4-[[2-[(2,6-dichlorobenzoyl)oxymethyl]-1,1,3-trioxo-4-propan-2-yl-1,2-benzothiazol-6-yl]oxy]butanoic acid

C22H21Cl2NO8S — CID 70044681

IUPAC4-[[2-[(2,6-dichlorobenzoyl)oxymethyl]-1,1,3-trioxo-4-propan-2-yl-1,2-benzothiazol-6-yl]oxy]butanoic acid
SMILESCC(C)c1cc(OCCCC(=O)O)cc2c1C(=O)N(COC(=O)c1c(Cl)cccc1Cl)S2(=O)=O
InChIInChI=1S/C22H21Cl2NO8S/c1-12(2)14-9-13(32-8-4-7-18(26)27)10-17-19(14)21(28)25(34(17,30)31)11-33-22(29)20-15(23)5-3-6-16(20)24/h3,5-6,9-10,12H,4,7-8,11H2,1-2H3,(H,26,27)
InChIKeyKMCFBYSYYLCQMM-UHFFFAOYSA-N
MW530.38 g/mol
LogP4.32
Rot. Bonds9

About 4-[[2-[(2,6-dichlorobenzoyl)oxymethyl]-1,1,3-trioxo-4-propan-2-yl-1,2-benzothiazol-6-yl]oxy]butanoic acid

4-[[2-[(2,6-dichlorobenzoyl)oxymethyl]-1,1,3-trioxo-4-propan-2-yl-1,2-benzothiazol-6-yl]oxy]butanoic acid (PubChem CID 70044681) has the molecular formula C22H21Cl2NO8S and a molecular weight of 530.38 g/mol. Its IUPAC name is 4-[[2-[(2,6-dichlorobenzoyl)oxymethyl]-1,1,3-trioxo-4-propan-2-yl-1,2-benzothiazol-6-yl]oxy]butanoic acid.

Molecular Properties

Compound Name4-[[2-[(2,6-dichlorobenzoyl)oxymethyl]-1,1,3-trioxo-4-propan-2-yl-1,2-benzothiazol-6-yl]oxy]butanoic acid
PubChem CID70044681
Molecular FormulaC22H21Cl2NO8S
Molecular Weight530.38 g/mol
Exact Mass529.04
IUPAC Name4-[[2-[(2,6-dichlorobenzoyl)oxymethyl]-1,1,3-trioxo-4-propan-2-yl-1,2-benzothiazol-6-yl]oxy]butanoic acid
SMILESCC(C)c1cc(OCCCC(=O)O)cc2c1C(=O)N(COC(=O)c1c(Cl)cccc1Cl)S2(=O)=O
InChIInChI=1S/C22H21Cl2NO8S/c1-12(2)14-9-13(32-8-4-7-18(26)27)10-17-19(14)21(28)25(34(17,30)31)11-33-22(29)20-15(23)5-3-6-16(20)24/h3,5-6,9-10,12H,4,7-8,11H2,1-2H3,(H,26,27)
InChIKeyKMCFBYSYYLCQMM-UHFFFAOYSA-N
XLogP4.32
TPSA127.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.38
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-[(2,6-dichlorobenzoyl)oxymethyl]-1,1,3-trioxo-4-propan-2-yl-1,2-benzothiazol-6-yl]oxy]butanoic acid?
The IUPAC name of 4-[[2-[(2,6-dichlorobenzoyl)oxymethyl]-1,1,3-trioxo-4-propan-2-yl-1,2-benzothiazol-6-yl]oxy]butanoic acid (CID 70044681) is 4-[[2-[(2,6-dichlorobenzoyl)oxymethyl]-1,1,3-trioxo-4-propan-2-yl-1,2-benzothiazol-6-yl]oxy]butanoic acid.
What is the SMILES notation for 4-[[2-[(2,6-dichlorobenzoyl)oxymethyl]-1,1,3-trioxo-4-propan-2-yl-1,2-benzothiazol-6-yl]oxy]butanoic acid?
The canonical SMILES for 4-[[2-[(2,6-dichlorobenzoyl)oxymethyl]-1,1,3-trioxo-4-propan-2-yl-1,2-benzothiazol-6-yl]oxy]butanoic acid is CC(C)c1cc(OCCCC(=O)O)cc2c1C(=O)N(COC(=O)c1c(Cl)cccc1Cl)S2(=O)=O.
What is the InChIKey of 4-[[2-[(2,6-dichlorobenzoyl)oxymethyl]-1,1,3-trioxo-4-propan-2-yl-1,2-benzothiazol-6-yl]oxy]butanoic acid?
The InChIKey is KMCFBYSYYLCQMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21Cl2NO8S/c1-12(2)14-9-13(32-8-4-7-18(26)27)10-17-19(14)21(28)25(34(17,30)31)11-33-22(29)20-15(23)5-3-6-16(20)24/h3,5-6,9-10,12H,4,7-8,11H2,1-2H3,(H,26,27).
What are the key properties of 4-[[2-[(2,6-dichlorobenzoyl)oxymethyl]-1,1,3-trioxo-4-propan-2-yl-1,2-benzothiazol-6-yl]oxy]butanoic acid?
4-[[2-[(2,6-dichlorobenzoyl)oxymethyl]-1,1,3-trioxo-4-propan-2-yl-1,2-benzothiazol-6-yl]oxy]butanoic acid has a molecular weight of 530.38 g/mol, XLogP of 4.32, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[(2,6-dichlorobenzoyl)oxymethyl]-1,1,3-trioxo-4-propan-2-yl-1,2-benzothiazol-6-yl]oxy]butanoic acid is sourced from PubChem (CID 70044681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).