4-[2,7-bis(1,3-benzothiazol-2-yl)-3-hydroxy-6-oxoxanthen-9-yl]benzene-1,3-dicarboxylic acid

C35H18N2O7S2 — CID 136706155

IUPAC4-[2,7-bis(1,3-benzothiazol-2-yl)-3-hydroxy-6-oxoxanthen-9-yl]benzene-1,3-dicarboxylic acid
SMILESO=C(O)c1ccc(-c2c3cc(-c4nc5ccccc5s4)c(=O)cc-3oc3cc(O)c(-c4nc5ccccc5s4)cc23)c(C(=O)O)c1
InChIInChI=1S/C35H18N2O7S2/c38-25-14-27-21(12-19(25)32-36-23-5-1-3-7-29(23)45-32)31(17-10-9-16(34(40)41)11-18(17)35(42)43)22-13-20(26(39)15-28(22)44-27)33-37-24-6-2-4-8-30(24)46-33/h1-15,38H,(H,40,41)(H,42,43)
InChIKeyNVSOFOCQDPXPKM-UHFFFAOYSA-N
MW642.67 g/mol
LogP8.22
Rot. Bonds5

About 4-[2,7-bis(1,3-benzothiazol-2-yl)-3-hydroxy-6-oxoxanthen-9-yl]benzene-1,3-dicarboxylic acid

4-[2,7-bis(1,3-benzothiazol-2-yl)-3-hydroxy-6-oxoxanthen-9-yl]benzene-1,3-dicarboxylic acid (PubChem CID 136706155) has the molecular formula C35H18N2O7S2 and a molecular weight of 642.67 g/mol. Its IUPAC name is 4-[2,7-bis(1,3-benzothiazol-2-yl)-3-hydroxy-6-oxoxanthen-9-yl]benzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name4-[2,7-bis(1,3-benzothiazol-2-yl)-3-hydroxy-6-oxoxanthen-9-yl]benzene-1,3-dicarboxylic acid
PubChem CID136706155
Molecular FormulaC35H18N2O7S2
Molecular Weight642.67 g/mol
Exact Mass642.06
IUPAC Name4-[2,7-bis(1,3-benzothiazol-2-yl)-3-hydroxy-6-oxoxanthen-9-yl]benzene-1,3-dicarboxylic acid
SMILESO=C(O)c1ccc(-c2c3cc(-c4nc5ccccc5s4)c(=O)cc-3oc3cc(O)c(-c4nc5ccccc5s4)cc23)c(C(=O)O)c1
InChIInChI=1S/C35H18N2O7S2/c38-25-14-27-21(12-19(25)32-36-23-5-1-3-7-29(23)45-32)31(17-10-9-16(34(40)41)11-18(17)35(42)43)22-13-20(26(39)15-28(22)44-27)33-37-24-6-2-4-8-30(24)46-33/h1-15,38H,(H,40,41)(H,42,43)
InChIKeyNVSOFOCQDPXPKM-UHFFFAOYSA-N
XLogP8.22
TPSA150.82 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.67
LogP ≤ 58.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

3-(1,3-benzothiazol-2-yl)-4-hydroxybenzoic acid
CID 141481149
4-[2-chloro-6-hydroxy-7-(8-methyl-15,16-dioxatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaen-1-yl)-3-oxoxanthen-9-yl]benzene-1,3-dicarboxylic acid
CID 11635916
4-(2,7-dibutyl-3-hydroxy-6-oxoxanthen-9-yl)benzene-1,3-dicarboxylic acid;ethane
CID 166140379
2-(1,3-benzothiazol-2-yl)-6-hydroxybenzo[f]chromen-3-one
CID 136738571
5-carbamoyl-2-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;prop-1-yne
CID 143639076
2-(2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl)benzene-1,3-dicarboxylic acid;2-(2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl)terephthalic acid
CID 70693171
5-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-2-(3-hydroxy-2,7-dimethyl-6-oxoxanthen-9-yl)benzoic acid
CID 162206719
5-[2-[(4,6-diamino-1,3,5-triazin-2-yl)amino]ethylcarbamoyl]-2-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
CID 163860074
2-(2,7-diethyl-3-hydroxy-6-oxoxanthen-9-yl)-5-(2,5-dioxocyclopentyl)oxycarbonylbenzoic acid
CID 10186645
2-(2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl)-5-nitrobenzoic acid
CID 102287995
3-acetyl-4-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
CID 58071236
hydrazine;5-(hydrazinecarbonyl)-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;4-(3-hydroxy-6-oxoxanthen-9-yl)benzene-1,3-dicarboxylic acid;hydrate
CID 158107197

Frequently Asked Questions

What is the IUPAC name of 4-[2,7-bis(1,3-benzothiazol-2-yl)-3-hydroxy-6-oxoxanthen-9-yl]benzene-1,3-dicarboxylic acid?
The IUPAC name of 4-[2,7-bis(1,3-benzothiazol-2-yl)-3-hydroxy-6-oxoxanthen-9-yl]benzene-1,3-dicarboxylic acid (CID 136706155) is 4-[2,7-bis(1,3-benzothiazol-2-yl)-3-hydroxy-6-oxoxanthen-9-yl]benzene-1,3-dicarboxylic acid.
What is the SMILES notation for 4-[2,7-bis(1,3-benzothiazol-2-yl)-3-hydroxy-6-oxoxanthen-9-yl]benzene-1,3-dicarboxylic acid?
The canonical SMILES for 4-[2,7-bis(1,3-benzothiazol-2-yl)-3-hydroxy-6-oxoxanthen-9-yl]benzene-1,3-dicarboxylic acid is O=C(O)c1ccc(-c2c3cc(-c4nc5ccccc5s4)c(=O)cc-3oc3cc(O)c(-c4nc5ccccc5s4)cc23)c(C(=O)O)c1.
What is the InChIKey of 4-[2,7-bis(1,3-benzothiazol-2-yl)-3-hydroxy-6-oxoxanthen-9-yl]benzene-1,3-dicarboxylic acid?
The InChIKey is NVSOFOCQDPXPKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H18N2O7S2/c38-25-14-27-21(12-19(25)32-36-23-5-1-3-7-29(23)45-32)31(17-10-9-16(34(40)41)11-18(17)35(42)43)22-13-20(26(39)15-28(22)44-27)33-37-24-6-2-4-8-30(24)46-33/h1-15,38H,(H,40,41)(H,42,43).
What are the key properties of 4-[2,7-bis(1,3-benzothiazol-2-yl)-3-hydroxy-6-oxoxanthen-9-yl]benzene-1,3-dicarboxylic acid?
4-[2,7-bis(1,3-benzothiazol-2-yl)-3-hydroxy-6-oxoxanthen-9-yl]benzene-1,3-dicarboxylic acid has a molecular weight of 642.67 g/mol, XLogP of 8.22, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,7-bis(1,3-benzothiazol-2-yl)-3-hydroxy-6-oxoxanthen-9-yl]benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 136706155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).