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

C20H14Cl2F2NO8S- — CID 151604320

IUPAC3-[[6-[carboxy(difluoro)methoxy]-1,1,3-trioxo-4-propan-2-yl-1,2-benzothiazol-2-yl]methyl]-2,6-dichlorobenzoate
SMILESCC(C)c1cc(OC(F)(F)C(=O)O)cc2c1C(=O)N(Cc1ccc(Cl)c(C(=O)[O-])c1Cl)S2(=O)=O
InChIInChI=1S/C20H15Cl2F2NO8S/c1-8(2)11-5-10(33-20(23,24)19(29)30)6-13-14(11)17(26)25(34(13,31)32)7-9-3-4-12(21)15(16(9)22)18(27)28/h3-6,8H,7H2,1-2H3,(H,27,28)(H,29,30)/p-1
InChIKeyQLDKUCJUKQQHAK-UHFFFAOYSA-M
MW537.30 g/mol
LogP2.88
Rot. Bonds7

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

3-[[6-[carboxy(difluoro)methoxy]-1,1,3-trioxo-4-propan-2-yl-1,2-benzothiazol-2-yl]methyl]-2,6-dichlorobenzoate (PubChem CID 151604320) has the molecular formula C20H14Cl2F2NO8S- and a molecular weight of 537.30 g/mol. Its IUPAC name is 3-[[6-[carboxy(difluoro)methoxy]-1,1,3-trioxo-4-propan-2-yl-1,2-benzothiazol-2-yl]methyl]-2,6-dichlorobenzoate.

Molecular Properties

Compound Name3-[[6-[carboxy(difluoro)methoxy]-1,1,3-trioxo-4-propan-2-yl-1,2-benzothiazol-2-yl]methyl]-2,6-dichlorobenzoate
PubChem CID151604320
Molecular FormulaC20H14Cl2F2NO8S-
Molecular Weight537.30 g/mol
Exact Mass535.98
IUPAC Name3-[[6-[carboxy(difluoro)methoxy]-1,1,3-trioxo-4-propan-2-yl-1,2-benzothiazol-2-yl]methyl]-2,6-dichlorobenzoate
SMILESCC(C)c1cc(OC(F)(F)C(=O)O)cc2c1C(=O)N(Cc1ccc(Cl)c(C(=O)[O-])c1Cl)S2(=O)=O
InChIInChI=1S/C20H15Cl2F2NO8S/c1-8(2)11-5-10(33-20(23,24)19(29)30)6-13-14(11)17(26)25(34(13,31)32)7-9-3-4-12(21)15(16(9)22)18(27)28/h3-6,8H,7H2,1-2H3,(H,27,28)(H,29,30)/p-1
InChIKeyQLDKUCJUKQQHAK-UHFFFAOYSA-M
XLogP2.88
TPSA141.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.30
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[[6-[carboxy(difluoro)methoxy]-1,1,3-trioxo-4-propan-2-yl-1,2-benzothiazol-2-yl]methyl]-2,6-dichlorobenzoate?
The IUPAC name of 3-[[6-[carboxy(difluoro)methoxy]-1,1,3-trioxo-4-propan-2-yl-1,2-benzothiazol-2-yl]methyl]-2,6-dichlorobenzoate (CID 151604320) is 3-[[6-[carboxy(difluoro)methoxy]-1,1,3-trioxo-4-propan-2-yl-1,2-benzothiazol-2-yl]methyl]-2,6-dichlorobenzoate.
What is the SMILES notation for 3-[[6-[carboxy(difluoro)methoxy]-1,1,3-trioxo-4-propan-2-yl-1,2-benzothiazol-2-yl]methyl]-2,6-dichlorobenzoate?
The canonical SMILES for 3-[[6-[carboxy(difluoro)methoxy]-1,1,3-trioxo-4-propan-2-yl-1,2-benzothiazol-2-yl]methyl]-2,6-dichlorobenzoate is CC(C)c1cc(OC(F)(F)C(=O)O)cc2c1C(=O)N(Cc1ccc(Cl)c(C(=O)[O-])c1Cl)S2(=O)=O.
What is the InChIKey of 3-[[6-[carboxy(difluoro)methoxy]-1,1,3-trioxo-4-propan-2-yl-1,2-benzothiazol-2-yl]methyl]-2,6-dichlorobenzoate?
The InChIKey is QLDKUCJUKQQHAK-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H15Cl2F2NO8S/c1-8(2)11-5-10(33-20(23,24)19(29)30)6-13-14(11)17(26)25(34(13,31)32)7-9-3-4-12(21)15(16(9)22)18(27)28/h3-6,8H,7H2,1-2H3,(H,27,28)(H,29,30)/p-1.
What are the key properties of 3-[[6-[carboxy(difluoro)methoxy]-1,1,3-trioxo-4-propan-2-yl-1,2-benzothiazol-2-yl]methyl]-2,6-dichlorobenzoate?
3-[[6-[carboxy(difluoro)methoxy]-1,1,3-trioxo-4-propan-2-yl-1,2-benzothiazol-2-yl]methyl]-2,6-dichlorobenzoate has a molecular weight of 537.30 g/mol, XLogP of 2.88, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-[carboxy(difluoro)methoxy]-1,1,3-trioxo-4-propan-2-yl-1,2-benzothiazol-2-yl]methyl]-2,6-dichlorobenzoate is sourced from PubChem (CID 151604320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).