(6-methoxy-1,1,3-trioxo-4-propan-2-yl-1,2-benzothiazol-2-yl)methyl 2,6-dichlorobenzoate

C19H17Cl2NO6S — CID 10321894

IUPAC(6-methoxy-1,1,3-trioxo-4-propan-2-yl-1,2-benzothiazol-2-yl)methyl 2,6-dichlorobenzoate
SMILESCOc1cc(C(C)C)c2c(c1)S(=O)(=O)N(COC(=O)c1c(Cl)cccc1Cl)C2=O
InChIInChI=1S/C19H17Cl2NO6S/c1-10(2)12-7-11(27-3)8-15-16(12)18(23)22(29(15,25)26)9-28-19(24)17-13(20)5-4-6-14(17)21/h4-8,10H,9H2,1-3H3
InChIKeyZMRZBNXOVSLTAH-UHFFFAOYSA-N
MW458.32 g/mol
LogP4.08
Rot. Bonds5

About (6-methoxy-1,1,3-trioxo-4-propan-2-yl-1,2-benzothiazol-2-yl)methyl 2,6-dichlorobenzoate

(6-methoxy-1,1,3-trioxo-4-propan-2-yl-1,2-benzothiazol-2-yl)methyl 2,6-dichlorobenzoate (PubChem CID 10321894) has the molecular formula C19H17Cl2NO6S and a molecular weight of 458.32 g/mol. Its IUPAC name is (6-methoxy-1,1,3-trioxo-4-propan-2-yl-1,2-benzothiazol-2-yl)methyl 2,6-dichlorobenzoate.

Molecular Properties

Compound Name(6-methoxy-1,1,3-trioxo-4-propan-2-yl-1,2-benzothiazol-2-yl)methyl 2,6-dichlorobenzoate
PubChem CID10321894
Molecular FormulaC19H17Cl2NO6S
Molecular Weight458.32 g/mol
Exact Mass457.02
IUPAC Name(6-methoxy-1,1,3-trioxo-4-propan-2-yl-1,2-benzothiazol-2-yl)methyl 2,6-dichlorobenzoate
SMILESCOc1cc(C(C)C)c2c(c1)S(=O)(=O)N(COC(=O)c1c(Cl)cccc1Cl)C2=O
InChIInChI=1S/C19H17Cl2NO6S/c1-10(2)12-7-11(27-3)8-15-16(12)18(23)22(29(15,25)26)9-28-19(24)17-13(20)5-4-6-14(17)21/h4-8,10H,9H2,1-3H3
InChIKeyZMRZBNXOVSLTAH-UHFFFAOYSA-N
XLogP4.08
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.32
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (6-methoxy-1,1,3-trioxo-4-propan-2-yl-1,2-benzothiazol-2-yl)methyl 2,6-dichlorobenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(6-Methoxy-1,1,3-trioxo-4-propan-2-yl-1,2-benzothiazol-2-yl)methyl 2,6-dichloro-3-(2-morpholin-4-ylethoxy)benzoate
CID 9938355
(6-Methoxy-1,1,3-trioxo-4-propan-2-yl-1,2-benzothiazol-2-yl)methyl 2,6-dichloro-3-(2-pyrrolidin-1-ylethoxy)benzoate
CID 178662
(6-Methoxy-1,1,3-trioxo-4-propan-2-yl-1,2-benzothiazol-2-yl)methyl 2,6-dichloro-3-(4-methylpiperazin-1-yl)sulfonylbenzoate
CID 10054620
(6-Methoxy-1,1,3-trioxo-4-propan-2-yl-1,2-benzothiazol-2-yl)methyl 2,6-dichloro-3-[2-(dimethylamino)ethyl-methylsulfamoyl]benzoate
CID 10348957
2-[2,4-Dichloro-3-[(6-methoxy-1,1,3-trioxo-4-propan-2-yl-1,2-benzothiazol-2-yl)methoxycarbonyl]phenoxy]acetic acid
CID 10414698
2-(3-chloro-6-methyl-2-oxo-2H-pyran-4yl)oxymethyl-4-isopropyl-6-methoxysaccharin
CID 10670178
2-(2,5-Dihydro-2-oxo-3-phenylfuran-4-yl)oxymethyl-4-isopropyl-6-methoxysaccharin
CID 10670907
(1,1,3-Trioxo-4-propan-2-yl-1,2-benzothiazol-2-yl)methyl 2,6-dichlorobenzoate
CID 10002661
(4-Butan-2-yl-1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl 2,6-dichlorobenzoate
CID 10072025
(6-Hydroxy-1,1,3-trioxo-4-propan-2-yl-1,2-benzothiazol-2-yl)methyl 2,6-dichloro-3-(4-methylpiperazin-1-yl)sulfonylbenzoate
CID 10077412
(4-Ethyl-1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl 2,6-dichlorobenzoate
CID 10341700
2-[(3-Benzoyl-6-methyl-2-oxopyran-4-yl)oxymethyl]-6-methoxy-1,1-dioxo-4-propan-2-yl-1,2-benzothiazol-3-one
CID 10505465

Frequently Asked Questions

What is the IUPAC name of (6-methoxy-1,1,3-trioxo-4-propan-2-yl-1,2-benzothiazol-2-yl)methyl 2,6-dichlorobenzoate?
The IUPAC name of (6-methoxy-1,1,3-trioxo-4-propan-2-yl-1,2-benzothiazol-2-yl)methyl 2,6-dichlorobenzoate (CID 10321894) is (6-methoxy-1,1,3-trioxo-4-propan-2-yl-1,2-benzothiazol-2-yl)methyl 2,6-dichlorobenzoate.
What is the SMILES notation for (6-methoxy-1,1,3-trioxo-4-propan-2-yl-1,2-benzothiazol-2-yl)methyl 2,6-dichlorobenzoate?
The canonical SMILES for (6-methoxy-1,1,3-trioxo-4-propan-2-yl-1,2-benzothiazol-2-yl)methyl 2,6-dichlorobenzoate is COc1cc(C(C)C)c2c(c1)S(=O)(=O)N(COC(=O)c1c(Cl)cccc1Cl)C2=O.
What is the InChIKey of (6-methoxy-1,1,3-trioxo-4-propan-2-yl-1,2-benzothiazol-2-yl)methyl 2,6-dichlorobenzoate?
The InChIKey is ZMRZBNXOVSLTAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17Cl2NO6S/c1-10(2)12-7-11(27-3)8-15-16(12)18(23)22(29(15,25)26)9-28-19(24)17-13(20)5-4-6-14(17)21/h4-8,10H,9H2,1-3H3.
What are the key properties of (6-methoxy-1,1,3-trioxo-4-propan-2-yl-1,2-benzothiazol-2-yl)methyl 2,6-dichlorobenzoate?
(6-methoxy-1,1,3-trioxo-4-propan-2-yl-1,2-benzothiazol-2-yl)methyl 2,6-dichlorobenzoate has a molecular weight of 458.32 g/mol, XLogP of 4.08, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6-methoxy-1,1,3-trioxo-4-propan-2-yl-1,2-benzothiazol-2-yl)methyl 2,6-dichlorobenzoate is sourced from PubChem (CID 10321894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).