3-hydroxy-2-[[1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carbonyl]amino]propanoic acid

C20H16F3N5O5S — CID 87359868

IUPAC3-hydroxy-2-[[1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carbonyl]amino]propanoic acid
SMILESCn1c(Nc2nc3ccc(OC(F)(F)F)cc3s2)nc2cc(C(=O)NC(CO)C(=O)O)ccc21
InChIInChI=1S/C20H16F3N5O5S/c1-28-14-5-2-9(16(30)24-13(8-29)17(31)32)6-12(14)25-18(28)27-19-26-11-4-3-10(7-15(11)34-19)33-20(21,22)23/h2-7,13,29H,8H2,1H3,(H,24,30)(H,31,32)(H,25,26,27)
InChIKeyCDYHKRKKQVXUBG-UHFFFAOYSA-N
MW495.44 g/mol
LogP3.00
Rot. Bonds7

About 3-hydroxy-2-[[1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carbonyl]amino]propanoic acid

3-hydroxy-2-[[1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carbonyl]amino]propanoic acid (PubChem CID 87359868) has the molecular formula C20H16F3N5O5S and a molecular weight of 495.44 g/mol. Its IUPAC name is 3-hydroxy-2-[[1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name3-hydroxy-2-[[1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carbonyl]amino]propanoic acid
PubChem CID87359868
Molecular FormulaC20H16F3N5O5S
Molecular Weight495.44 g/mol
Exact Mass495.08
IUPAC Name3-hydroxy-2-[[1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carbonyl]amino]propanoic acid
SMILESCn1c(Nc2nc3ccc(OC(F)(F)F)cc3s2)nc2cc(C(=O)NC(CO)C(=O)O)ccc21
InChIInChI=1S/C20H16F3N5O5S/c1-28-14-5-2-9(16(30)24-13(8-29)17(31)32)6-12(14)25-18(28)27-19-26-11-4-3-10(7-15(11)34-19)33-20(21,22)23/h2-7,13,29H,8H2,1H3,(H,24,30)(H,31,32)(H,25,26,27)
InChIKeyCDYHKRKKQVXUBG-UHFFFAOYSA-N
XLogP3.00
TPSA138.60 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.44
LogP ≤ 53.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-[[1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carbonyl]amino]propanoic acid?
The IUPAC name of 3-hydroxy-2-[[1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carbonyl]amino]propanoic acid (CID 87359868) is 3-hydroxy-2-[[1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carbonyl]amino]propanoic acid.
What is the SMILES notation for 3-hydroxy-2-[[1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carbonyl]amino]propanoic acid?
The canonical SMILES for 3-hydroxy-2-[[1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carbonyl]amino]propanoic acid is Cn1c(Nc2nc3ccc(OC(F)(F)F)cc3s2)nc2cc(C(=O)NC(CO)C(=O)O)ccc21.
What is the InChIKey of 3-hydroxy-2-[[1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carbonyl]amino]propanoic acid?
The InChIKey is CDYHKRKKQVXUBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F3N5O5S/c1-28-14-5-2-9(16(30)24-13(8-29)17(31)32)6-12(14)25-18(28)27-19-26-11-4-3-10(7-15(11)34-19)33-20(21,22)23/h2-7,13,29H,8H2,1H3,(H,24,30)(H,31,32)(H,25,26,27).
What are the key properties of 3-hydroxy-2-[[1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carbonyl]amino]propanoic acid?
3-hydroxy-2-[[1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carbonyl]amino]propanoic acid has a molecular weight of 495.44 g/mol, XLogP of 3.00, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-[[1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carbonyl]amino]propanoic acid is sourced from PubChem (CID 87359868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).