2-(3-amino-6-imino-4,5-disulfoxanthen-9-yl)-5-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethyl]-4-sulfanylbenzoic acid

C26H19N3O13S3 — CID 146622205

IUPAC2-(3-amino-6-imino-4,5-disulfoxanthen-9-yl)-5-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethyl]-4-sulfanylbenzoic acid
SMILES[H]/N=c1\ccc2c(-c3cc(S)c(CC(=O)ON4C(=O)CCC4=O)cc3C(=O)O)c3ccc(N)c(S(=O)(=O)O)c3oc-2c1S(=O)(=O)O
InChIInChI=1S/C26H19N3O13S3/c27-15-3-1-11-21(12-2-4-16(28)25(45(38,39)40)23(12)41-22(11)24(15)44(35,36)37)13-9-17(43)10(7-14(13)26(33)34)8-20(32)42-29-18(30)5-6-19(29)31/h1-4,7,9,27,43H,5-6,8,28H2,(H,33,34)(H,35,36,37)(H,38,39,40)/b27-15+
InChIKeyKSTROLCKBYCFRV-JFLMPSFJSA-N
MW677.65 g/mol
LogP1.90
Rot. Bonds7

About 2-(3-amino-6-imino-4,5-disulfoxanthen-9-yl)-5-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethyl]-4-sulfanylbenzoic acid

2-(3-amino-6-imino-4,5-disulfoxanthen-9-yl)-5-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethyl]-4-sulfanylbenzoic acid (PubChem CID 146622205) has the molecular formula C26H19N3O13S3 and a molecular weight of 677.65 g/mol. Its IUPAC name is 2-(3-amino-6-imino-4,5-disulfoxanthen-9-yl)-5-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethyl]-4-sulfanylbenzoic acid.

Molecular Properties

Compound Name2-(3-amino-6-imino-4,5-disulfoxanthen-9-yl)-5-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethyl]-4-sulfanylbenzoic acid
PubChem CID146622205
Molecular FormulaC26H19N3O13S3
Molecular Weight677.65 g/mol
Exact Mass677.01
IUPAC Name2-(3-amino-6-imino-4,5-disulfoxanthen-9-yl)-5-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethyl]-4-sulfanylbenzoic acid
SMILES[H]/N=c1\ccc2c(-c3cc(S)c(CC(=O)ON4C(=O)CCC4=O)cc3C(=O)O)c3ccc(N)c(S(=O)(=O)O)c3oc-2c1S(=O)(=O)O
InChIInChI=1S/C26H19N3O13S3/c27-15-3-1-11-21(12-2-4-16(28)25(45(38,39)40)23(12)41-22(11)24(15)44(35,36)37)13-9-17(43)10(7-14(13)26(33)34)8-20(32)42-29-18(30)5-6-19(29)31/h1-4,7,9,27,43H,5-6,8,28H2,(H,33,34)(H,35,36,37)(H,38,39,40)/b27-15+
InChIKeyKSTROLCKBYCFRV-JFLMPSFJSA-N
XLogP1.90
TPSA272.73 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500677.65
LogP ≤ 51.90
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3-amino-6-imino-4,5-disulfoxanthen-9-yl)-5-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethyl]-4-sulfanylbenzoic acid?
The IUPAC name of 2-(3-amino-6-imino-4,5-disulfoxanthen-9-yl)-5-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethyl]-4-sulfanylbenzoic acid (CID 146622205) is 2-(3-amino-6-imino-4,5-disulfoxanthen-9-yl)-5-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethyl]-4-sulfanylbenzoic acid.
What is the SMILES notation for 2-(3-amino-6-imino-4,5-disulfoxanthen-9-yl)-5-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethyl]-4-sulfanylbenzoic acid?
The canonical SMILES for 2-(3-amino-6-imino-4,5-disulfoxanthen-9-yl)-5-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethyl]-4-sulfanylbenzoic acid is [H]/N=c1\ccc2c(-c3cc(S)c(CC(=O)ON4C(=O)CCC4=O)cc3C(=O)O)c3ccc(N)c(S(=O)(=O)O)c3oc-2c1S(=O)(=O)O.
What is the InChIKey of 2-(3-amino-6-imino-4,5-disulfoxanthen-9-yl)-5-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethyl]-4-sulfanylbenzoic acid?
The InChIKey is KSTROLCKBYCFRV-JFLMPSFJSA-N. The full InChI is InChI=1S/C26H19N3O13S3/c27-15-3-1-11-21(12-2-4-16(28)25(45(38,39)40)23(12)41-22(11)24(15)44(35,36)37)13-9-17(43)10(7-14(13)26(33)34)8-20(32)42-29-18(30)5-6-19(29)31/h1-4,7,9,27,43H,5-6,8,28H2,(H,33,34)(H,35,36,37)(H,38,39,40)/b27-15+.
What are the key properties of 2-(3-amino-6-imino-4,5-disulfoxanthen-9-yl)-5-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethyl]-4-sulfanylbenzoic acid?
2-(3-amino-6-imino-4,5-disulfoxanthen-9-yl)-5-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethyl]-4-sulfanylbenzoic acid has a molecular weight of 677.65 g/mol, XLogP of 1.90, 7 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-amino-6-imino-4,5-disulfoxanthen-9-yl)-5-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethyl]-4-sulfanylbenzoic acid is sourced from PubChem (CID 146622205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).