2-[[4,5-bis(1,3-benzodioxol-5-yl)-1,3-oxazol-2-yl]sulfanyl]butanoic acid

C21H17NO7S — CID 21408924

IUPAC2-[[4,5-bis(1,3-benzodioxol-5-yl)-1,3-oxazol-2-yl]sulfanyl]butanoic acid
SMILESCCC(Sc1nc(-c2ccc3c(c2)OCO3)c(-c2ccc3c(c2)OCO3)o1)C(=O)O
InChIInChI=1S/C21H17NO7S/c1-2-17(20(23)24)30-21-22-18(11-3-5-13-15(7-11)27-9-25-13)19(29-21)12-4-6-14-16(8-12)28-10-26-14/h3-8,17H,2,9-10H2,1H3,(H,23,24)
InChIKeyNEAHZEPGHQAKLE-UHFFFAOYSA-N
MW427.43 g/mol
LogP4.42
Rot. Bonds6

About 2-[[4,5-bis(1,3-benzodioxol-5-yl)-1,3-oxazol-2-yl]sulfanyl]butanoic acid

2-[[4,5-bis(1,3-benzodioxol-5-yl)-1,3-oxazol-2-yl]sulfanyl]butanoic acid (PubChem CID 21408924) has the molecular formula C21H17NO7S and a molecular weight of 427.43 g/mol. Its IUPAC name is 2-[[4,5-bis(1,3-benzodioxol-5-yl)-1,3-oxazol-2-yl]sulfanyl]butanoic acid.

Molecular Properties

Compound Name2-[[4,5-bis(1,3-benzodioxol-5-yl)-1,3-oxazol-2-yl]sulfanyl]butanoic acid
PubChem CID21408924
Molecular FormulaC21H17NO7S
Molecular Weight427.43 g/mol
Exact Mass427.07
IUPAC Name2-[[4,5-bis(1,3-benzodioxol-5-yl)-1,3-oxazol-2-yl]sulfanyl]butanoic acid
SMILESCCC(Sc1nc(-c2ccc3c(c2)OCO3)c(-c2ccc3c(c2)OCO3)o1)C(=O)O
InChIInChI=1S/C21H17NO7S/c1-2-17(20(23)24)30-21-22-18(11-3-5-13-15(7-11)27-9-25-13)19(29-21)12-4-6-14-16(8-12)28-10-26-14/h3-8,17H,2,9-10H2,1H3,(H,23,24)
InChIKeyNEAHZEPGHQAKLE-UHFFFAOYSA-N
XLogP4.42
TPSA100.25 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.43
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[[4,5-bis(1,3-benzodioxol-5-yl)-1,3-oxazol-2-yl]sulfanyl]butanoic acid with MolForge

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Related Compounds

2-([1,3]dioxolo[4,5-g]isoquinolin-5-ylsulfanyl)butanoic acid
CID 106536865
2-[[4,5-bis(4-chlorophenyl)-1,3-oxazol-2-yl]sulfanyl]-3-methylbutanoic acid
CID 21408669
2-[[2-(1,3-benzodioxol-5-yl)-5,5-dimethyl-1,3-dioxan-2-yl]methylsulfanyl]butanoic acid
CID 67270818
4-(1,3-benzodioxol-5-yl)-2-methyl-1H-imidazole-5-carboxylic acid
CID 82295008
4-(1,3-benzodioxol-5-yl)-2-chloro-5-(3-chlorophenyl)-1,3-oxazole
CID 21409146
2-[5-(1,3-benzodioxol-5-yl)-3-methyl-1,2-oxazol-4-yl]acetic acid
CID 82302087
N-(1,3-benzodioxol-5-yl)-2-phenylsulfanylbutanamide
CID 23886320
2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(2R)-butan-2-yl]acetamide
CID 7457667
2-[1,3-benzodioxol-5-yl(hydroxy)methyl]butanoic acid
CID 62399238
N-(1,3-benzodioxol-5-yl)-2-[[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]butanamide
CID 23970318
N-[3-(1,3-benzodioxol-5-yl)-5-ethyl-1H-pyrazol-4-yl]-2-methylpropanamide
CID 42685984
methyl (2R)-2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoate
CID 9361963

Frequently Asked Questions

What is the IUPAC name of 2-[[4,5-bis(1,3-benzodioxol-5-yl)-1,3-oxazol-2-yl]sulfanyl]butanoic acid?
The IUPAC name of 2-[[4,5-bis(1,3-benzodioxol-5-yl)-1,3-oxazol-2-yl]sulfanyl]butanoic acid (CID 21408924) is 2-[[4,5-bis(1,3-benzodioxol-5-yl)-1,3-oxazol-2-yl]sulfanyl]butanoic acid.
What is the SMILES notation for 2-[[4,5-bis(1,3-benzodioxol-5-yl)-1,3-oxazol-2-yl]sulfanyl]butanoic acid?
The canonical SMILES for 2-[[4,5-bis(1,3-benzodioxol-5-yl)-1,3-oxazol-2-yl]sulfanyl]butanoic acid is CCC(Sc1nc(-c2ccc3c(c2)OCO3)c(-c2ccc3c(c2)OCO3)o1)C(=O)O.
What is the InChIKey of 2-[[4,5-bis(1,3-benzodioxol-5-yl)-1,3-oxazol-2-yl]sulfanyl]butanoic acid?
The InChIKey is NEAHZEPGHQAKLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17NO7S/c1-2-17(20(23)24)30-21-22-18(11-3-5-13-15(7-11)27-9-25-13)19(29-21)12-4-6-14-16(8-12)28-10-26-14/h3-8,17H,2,9-10H2,1H3,(H,23,24).
What are the key properties of 2-[[4,5-bis(1,3-benzodioxol-5-yl)-1,3-oxazol-2-yl]sulfanyl]butanoic acid?
2-[[4,5-bis(1,3-benzodioxol-5-yl)-1,3-oxazol-2-yl]sulfanyl]butanoic acid has a molecular weight of 427.43 g/mol, XLogP of 4.42, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4,5-bis(1,3-benzodioxol-5-yl)-1,3-oxazol-2-yl]sulfanyl]butanoic acid is sourced from PubChem (CID 21408924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).