2-[3-[(5,6-difluoro-1,3-benzothiazol-2-yl)methyl]indol-1-yl]acetic acid

C18H12F2N2O2S — CID 11739835

IUPAC2-[3-[(5,6-difluoro-1,3-benzothiazol-2-yl)methyl]indol-1-yl]acetic acid
SMILESO=C(O)Cn1cc(Cc2nc3cc(F)c(F)cc3s2)c2ccccc21
InChIInChI=1S/C18H12F2N2O2S/c19-12-6-14-16(7-13(12)20)25-17(21-14)5-10-8-22(9-18(23)24)15-4-2-1-3-11(10)15/h1-4,6-8H,5,9H2,(H,23,24)
InChIKeyIZFXTCQBFZQKFW-UHFFFAOYSA-N
MW358.37 g/mol
LogP4.20
Rot. Bonds4

About 2-[3-[(5,6-difluoro-1,3-benzothiazol-2-yl)methyl]indol-1-yl]acetic acid

2-[3-[(5,6-difluoro-1,3-benzothiazol-2-yl)methyl]indol-1-yl]acetic acid (PubChem CID 11739835) has the molecular formula C18H12F2N2O2S and a molecular weight of 358.37 g/mol. Its IUPAC name is 2-[3-[(5,6-difluoro-1,3-benzothiazol-2-yl)methyl]indol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[(5,6-difluoro-1,3-benzothiazol-2-yl)methyl]indol-1-yl]acetic acid
PubChem CID11739835
Molecular FormulaC18H12F2N2O2S
Molecular Weight358.37 g/mol
Exact Mass358.06
IUPAC Name2-[3-[(5,6-difluoro-1,3-benzothiazol-2-yl)methyl]indol-1-yl]acetic acid
SMILESO=C(O)Cn1cc(Cc2nc3cc(F)c(F)cc3s2)c2ccccc21
InChIInChI=1S/C18H12F2N2O2S/c19-12-6-14-16(7-13(12)20)25-17(21-14)5-10-8-22(9-18(23)24)15-4-2-1-3-11(10)15/h1-4,6-8H,5,9H2,(H,23,24)
InChIKeyIZFXTCQBFZQKFW-UHFFFAOYSA-N
XLogP4.20
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.37
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Lidorestat
CID 157839
2-(3-((4,5,7-trifluorobenzo(d)thiazol-2-yl)methyl)-1H-pyrrolo(2,3-b)pyridin-1-yl)acetic acid
CID 10150441
2-{6-fluoro-3-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]-1H-indol-1-yl}acetic acid
CID 9800756
2-[6-(morpholin-4-yl)-3-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]-1H-indol-1-yl]acetic acid
CID 9804333
2-{3-[(5-fluoro-1,3-benzothiazol-2-yl)methyl]-1H-indol-1-yl}acetic acid
CID 9819307
2-{3-[(6-fluoro-1,3-benzothiazol-2-yl)methyl]-1H-indol-1-yl}acetic acid
CID 9819308
2-(3-{[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl}-1H-indol-1-yl)acetic acid
CID 9821758
2-(5-methyl-3-{[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl}-1H-indol-1-yl)acetic acid
CID 9822496
2-{6-chloro-3-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]-1H-indol-1-yl}acetic acid
CID 9822861
2-{6-phenyl-3-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]-1H-indol-1-yl}acetic acid
CID 9825086
2-{5-fluoro-3-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]-1H-indol-1-yl}acetic acid
CID 9843574
2-{7-chloro-3-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]-1H-indol-1-yl}acetic acid
CID 9844475

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(5,6-difluoro-1,3-benzothiazol-2-yl)methyl]indol-1-yl]acetic acid?
The IUPAC name of 2-[3-[(5,6-difluoro-1,3-benzothiazol-2-yl)methyl]indol-1-yl]acetic acid (CID 11739835) is 2-[3-[(5,6-difluoro-1,3-benzothiazol-2-yl)methyl]indol-1-yl]acetic acid.
What is the SMILES notation for 2-[3-[(5,6-difluoro-1,3-benzothiazol-2-yl)methyl]indol-1-yl]acetic acid?
The canonical SMILES for 2-[3-[(5,6-difluoro-1,3-benzothiazol-2-yl)methyl]indol-1-yl]acetic acid is O=C(O)Cn1cc(Cc2nc3cc(F)c(F)cc3s2)c2ccccc21.
What is the InChIKey of 2-[3-[(5,6-difluoro-1,3-benzothiazol-2-yl)methyl]indol-1-yl]acetic acid?
The InChIKey is IZFXTCQBFZQKFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F2N2O2S/c19-12-6-14-16(7-13(12)20)25-17(21-14)5-10-8-22(9-18(23)24)15-4-2-1-3-11(10)15/h1-4,6-8H,5,9H2,(H,23,24).
What are the key properties of 2-[3-[(5,6-difluoro-1,3-benzothiazol-2-yl)methyl]indol-1-yl]acetic acid?
2-[3-[(5,6-difluoro-1,3-benzothiazol-2-yl)methyl]indol-1-yl]acetic acid has a molecular weight of 358.37 g/mol, XLogP of 4.20, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(5,6-difluoro-1,3-benzothiazol-2-yl)methyl]indol-1-yl]acetic acid is sourced from PubChem (CID 11739835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).