dimethyl 2-[[4-[2-[6-(2-chlorobenzoyl)-2-oxo-1,3-benzothiazol-3-yl]ethoxy]phenyl]methyl]propanedioate

C28H24ClNO7S — CID 22351084

IUPACdimethyl 2-[[4-[2-[6-(2-chlorobenzoyl)-2-oxo-1,3-benzothiazol-3-yl]ethoxy]phenyl]methyl]propanedioate
SMILESCOC(=O)C(Cc1ccc(OCCn2c(=O)sc3cc(C(=O)c4ccccc4Cl)ccc32)cc1)C(=O)OC
InChIInChI=1S/C28H24ClNO7S/c1-35-26(32)21(27(33)36-2)15-17-7-10-19(11-8-17)37-14-13-30-23-12-9-18(16-24(23)38-28(30)34)25(31)20-5-3-4-6-22(20)29/h3-12,16,21H,13-15H2,1-2H3
InChIKeyUKTBBMUEIHEGHI-UHFFFAOYSA-N
MW554.02 g/mol
LogP4.53
Rot. Bonds10

About dimethyl 2-[[4-[2-[6-(2-chlorobenzoyl)-2-oxo-1,3-benzothiazol-3-yl]ethoxy]phenyl]methyl]propanedioate

dimethyl 2-[[4-[2-[6-(2-chlorobenzoyl)-2-oxo-1,3-benzothiazol-3-yl]ethoxy]phenyl]methyl]propanedioate (PubChem CID 22351084) has the molecular formula C28H24ClNO7S and a molecular weight of 554.02 g/mol. Its IUPAC name is dimethyl 2-[[4-[2-[6-(2-chlorobenzoyl)-2-oxo-1,3-benzothiazol-3-yl]ethoxy]phenyl]methyl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[[4-[2-[6-(2-chlorobenzoyl)-2-oxo-1,3-benzothiazol-3-yl]ethoxy]phenyl]methyl]propanedioate
PubChem CID22351084
Molecular FormulaC28H24ClNO7S
Molecular Weight554.02 g/mol
Exact Mass553.10
IUPAC Namedimethyl 2-[[4-[2-[6-(2-chlorobenzoyl)-2-oxo-1,3-benzothiazol-3-yl]ethoxy]phenyl]methyl]propanedioate
SMILESCOC(=O)C(Cc1ccc(OCCn2c(=O)sc3cc(C(=O)c4ccccc4Cl)ccc32)cc1)C(=O)OC
InChIInChI=1S/C28H24ClNO7S/c1-35-26(32)21(27(33)36-2)15-17-7-10-19(11-8-17)37-14-13-30-23-12-9-18(16-24(23)38-28(30)34)25(31)20-5-3-4-6-22(20)29/h3-12,16,21H,13-15H2,1-2H3
InChIKeyUKTBBMUEIHEGHI-UHFFFAOYSA-N
XLogP4.53
TPSA100.90 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.02
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[[4-[2-[6-(2-chlorobenzoyl)-2-oxo-1,3-benzothiazol-3-yl]ethoxy]phenyl]methyl]propanedioate?
The IUPAC name of dimethyl 2-[[4-[2-[6-(2-chlorobenzoyl)-2-oxo-1,3-benzothiazol-3-yl]ethoxy]phenyl]methyl]propanedioate (CID 22351084) is dimethyl 2-[[4-[2-[6-(2-chlorobenzoyl)-2-oxo-1,3-benzothiazol-3-yl]ethoxy]phenyl]methyl]propanedioate.
What is the SMILES notation for dimethyl 2-[[4-[2-[6-(2-chlorobenzoyl)-2-oxo-1,3-benzothiazol-3-yl]ethoxy]phenyl]methyl]propanedioate?
The canonical SMILES for dimethyl 2-[[4-[2-[6-(2-chlorobenzoyl)-2-oxo-1,3-benzothiazol-3-yl]ethoxy]phenyl]methyl]propanedioate is COC(=O)C(Cc1ccc(OCCn2c(=O)sc3cc(C(=O)c4ccccc4Cl)ccc32)cc1)C(=O)OC.
What is the InChIKey of dimethyl 2-[[4-[2-[6-(2-chlorobenzoyl)-2-oxo-1,3-benzothiazol-3-yl]ethoxy]phenyl]methyl]propanedioate?
The InChIKey is UKTBBMUEIHEGHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24ClNO7S/c1-35-26(32)21(27(33)36-2)15-17-7-10-19(11-8-17)37-14-13-30-23-12-9-18(16-24(23)38-28(30)34)25(31)20-5-3-4-6-22(20)29/h3-12,16,21H,13-15H2,1-2H3.
What are the key properties of dimethyl 2-[[4-[2-[6-(2-chlorobenzoyl)-2-oxo-1,3-benzothiazol-3-yl]ethoxy]phenyl]methyl]propanedioate?
dimethyl 2-[[4-[2-[6-(2-chlorobenzoyl)-2-oxo-1,3-benzothiazol-3-yl]ethoxy]phenyl]methyl]propanedioate has a molecular weight of 554.02 g/mol, XLogP of 4.53, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[[4-[2-[6-(2-chlorobenzoyl)-2-oxo-1,3-benzothiazol-3-yl]ethoxy]phenyl]methyl]propanedioate is sourced from PubChem (CID 22351084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).