[1-chloro-3-oxo-4-(2-oxo-1,3-benzothiazol-3-yl)-2-(propoxymethyl)butan-2-yl] 2-(2-oxo-1,3-benzothiazol-3-yl)acetate

C24H23ClN2O6S2 — CID 4199742

IUPAC[1-chloro-3-oxo-4-(2-oxo-1,3-benzothiazol-3-yl)-2-(propoxymethyl)butan-2-yl] 2-(2-oxo-1,3-benzothiazol-3-yl)acetate
SMILESCCCOCC(CCl)(OC(=O)Cn1c(=O)sc2ccccc21)C(=O)Cn1c(=O)sc2ccccc21
InChIInChI=1S/C24H23ClN2O6S2/c1-2-11-32-15-24(14-25,20(28)12-26-16-7-3-5-9-18(16)34-22(26)30)33-21(29)13-27-17-8-4-6-10-19(17)35-23(27)31/h3-10H,2,11-15H2,1H3
InChIKeyDYUSTWSZAKRLLB-UHFFFAOYSA-N
MW535.04 g/mol
LogP3.66
Rot. Bonds11

About [1-chloro-3-oxo-4-(2-oxo-1,3-benzothiazol-3-yl)-2-(propoxymethyl)butan-2-yl] 2-(2-oxo-1,3-benzothiazol-3-yl)acetate

[1-chloro-3-oxo-4-(2-oxo-1,3-benzothiazol-3-yl)-2-(propoxymethyl)butan-2-yl] 2-(2-oxo-1,3-benzothiazol-3-yl)acetate (PubChem CID 4199742) has the molecular formula C24H23ClN2O6S2 and a molecular weight of 535.04 g/mol. Its IUPAC name is [1-chloro-3-oxo-4-(2-oxo-1,3-benzothiazol-3-yl)-2-(propoxymethyl)butan-2-yl] 2-(2-oxo-1,3-benzothiazol-3-yl)acetate.

Molecular Properties

Compound Name[1-chloro-3-oxo-4-(2-oxo-1,3-benzothiazol-3-yl)-2-(propoxymethyl)butan-2-yl] 2-(2-oxo-1,3-benzothiazol-3-yl)acetate
PubChem CID4199742
Molecular FormulaC24H23ClN2O6S2
Molecular Weight535.04 g/mol
Exact Mass534.07
IUPAC Name[1-chloro-3-oxo-4-(2-oxo-1,3-benzothiazol-3-yl)-2-(propoxymethyl)butan-2-yl] 2-(2-oxo-1,3-benzothiazol-3-yl)acetate
SMILESCCCOCC(CCl)(OC(=O)Cn1c(=O)sc2ccccc21)C(=O)Cn1c(=O)sc2ccccc21
InChIInChI=1S/C24H23ClN2O6S2/c1-2-11-32-15-24(14-25,20(28)12-26-16-7-3-5-9-18(16)34-22(26)30)33-21(29)13-27-17-8-4-6-10-19(17)35-23(27)31/h3-10H,2,11-15H2,1H3
InChIKeyDYUSTWSZAKRLLB-UHFFFAOYSA-N
XLogP3.66
TPSA96.60 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.04
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-chloro-3-oxo-4-(2-oxo-1,3-benzothiazol-3-yl)-2-(propoxymethyl)butan-2-yl] 2-(2-oxo-1,3-benzothiazol-3-yl)acetate?
The IUPAC name of [1-chloro-3-oxo-4-(2-oxo-1,3-benzothiazol-3-yl)-2-(propoxymethyl)butan-2-yl] 2-(2-oxo-1,3-benzothiazol-3-yl)acetate (CID 4199742) is [1-chloro-3-oxo-4-(2-oxo-1,3-benzothiazol-3-yl)-2-(propoxymethyl)butan-2-yl] 2-(2-oxo-1,3-benzothiazol-3-yl)acetate.
What is the SMILES notation for [1-chloro-3-oxo-4-(2-oxo-1,3-benzothiazol-3-yl)-2-(propoxymethyl)butan-2-yl] 2-(2-oxo-1,3-benzothiazol-3-yl)acetate?
The canonical SMILES for [1-chloro-3-oxo-4-(2-oxo-1,3-benzothiazol-3-yl)-2-(propoxymethyl)butan-2-yl] 2-(2-oxo-1,3-benzothiazol-3-yl)acetate is CCCOCC(CCl)(OC(=O)Cn1c(=O)sc2ccccc21)C(=O)Cn1c(=O)sc2ccccc21.
What is the InChIKey of [1-chloro-3-oxo-4-(2-oxo-1,3-benzothiazol-3-yl)-2-(propoxymethyl)butan-2-yl] 2-(2-oxo-1,3-benzothiazol-3-yl)acetate?
The InChIKey is DYUSTWSZAKRLLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClN2O6S2/c1-2-11-32-15-24(14-25,20(28)12-26-16-7-3-5-9-18(16)34-22(26)30)33-21(29)13-27-17-8-4-6-10-19(17)35-23(27)31/h3-10H,2,11-15H2,1H3.
What are the key properties of [1-chloro-3-oxo-4-(2-oxo-1,3-benzothiazol-3-yl)-2-(propoxymethyl)butan-2-yl] 2-(2-oxo-1,3-benzothiazol-3-yl)acetate?
[1-chloro-3-oxo-4-(2-oxo-1,3-benzothiazol-3-yl)-2-(propoxymethyl)butan-2-yl] 2-(2-oxo-1,3-benzothiazol-3-yl)acetate has a molecular weight of 535.04 g/mol, XLogP of 3.66, 11 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [1-chloro-3-oxo-4-(2-oxo-1,3-benzothiazol-3-yl)-2-(propoxymethyl)butan-2-yl] 2-(2-oxo-1,3-benzothiazol-3-yl)acetate is sourced from PubChem (CID 4199742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).