-methylphenyl)-1,3-thiazolidin-4-one is Cc1ccc(N2C(=O)CSC2c2cc3c(cc2Br)OCO3)cc1.
What is the InChIKey of 2-(6-bromo-1,3-benzodioxol-5-yl)-3-(4-methylphenyl)-1,3-thiazolidin-4-one?
The InChIKey is KAUBZNMCXITYIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrNO3S/c1-10-2-4-11(5-3-10)19-16(20)8-23-17(19)12-6-14-15(7-13(12)18)22-9-21-14/h2-7,17H,8-9H2,1H3.
What are the key properties of 2-(6-bromo-1,3-benzodioxol-5-yl)-3-(4-methylphenyl)-1,3-thiazolidin-4-one?
2-(6-bromo-1,3-benzodioxol-5-yl)-3-(4-methylphenyl)-1,3-thiazolidin-4-one has a molecular weight of 392.27 g/mol, XLogP of 4.26, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-bromo-1,3-benzodioxol-5-yl)-3-(4-methylphenyl)-1,3-thiazolidin-4-one is sourced from PubChem (CID 4194184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).