2-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1,3-thiazol-4-yl]acetic acid

C13H10ClNO4S — CID 43326566

IUPAC2-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1,3-thiazol-4-yl]acetic acid
SMILESO=C(O)Cc1csc(-c2cc(Cl)c3c(c2)OCCO3)n1
InChIInChI=1S/C13H10ClNO4S/c14-9-3-7(4-10-12(9)19-2-1-18-10)13-15-8(6-20-13)5-11(16)17/h3-4,6H,1-2,5H2,(H,16,17)
InChIKeyJPNONTWESPNZMC-UHFFFAOYSA-N
MW311.75 g/mol
LogP2.86
Rot. Bonds3

About 2-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1,3-thiazol-4-yl]acetic acid

2-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1,3-thiazol-4-yl]acetic acid (PubChem CID 43326566) has the molecular formula C13H10ClNO4S and a molecular weight of 311.75 g/mol. Its IUPAC name is 2-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1,3-thiazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1,3-thiazol-4-yl]acetic acid
PubChem CID43326566
Molecular FormulaC13H10ClNO4S
Molecular Weight311.75 g/mol
Exact Mass311.00
IUPAC Name2-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1,3-thiazol-4-yl]acetic acid
SMILESO=C(O)Cc1csc(-c2cc(Cl)c3c(c2)OCCO3)n1
InChIInChI=1S/C13H10ClNO4S/c14-9-3-7(4-10-12(9)19-2-1-18-10)13-15-8(6-20-13)5-11(16)17/h3-4,6H,1-2,5H2,(H,16,17)
InChIKeyJPNONTWESPNZMC-UHFFFAOYSA-N
XLogP2.86
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.75
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1,3-thiazol-4-yl]acetic acid with MolForge

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Related Compounds

2-amino-2-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1,3-thiazol-4-yl]acetic acid
CID 104527034
2-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]acetic acid
CID 43327447
2-[2-(7-bromo-1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]acetic acid
CID 43326631
(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]acetate
CID 18276287
2-[2-(3-chloro-4-methylphenyl)-1,3-thiazol-4-yl]acetic acid
CID 106817926
2-(7-chloro-1,3-benzodioxol-5-yl)-4-(chloromethyl)-1,3-thiazole
CID 43143705
2-[2-(3,4-dihydro-2H-chromen-6-yl)-1,3-thiazol-4-yl]acetic acid
CID 98019181
1-[2-(7-chloro-1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]ethanone
CID 64542813
N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]acetamide
CID 78864681
N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-(2-pyridin-3-yl-1,3-thiazol-4-yl)acetamide
CID 78867431
N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]acetamide
CID 78867437
2-[2-(3,4-difluorophenyl)-1,3-thiazol-4-yl]acetic acid
CID 43658690

Frequently Asked Questions

What is the IUPAC name of 2-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1,3-thiazol-4-yl]acetic acid?
The IUPAC name of 2-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1,3-thiazol-4-yl]acetic acid (CID 43326566) is 2-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1,3-thiazol-4-yl]acetic acid.
What is the SMILES notation for 2-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1,3-thiazol-4-yl]acetic acid?
The canonical SMILES for 2-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1,3-thiazol-4-yl]acetic acid is O=C(O)Cc1csc(-c2cc(Cl)c3c(c2)OCCO3)n1.
What is the InChIKey of 2-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1,3-thiazol-4-yl]acetic acid?
The InChIKey is JPNONTWESPNZMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClNO4S/c14-9-3-7(4-10-12(9)19-2-1-18-10)13-15-8(6-20-13)5-11(16)17/h3-4,6H,1-2,5H2,(H,16,17).
What are the key properties of 2-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1,3-thiazol-4-yl]acetic acid?
2-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1,3-thiazol-4-yl]acetic acid has a molecular weight of 311.75 g/mol, XLogP of 2.86, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1,3-thiazol-4-yl]acetic acid is sourced from PubChem (CID 43326566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).