2-[4-(1,3-benzodioxol-5-yl)-5-ethyl-2-oxo-1,3-thiazol-3-yl]acetic acid

C14H13NO5S — CID 82027984

IUPAC2-[4-(1,3-benzodioxol-5-yl)-5-ethyl-2-oxo-1,3-thiazol-3-yl]acetic acid
SMILESCCc1sc(=O)n(CC(=O)O)c1-c1ccc2c(c1)OCO2
InChIInChI=1S/C14H13NO5S/c1-2-11-13(15(6-12(16)17)14(18)21-11)8-3-4-9-10(5-8)20-7-19-9/h3-5H,2,6-7H2,1H3,(H,16,17)
InChIKeyDPGAZSWTWQRZEL-UHFFFAOYSA-N
MW307.33 g/mol
LogP1.95
Rot. Bonds4

About 2-[4-(1,3-benzodioxol-5-yl)-5-ethyl-2-oxo-1,3-thiazol-3-yl]acetic acid

2-[4-(1,3-benzodioxol-5-yl)-5-ethyl-2-oxo-1,3-thiazol-3-yl]acetic acid (PubChem CID 82027984) has the molecular formula C14H13NO5S and a molecular weight of 307.33 g/mol. Its IUPAC name is 2-[4-(1,3-benzodioxol-5-yl)-5-ethyl-2-oxo-1,3-thiazol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(1,3-benzodioxol-5-yl)-5-ethyl-2-oxo-1,3-thiazol-3-yl]acetic acid
PubChem CID82027984
Molecular FormulaC14H13NO5S
Molecular Weight307.33 g/mol
Exact Mass307.05
IUPAC Name2-[4-(1,3-benzodioxol-5-yl)-5-ethyl-2-oxo-1,3-thiazol-3-yl]acetic acid
SMILESCCc1sc(=O)n(CC(=O)O)c1-c1ccc2c(c1)OCO2
InChIInChI=1S/C14H13NO5S/c1-2-11-13(15(6-12(16)17)14(18)21-11)8-3-4-9-10(5-8)20-7-19-9/h3-5H,2,6-7H2,1H3,(H,16,17)
InChIKeyDPGAZSWTWQRZEL-UHFFFAOYSA-N
XLogP1.95
TPSA77.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.33
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-(4-chlorophenyl)-5-ethyl-2-oxo-1,3-thiazol-3-yl]acetic acid
CID 82027973
2-[5-ethyl-2-oxo-4-(4-propoxyphenyl)-1,3-thiazol-3-yl]acetic acid
CID 92936565
6-(1,3-benzodioxol-5-yl)-2-ethyl-3-phenylimidazo[2,1-b][1,3]thiazole-5-carbaldehyde
CID 39198909
5-(1,3-benzodioxol-5-yl)-1-ethyltriazole-4-carboxylic acid
CID 82207174
2-[2-ethyl-3-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)imidazo[2,1-b][1,3]thiazol-6-yl]acetic acid
CID 82035729
2-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]acetic acid
CID 43327447
5-(1,3-benzodioxol-5-yl)-1-propyltriazole-4-carboxylic acid
CID 82204853
ethyl 2-[2-(1,3-benzodioxol-5-yl)-4,5-diphenylimidazol-1-yl]acetate
CID 3271634
2-[2-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]indol-1-yl]acetic acid
CID 56770475
5-chloro-1,3-benzodioxole;propanoic acid
CID 67761834
3-(3-aminopropyl)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-1,3-thiazol-2-one
CID 92936520
[3-(1,3-benzodioxol-5-yl)-2-methylimidazo[2,1-b][1,3]thiazol-6-yl]methanol
CID 82062099

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,3-benzodioxol-5-yl)-5-ethyl-2-oxo-1,3-thiazol-3-yl]acetic acid?
The IUPAC name of 2-[4-(1,3-benzodioxol-5-yl)-5-ethyl-2-oxo-1,3-thiazol-3-yl]acetic acid (CID 82027984) is 2-[4-(1,3-benzodioxol-5-yl)-5-ethyl-2-oxo-1,3-thiazol-3-yl]acetic acid.
What is the SMILES notation for 2-[4-(1,3-benzodioxol-5-yl)-5-ethyl-2-oxo-1,3-thiazol-3-yl]acetic acid?
The canonical SMILES for 2-[4-(1,3-benzodioxol-5-yl)-5-ethyl-2-oxo-1,3-thiazol-3-yl]acetic acid is CCc1sc(=O)n(CC(=O)O)c1-c1ccc2c(c1)OCO2.
What is the InChIKey of 2-[4-(1,3-benzodioxol-5-yl)-5-ethyl-2-oxo-1,3-thiazol-3-yl]acetic acid?
The InChIKey is DPGAZSWTWQRZEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO5S/c1-2-11-13(15(6-12(16)17)14(18)21-11)8-3-4-9-10(5-8)20-7-19-9/h3-5H,2,6-7H2,1H3,(H,16,17).
What are the key properties of 2-[4-(1,3-benzodioxol-5-yl)-5-ethyl-2-oxo-1,3-thiazol-3-yl]acetic acid?
2-[4-(1,3-benzodioxol-5-yl)-5-ethyl-2-oxo-1,3-thiazol-3-yl]acetic acid has a molecular weight of 307.33 g/mol, XLogP of 1.95, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,3-benzodioxol-5-yl)-5-ethyl-2-oxo-1,3-thiazol-3-yl]acetic acid is sourced from PubChem (CID 82027984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).