2-(3-hydroxy-2,7-diiodo-4,5-dimethoxy-6-oxoxanthen-9-yl)-5-isothiocyanatobenzoic acid

C23H13I2NO7S — CID 20549122

IUPAC2-(3-hydroxy-2,7-diiodo-4,5-dimethoxy-6-oxoxanthen-9-yl)-5-isothiocyanatobenzoic acid
SMILESCOc1c2oc3c(OC)c(O)c(I)cc3c(-c3ccc(N=C=S)cc3C(=O)O)c-2cc(I)c1=O
InChIInChI=1S/C23H13I2NO7S/c1-31-21-17(27)14(24)6-12-16(10-4-3-9(26-8-34)5-11(10)23(29)30)13-7-15(25)18(28)22(32-2)20(13)33-19(12)21/h3-7,27H,1-2H3,(H,29,30)
InChIKeyKPSXVLXVAXVVKF-UHFFFAOYSA-N
MW701.23 g/mol
LogP5.93
Rot. Bonds5

About 2-(3-hydroxy-2,7-diiodo-4,5-dimethoxy-6-oxoxanthen-9-yl)-5-isothiocyanatobenzoic acid

2-(3-hydroxy-2,7-diiodo-4,5-dimethoxy-6-oxoxanthen-9-yl)-5-isothiocyanatobenzoic acid (PubChem CID 20549122) has the molecular formula C23H13I2NO7S and a molecular weight of 701.23 g/mol. Its IUPAC name is 2-(3-hydroxy-2,7-diiodo-4,5-dimethoxy-6-oxoxanthen-9-yl)-5-isothiocyanatobenzoic acid.

Molecular Properties

Compound Name2-(3-hydroxy-2,7-diiodo-4,5-dimethoxy-6-oxoxanthen-9-yl)-5-isothiocyanatobenzoic acid
PubChem CID20549122
Molecular FormulaC23H13I2NO7S
Molecular Weight701.23 g/mol
Exact Mass700.85
IUPAC Name2-(3-hydroxy-2,7-diiodo-4,5-dimethoxy-6-oxoxanthen-9-yl)-5-isothiocyanatobenzoic acid
SMILESCOc1c2oc3c(OC)c(O)c(I)cc3c(-c3ccc(N=C=S)cc3C(=O)O)c-2cc(I)c1=O
InChIInChI=1S/C23H13I2NO7S/c1-31-21-17(27)14(24)6-12-16(10-4-3-9(26-8-34)5-11(10)23(29)30)13-7-15(25)18(28)22(32-2)20(13)33-19(12)21/h3-7,27H,1-2H3,(H,29,30)
InChIKeyKPSXVLXVAXVVKF-UHFFFAOYSA-N
XLogP5.93
TPSA118.56 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500701.23
LogP ≤ 55.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-(3-hydroxy-2,7-diiodo-4,5-dimethoxy-6-oxoxanthen-9-yl)-5-(sulfanylmethyl)benzoic acid
CID 20549123
sodium 2-(3-hydroxy-2,4,5,7-tetraiodo-6-oxoxanthen-9-yl)benzoic acid
CID 54609388
4,5-dichloro-2-(3-hydroxy-2,4,5,7-tetraiodo-6-oxoxanthen-9-yl)benzoic acid
CID 52945185
tert-butyl 2-(3-hydroxy-2,4,5,7-tetraiodo-6-oxoxanthen-9-yl)benzenecarboperoxoate
CID 100919714
[9-(2-carboxy-4-isothiocyanatophenyl)-6-(diethylamino)-4-isothiocyanatoxanthen-3-ylidene]-diethylazanium chloride
CID 118557036
2-(4,5-dichloro-3-hydroxy-2,7-dimethoxy-6-oxoxanthen-9-yl)-4-methylbenzoic acid
CID 144555537
5-(3-azidopropylcarbamoyl)-2-(4,5-dichloro-3-hydroxy-2,7-dimethoxy-6-oxoxanthen-9-yl)benzoic acid
CID 138968218
2,3,4,5-tetrachloro-6-(3-hydroxy-2,7-diiodo-4,5-dimethyl-6-oxoxanthen-9-yl)benzoic acid
CID 46898230
disodium;azane;2-(2,4,5,7-tetraiodo-3-oxido-6-oxoxanthen-9-yl)benzoate
CID 173114446
ethane;2-(3-hydroxy-2,4,5,7-tetramethyl-6-oxoxanthen-9-yl)benzoic acid
CID 170607515
2-hydroxy-3-iodo-5-methoxybenzoic acid
CID 100583382
2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]-5-isothiocyanatobenzoate;hydrochloride
CID 138401270

Frequently Asked Questions

What is the IUPAC name of 2-(3-hydroxy-2,7-diiodo-4,5-dimethoxy-6-oxoxanthen-9-yl)-5-isothiocyanatobenzoic acid?
The IUPAC name of 2-(3-hydroxy-2,7-diiodo-4,5-dimethoxy-6-oxoxanthen-9-yl)-5-isothiocyanatobenzoic acid (CID 20549122) is 2-(3-hydroxy-2,7-diiodo-4,5-dimethoxy-6-oxoxanthen-9-yl)-5-isothiocyanatobenzoic acid.
What is the SMILES notation for 2-(3-hydroxy-2,7-diiodo-4,5-dimethoxy-6-oxoxanthen-9-yl)-5-isothiocyanatobenzoic acid?
The canonical SMILES for 2-(3-hydroxy-2,7-diiodo-4,5-dimethoxy-6-oxoxanthen-9-yl)-5-isothiocyanatobenzoic acid is COc1c2oc3c(OC)c(O)c(I)cc3c(-c3ccc(N=C=S)cc3C(=O)O)c-2cc(I)c1=O.
What is the InChIKey of 2-(3-hydroxy-2,7-diiodo-4,5-dimethoxy-6-oxoxanthen-9-yl)-5-isothiocyanatobenzoic acid?
The InChIKey is KPSXVLXVAXVVKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H13I2NO7S/c1-31-21-17(27)14(24)6-12-16(10-4-3-9(26-8-34)5-11(10)23(29)30)13-7-15(25)18(28)22(32-2)20(13)33-19(12)21/h3-7,27H,1-2H3,(H,29,30).
What are the key properties of 2-(3-hydroxy-2,7-diiodo-4,5-dimethoxy-6-oxoxanthen-9-yl)-5-isothiocyanatobenzoic acid?
2-(3-hydroxy-2,7-diiodo-4,5-dimethoxy-6-oxoxanthen-9-yl)-5-isothiocyanatobenzoic acid has a molecular weight of 701.23 g/mol, XLogP of 5.93, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-hydroxy-2,7-diiodo-4,5-dimethoxy-6-oxoxanthen-9-yl)-5-isothiocyanatobenzoic acid is sourced from PubChem (CID 20549122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).