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

C20H15Cl2F2NO8S — CID 151604321

IUPAC3-[[6-[carboxy(difluoro)methoxy]-1,1,3-trioxo-4-propan-2-yl-1,2-benzothiazol-2-yl]methyl]-2,6-dichlorobenzoic acid
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)
InChIKeyQLDKUCJUKQQHAK-UHFFFAOYSA-N
MW538.31 g/mol
LogP4.22
Rot. Bonds7

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

3-[[6-[carboxy(difluoro)methoxy]-1,1,3-trioxo-4-propan-2-yl-1,2-benzothiazol-2-yl]methyl]-2,6-dichlorobenzoic acid (PubChem CID 151604321) has the molecular formula C20H15Cl2F2NO8S and a molecular weight of 538.31 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-dichlorobenzoic acid.

Molecular Properties

Compound Name3-[[6-[carboxy(difluoro)methoxy]-1,1,3-trioxo-4-propan-2-yl-1,2-benzothiazol-2-yl]methyl]-2,6-dichlorobenzoic acid
PubChem CID151604321
Molecular FormulaC20H15Cl2F2NO8S
Molecular Weight538.31 g/mol
Exact Mass536.99
IUPAC Name3-[[6-[carboxy(difluoro)methoxy]-1,1,3-trioxo-4-propan-2-yl-1,2-benzothiazol-2-yl]methyl]-2,6-dichlorobenzoic acid
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)
InChIKeyQLDKUCJUKQQHAK-UHFFFAOYSA-N
XLogP4.22
TPSA138.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.31
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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-dichlorobenzoic acid?
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-dichlorobenzoic acid (CID 151604321) is 3-[[6-[carboxy(difluoro)methoxy]-1,1,3-trioxo-4-propan-2-yl-1,2-benzothiazol-2-yl]methyl]-2,6-dichlorobenzoic acid.
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-dichlorobenzoic acid?
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-dichlorobenzoic acid 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-dichlorobenzoic acid?
The InChIKey is QLDKUCJUKQQHAK-UHFFFAOYSA-N. 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).
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-dichlorobenzoic acid?
3-[[6-[carboxy(difluoro)methoxy]-1,1,3-trioxo-4-propan-2-yl-1,2-benzothiazol-2-yl]methyl]-2,6-dichlorobenzoic acid has a molecular weight of 538.31 g/mol, XLogP of 4.22, 7 rotatable bonds, 2 hydrogen bond donors, and 6 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-dichlorobenzoic acid is sourced from PubChem (CID 151604321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).