2,6-dichloro-3-[[1,1,3-trioxo-6-(2-oxo-2-phenylmethoxyethoxy)-4-propan-2-yl-1,2-benzothiazol-2-yl]methyl]benzoic acid

C27H23Cl2NO8S — CID 150489007

IUPAC2,6-dichloro-3-[[1,1,3-trioxo-6-(2-oxo-2-phenylmethoxyethoxy)-4-propan-2-yl-1,2-benzothiazol-2-yl]methyl]benzoic acid
SMILESCC(C)c1cc(OCC(=O)OCc2ccccc2)cc2c1C(=O)N(Cc1ccc(Cl)c(C(=O)O)c1Cl)S2(=O)=O
InChIInChI=1S/C27H23Cl2NO8S/c1-15(2)19-10-18(37-14-22(31)38-13-16-6-4-3-5-7-16)11-21-23(19)26(32)30(39(21,35)36)12-17-8-9-20(28)24(25(17)29)27(33)34/h3-11,15H,12-14H2,1-2H3,(H,33,34)
InChIKeyHVJXSAANSYQWJR-UHFFFAOYSA-N
MW592.45 g/mol
LogP5.28
Rot. Bonds9

About 2,6-dichloro-3-[[1,1,3-trioxo-6-(2-oxo-2-phenylmethoxyethoxy)-4-propan-2-yl-1,2-benzothiazol-2-yl]methyl]benzoic acid

2,6-dichloro-3-[[1,1,3-trioxo-6-(2-oxo-2-phenylmethoxyethoxy)-4-propan-2-yl-1,2-benzothiazol-2-yl]methyl]benzoic acid (PubChem CID 150489007) has the molecular formula C27H23Cl2NO8S and a molecular weight of 592.45 g/mol. Its IUPAC name is 2,6-dichloro-3-[[1,1,3-trioxo-6-(2-oxo-2-phenylmethoxyethoxy)-4-propan-2-yl-1,2-benzothiazol-2-yl]methyl]benzoic acid.

Molecular Properties

Compound Name2,6-dichloro-3-[[1,1,3-trioxo-6-(2-oxo-2-phenylmethoxyethoxy)-4-propan-2-yl-1,2-benzothiazol-2-yl]methyl]benzoic acid
PubChem CID150489007
Molecular FormulaC27H23Cl2NO8S
Molecular Weight592.45 g/mol
Exact Mass591.05
IUPAC Name2,6-dichloro-3-[[1,1,3-trioxo-6-(2-oxo-2-phenylmethoxyethoxy)-4-propan-2-yl-1,2-benzothiazol-2-yl]methyl]benzoic acid
SMILESCC(C)c1cc(OCC(=O)OCc2ccccc2)cc2c1C(=O)N(Cc1ccc(Cl)c(C(=O)O)c1Cl)S2(=O)=O
InChIInChI=1S/C27H23Cl2NO8S/c1-15(2)19-10-18(37-14-22(31)38-13-16-6-4-3-5-7-16)11-21-23(19)26(32)30(39(21,35)36)12-17-8-9-20(28)24(25(17)29)27(33)34/h3-11,15H,12-14H2,1-2H3,(H,33,34)
InChIKeyHVJXSAANSYQWJR-UHFFFAOYSA-N
XLogP5.28
TPSA127.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.45
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2,6-dichloro-3-[[1,1,3-trioxo-6-(2-oxo-2-phenylmethoxyethoxy)-4-propan-2-yl-1,2-benzothiazol-2-yl]methyl]benzoic acid?
The IUPAC name of 2,6-dichloro-3-[[1,1,3-trioxo-6-(2-oxo-2-phenylmethoxyethoxy)-4-propan-2-yl-1,2-benzothiazol-2-yl]methyl]benzoic acid (CID 150489007) is 2,6-dichloro-3-[[1,1,3-trioxo-6-(2-oxo-2-phenylmethoxyethoxy)-4-propan-2-yl-1,2-benzothiazol-2-yl]methyl]benzoic acid.
What is the SMILES notation for 2,6-dichloro-3-[[1,1,3-trioxo-6-(2-oxo-2-phenylmethoxyethoxy)-4-propan-2-yl-1,2-benzothiazol-2-yl]methyl]benzoic acid?
The canonical SMILES for 2,6-dichloro-3-[[1,1,3-trioxo-6-(2-oxo-2-phenylmethoxyethoxy)-4-propan-2-yl-1,2-benzothiazol-2-yl]methyl]benzoic acid is CC(C)c1cc(OCC(=O)OCc2ccccc2)cc2c1C(=O)N(Cc1ccc(Cl)c(C(=O)O)c1Cl)S2(=O)=O.
What is the InChIKey of 2,6-dichloro-3-[[1,1,3-trioxo-6-(2-oxo-2-phenylmethoxyethoxy)-4-propan-2-yl-1,2-benzothiazol-2-yl]methyl]benzoic acid?
The InChIKey is HVJXSAANSYQWJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23Cl2NO8S/c1-15(2)19-10-18(37-14-22(31)38-13-16-6-4-3-5-7-16)11-21-23(19)26(32)30(39(21,35)36)12-17-8-9-20(28)24(25(17)29)27(33)34/h3-11,15H,12-14H2,1-2H3,(H,33,34).
What are the key properties of 2,6-dichloro-3-[[1,1,3-trioxo-6-(2-oxo-2-phenylmethoxyethoxy)-4-propan-2-yl-1,2-benzothiazol-2-yl]methyl]benzoic acid?
2,6-dichloro-3-[[1,1,3-trioxo-6-(2-oxo-2-phenylmethoxyethoxy)-4-propan-2-yl-1,2-benzothiazol-2-yl]methyl]benzoic acid has a molecular weight of 592.45 g/mol, XLogP of 5.28, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dichloro-3-[[1,1,3-trioxo-6-(2-oxo-2-phenylmethoxyethoxy)-4-propan-2-yl-1,2-benzothiazol-2-yl]methyl]benzoic acid is sourced from PubChem (CID 150489007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).