(6-methoxy-1,1,3-trioxo-4-propan-2-yl-1,2-benzothiazol-2-yl)methyl 2,6-dichloro-3-(2-pyrrol-1-ylethoxy)benzoate

C25H24Cl2N2O7S — CID 10257379

IUPAC(6-methoxy-1,1,3-trioxo-4-propan-2-yl-1,2-benzothiazol-2-yl)methyl 2,6-dichloro-3-(2-pyrrol-1-ylethoxy)benzoate
SMILESCOc1cc(C(C)C)c2c(c1)S(=O)(=O)N(COC(=O)c1c(Cl)ccc(OCCn3cccc3)c1Cl)C2=O
InChIInChI=1S/C25H24Cl2N2O7S/c1-15(2)17-12-16(34-3)13-20-21(17)24(30)29(37(20,32)33)14-36-25(31)22-18(26)6-7-19(23(22)27)35-11-10-28-8-4-5-9-28/h4-9,12-13,15H,10-11,14H2,1-3H3
InChIKeyDLROYMOSBRJAFR-UHFFFAOYSA-N
MW567.45 g/mol
LogP4.96
Rot. Bonds9

About (6-methoxy-1,1,3-trioxo-4-propan-2-yl-1,2-benzothiazol-2-yl)methyl 2,6-dichloro-3-(2-pyrrol-1-ylethoxy)benzoate

(6-methoxy-1,1,3-trioxo-4-propan-2-yl-1,2-benzothiazol-2-yl)methyl 2,6-dichloro-3-(2-pyrrol-1-ylethoxy)benzoate (PubChem CID 10257379) has the molecular formula C25H24Cl2N2O7S and a molecular weight of 567.45 g/mol. Its IUPAC name is (6-methoxy-1,1,3-trioxo-4-propan-2-yl-1,2-benzothiazol-2-yl)methyl 2,6-dichloro-3-(2-pyrrol-1-ylethoxy)benzoate.

Molecular Properties

Compound Name(6-methoxy-1,1,3-trioxo-4-propan-2-yl-1,2-benzothiazol-2-yl)methyl 2,6-dichloro-3-(2-pyrrol-1-ylethoxy)benzoate
PubChem CID10257379
Molecular FormulaC25H24Cl2N2O7S
Molecular Weight567.45 g/mol
Exact Mass566.07
IUPAC Name(6-methoxy-1,1,3-trioxo-4-propan-2-yl-1,2-benzothiazol-2-yl)methyl 2,6-dichloro-3-(2-pyrrol-1-ylethoxy)benzoate
SMILESCOc1cc(C(C)C)c2c(c1)S(=O)(=O)N(COC(=O)c1c(Cl)ccc(OCCn3cccc3)c1Cl)C2=O
InChIInChI=1S/C25H24Cl2N2O7S/c1-15(2)17-12-16(34-3)13-20-21(17)24(30)29(37(20,32)33)14-36-25(31)22-18(26)6-7-19(23(22)27)35-11-10-28-8-4-5-9-28/h4-9,12-13,15H,10-11,14H2,1-3H3
InChIKeyDLROYMOSBRJAFR-UHFFFAOYSA-N
XLogP4.96
TPSA104.14 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.45
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze (6-methoxy-1,1,3-trioxo-4-propan-2-yl-1,2-benzothiazol-2-yl)methyl 2,6-dichloro-3-(2-pyrrol-1-ylethoxy)benzoate with MolForge

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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-dichloro-3-(2-pyrrol-1-ylethoxy)benzoate?
The IUPAC name of (6-methoxy-1,1,3-trioxo-4-propan-2-yl-1,2-benzothiazol-2-yl)methyl 2,6-dichloro-3-(2-pyrrol-1-ylethoxy)benzoate (CID 10257379) is (6-methoxy-1,1,3-trioxo-4-propan-2-yl-1,2-benzothiazol-2-yl)methyl 2,6-dichloro-3-(2-pyrrol-1-ylethoxy)benzoate.
What is the SMILES notation for (6-methoxy-1,1,3-trioxo-4-propan-2-yl-1,2-benzothiazol-2-yl)methyl 2,6-dichloro-3-(2-pyrrol-1-ylethoxy)benzoate?
The canonical SMILES for (6-methoxy-1,1,3-trioxo-4-propan-2-yl-1,2-benzothiazol-2-yl)methyl 2,6-dichloro-3-(2-pyrrol-1-ylethoxy)benzoate is COc1cc(C(C)C)c2c(c1)S(=O)(=O)N(COC(=O)c1c(Cl)ccc(OCCn3cccc3)c1Cl)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-dichloro-3-(2-pyrrol-1-ylethoxy)benzoate?
The InChIKey is DLROYMOSBRJAFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24Cl2N2O7S/c1-15(2)17-12-16(34-3)13-20-21(17)24(30)29(37(20,32)33)14-36-25(31)22-18(26)6-7-19(23(22)27)35-11-10-28-8-4-5-9-28/h4-9,12-13,15H,10-11,14H2,1-3H3.
What are the key properties of (6-methoxy-1,1,3-trioxo-4-propan-2-yl-1,2-benzothiazol-2-yl)methyl 2,6-dichloro-3-(2-pyrrol-1-ylethoxy)benzoate?
(6-methoxy-1,1,3-trioxo-4-propan-2-yl-1,2-benzothiazol-2-yl)methyl 2,6-dichloro-3-(2-pyrrol-1-ylethoxy)benzoate has a molecular weight of 567.45 g/mol, XLogP of 4.96, 9 rotatable bonds, 0 hydrogen bond donors, and 8 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-dichloro-3-(2-pyrrol-1-ylethoxy)benzoate is sourced from PubChem (CID 10257379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).