2,2-bis[(2-dibenzofuran-4-yl-7-hydroxy-[1,3]thiazolo[4,5-c]pyridine-6-carbonyl)amino]acetic acid

C40H22N6O8S2 — CID 87452116

IUPAC2,2-bis[(2-dibenzofuran-4-yl-7-hydroxy-[1,3]thiazolo[4,5-c]pyridine-6-carbonyl)amino]acetic acid
SMILESO=C(NC(NC(=O)c1ncc2nc(-c3cccc4c3oc3ccccc34)sc2c1O)C(=O)O)c1ncc2nc(-c3cccc4c3oc3ccccc34)sc2c1O
InChIInChI=1S/C40H22N6O8S2/c47-29-27(41-15-23-33(29)55-38(43-23)21-11-5-9-19-17-7-1-3-13-25(17)53-31(19)21)36(49)45-35(40(51)52)46-37(50)28-30(48)34-24(16-42-28)44-39(56-34)22-12-6-10-20-18-8-2-4-14-26(18)54-32(20)22/h1-16,35,47-48H,(H,45,49)(H,46,50)(H,51,52)
InChIKeyJVHWQBQXSDCUCJ-UHFFFAOYSA-N
MW778.78 g/mol
LogP7.81
Rot. Bonds7

About 2,2-bis[(2-dibenzofuran-4-yl-7-hydroxy-[1,3]thiazolo[4,5-c]pyridine-6-carbonyl)amino]acetic acid

2,2-bis[(2-dibenzofuran-4-yl-7-hydroxy-[1,3]thiazolo[4,5-c]pyridine-6-carbonyl)amino]acetic acid (PubChem CID 87452116) has the molecular formula C40H22N6O8S2 and a molecular weight of 778.78 g/mol. Its IUPAC name is 2,2-bis[(2-dibenzofuran-4-yl-7-hydroxy-[1,3]thiazolo[4,5-c]pyridine-6-carbonyl)amino]acetic acid.

Molecular Properties

Compound Name2,2-bis[(2-dibenzofuran-4-yl-7-hydroxy-[1,3]thiazolo[4,5-c]pyridine-6-carbonyl)amino]acetic acid
PubChem CID87452116
Molecular FormulaC40H22N6O8S2
Molecular Weight778.78 g/mol
Exact Mass778.09
IUPAC Name2,2-bis[(2-dibenzofuran-4-yl-7-hydroxy-[1,3]thiazolo[4,5-c]pyridine-6-carbonyl)amino]acetic acid
SMILESO=C(NC(NC(=O)c1ncc2nc(-c3cccc4c3oc3ccccc34)sc2c1O)C(=O)O)c1ncc2nc(-c3cccc4c3oc3ccccc34)sc2c1O
InChIInChI=1S/C40H22N6O8S2/c47-29-27(41-15-23-33(29)55-38(43-23)21-11-5-9-19-17-7-1-3-13-25(17)53-31(19)21)36(49)45-35(40(51)52)46-37(50)28-30(48)34-24(16-42-28)44-39(56-34)22-12-6-10-20-18-8-2-4-14-26(18)54-32(20)22/h1-16,35,47-48H,(H,45,49)(H,46,50)(H,51,52)
InChIKeyJVHWQBQXSDCUCJ-UHFFFAOYSA-N
XLogP7.81
TPSA213.80 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds7
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500778.78
LogP ≤ 57.81
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 2,2-bis[(2-dibenzofuran-4-yl-7-hydroxy-[1,3]thiazolo[4,5-c]pyridine-6-carbonyl)amino]acetic acid with MolForge

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Related Compounds

2-[[7-hydroxy-2-(2-methoxyphenyl)-[1,3]thiazolo[4,5-c]pyridine-6-carbonyl]amino]acetic acid
CID 24757332
2-[(7-hydroxy-2-phenyl-[1,3]thiazolo[4,5-c]pyridine-6-carbonyl)amino]acetic acid
CID 24756983
2-[(4-hydroxy-[1]benzofuro[3,2-c]pyridine-3-carbonyl)amino]acetic acid
CID 42639237
2-[[6-(4-dibenzofuran-4-ylphenyl)pyridine-3-carbonyl]amino]-3-phenylpropanoic acid
CID 69298204
7-dibenzofuran-4-yl-2-phenylbenzo[g][1,3]benzothiazole
CID 138633662
4-[2-dibenzofuran-4-yl-7-[4-(N-phenylanilino)phenyl]-1,3-benzothiazol-4-yl]-N,N-diphenylaniline
CID 121425685
(2S)-2-[[4-(5-bromo-2-dibenzofuran-4-yl-1,3-thiazol-4-yl)phenyl]sulfonylamino]-3-phenylpropanoic acid
CID 11377157
2-dibenzofuran-4-ylpyridine
CID 59500175
2,2-bis[(4-hydroxy-1-methoxyisoquinoline-3-carbonyl)amino]acetic acid
CID 87120561
2-[9-(4,6-diphenylpyrimidin-2-yl)dibenzofuran-4-yl]-1,3-benzothiazole
CID 147780895
1-dibenzofuran-4-ylnaphthalene-2-carboxylic acid
CID 146645135
2-[[4-(2-dibenzofuran-4-yl-1,3-thiazol-4-yl)phenyl]sulfonylamino]-3-phenylpropanoic acid
CID 69292590

Frequently Asked Questions

What is the IUPAC name of 2,2-bis[(2-dibenzofuran-4-yl-7-hydroxy-[1,3]thiazolo[4,5-c]pyridine-6-carbonyl)amino]acetic acid?
The IUPAC name of 2,2-bis[(2-dibenzofuran-4-yl-7-hydroxy-[1,3]thiazolo[4,5-c]pyridine-6-carbonyl)amino]acetic acid (CID 87452116) is 2,2-bis[(2-dibenzofuran-4-yl-7-hydroxy-[1,3]thiazolo[4,5-c]pyridine-6-carbonyl)amino]acetic acid.
What is the SMILES notation for 2,2-bis[(2-dibenzofuran-4-yl-7-hydroxy-[1,3]thiazolo[4,5-c]pyridine-6-carbonyl)amino]acetic acid?
The canonical SMILES for 2,2-bis[(2-dibenzofuran-4-yl-7-hydroxy-[1,3]thiazolo[4,5-c]pyridine-6-carbonyl)amino]acetic acid is O=C(NC(NC(=O)c1ncc2nc(-c3cccc4c3oc3ccccc34)sc2c1O)C(=O)O)c1ncc2nc(-c3cccc4c3oc3ccccc34)sc2c1O.
What is the InChIKey of 2,2-bis[(2-dibenzofuran-4-yl-7-hydroxy-[1,3]thiazolo[4,5-c]pyridine-6-carbonyl)amino]acetic acid?
The InChIKey is JVHWQBQXSDCUCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H22N6O8S2/c47-29-27(41-15-23-33(29)55-38(43-23)21-11-5-9-19-17-7-1-3-13-25(17)53-31(19)21)36(49)45-35(40(51)52)46-37(50)28-30(48)34-24(16-42-28)44-39(56-34)22-12-6-10-20-18-8-2-4-14-26(18)54-32(20)22/h1-16,35,47-48H,(H,45,49)(H,46,50)(H,51,52).
What are the key properties of 2,2-bis[(2-dibenzofuran-4-yl-7-hydroxy-[1,3]thiazolo[4,5-c]pyridine-6-carbonyl)amino]acetic acid?
2,2-bis[(2-dibenzofuran-4-yl-7-hydroxy-[1,3]thiazolo[4,5-c]pyridine-6-carbonyl)amino]acetic acid has a molecular weight of 778.78 g/mol, XLogP of 7.81, 7 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis[(2-dibenzofuran-4-yl-7-hydroxy-[1,3]thiazolo[4,5-c]pyridine-6-carbonyl)amino]acetic acid is sourced from PubChem (CID 87452116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).