2-[4-[2,7-bis(1,3-benzothiazol-2-yl)-3-hydroxy-6-oxoxanthen-9-yl]-2-[2-[2-[bis(carboxymethyl)amino]phenoxy]ethoxy]-N-(carboxymethyl)anilino]acetic acid

C49H36N4O13S2 — CID 135974074

IUPAC2-[4-[2,7-bis(1,3-benzothiazol-2-yl)-3-hydroxy-6-oxoxanthen-9-yl]-2-[2-[2-[bis(carboxymethyl)amino]phenoxy]ethoxy]-N-(carboxymethyl)anilino]acetic acid
SMILESO=C(O)CN(CC(=O)O)c1ccccc1OCCOc1cc(-c2c3cc(-c4nc5ccccc5s4)c(=O)cc-3oc3cc(O)c(-c4nc5ccccc5s4)cc23)ccc1N(CC(=O)O)CC(=O)O
InChIInChI=1S/C49H36N4O13S2/c54-35-20-38-29(18-27(35)48-50-31-7-1-5-11-41(31)67-48)47(30-19-28(36(55)21-39(30)66-38)49-51-32-8-2-6-12-42(32)68-49)26-13-14-34(53(24-45(60)61)25-46(62)63)40(17-26)65-16-15-64-37-10-4-3-9-33(37)52(22-43(56)57)23-44(58)59/h1-14,17-21,54H,15-16,22-25H2,(H,56,57)(H,58,59)(H,60,61)(H,62,63)
InChIKeyLRJJPFDPSKMTDO-UHFFFAOYSA-N
MW952.98 g/mol
LogP8.23
Rot. Bonds18

About 2-[4-[2,7-bis(1,3-benzothiazol-2-yl)-3-hydroxy-6-oxoxanthen-9-yl]-2-[2-[2-[bis(carboxymethyl)amino]phenoxy]ethoxy]-N-(carboxymethyl)anilino]acetic acid

2-[4-[2,7-bis(1,3-benzothiazol-2-yl)-3-hydroxy-6-oxoxanthen-9-yl]-2-[2-[2-[bis(carboxymethyl)amino]phenoxy]ethoxy]-N-(carboxymethyl)anilino]acetic acid (PubChem CID 135974074) has the molecular formula C49H36N4O13S2 and a molecular weight of 952.98 g/mol. Its IUPAC name is 2-[4-[2,7-bis(1,3-benzothiazol-2-yl)-3-hydroxy-6-oxoxanthen-9-yl]-2-[2-[2-[bis(carboxymethyl)amino]phenoxy]ethoxy]-N-(carboxymethyl)anilino]acetic acid.

Molecular Properties

Compound Name2-[4-[2,7-bis(1,3-benzothiazol-2-yl)-3-hydroxy-6-oxoxanthen-9-yl]-2-[2-[2-[bis(carboxymethyl)amino]phenoxy]ethoxy]-N-(carboxymethyl)anilino]acetic acid
PubChem CID135974074
Molecular FormulaC49H36N4O13S2
Molecular Weight952.98 g/mol
Exact Mass952.17
IUPAC Name2-[4-[2,7-bis(1,3-benzothiazol-2-yl)-3-hydroxy-6-oxoxanthen-9-yl]-2-[2-[2-[bis(carboxymethyl)amino]phenoxy]ethoxy]-N-(carboxymethyl)anilino]acetic acid
SMILESO=C(O)CN(CC(=O)O)c1ccccc1OCCOc1cc(-c2c3cc(-c4nc5ccccc5s4)c(=O)cc-3oc3cc(O)c(-c4nc5ccccc5s4)cc23)ccc1N(CC(=O)O)CC(=O)O
InChIInChI=1S/C49H36N4O13S2/c54-35-20-38-29(18-27(35)48-50-31-7-1-5-11-41(31)67-48)47(30-19-28(36(55)21-39(30)66-38)49-51-32-8-2-6-12-42(32)68-49)26-13-14-34(53(24-45(60)61)25-46(62)63)40(17-26)65-16-15-64-37-10-4-3-9-33(37)52(22-43(56)57)23-44(58)59/h1-14,17-21,54H,15-16,22-25H2,(H,56,57)(H,58,59)(H,60,61)(H,62,63)
InChIKeyLRJJPFDPSKMTDO-UHFFFAOYSA-N
XLogP8.23
TPSA250.36 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds18
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500952.98
LogP ≤ 58.23
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2,7-bis(1,3-benzothiazol-2-yl)-3-hydroxy-6-oxoxanthen-9-yl]-2-[2-[2-[bis(carboxymethyl)amino]phenoxy]ethoxy]-N-(carboxymethyl)anilino]acetic acid?
The IUPAC name of 2-[4-[2,7-bis(1,3-benzothiazol-2-yl)-3-hydroxy-6-oxoxanthen-9-yl]-2-[2-[2-[bis(carboxymethyl)amino]phenoxy]ethoxy]-N-(carboxymethyl)anilino]acetic acid (CID 135974074) is 2-[4-[2,7-bis(1,3-benzothiazol-2-yl)-3-hydroxy-6-oxoxanthen-9-yl]-2-[2-[2-[bis(carboxymethyl)amino]phenoxy]ethoxy]-N-(carboxymethyl)anilino]acetic acid.
What is the SMILES notation for 2-[4-[2,7-bis(1,3-benzothiazol-2-yl)-3-hydroxy-6-oxoxanthen-9-yl]-2-[2-[2-[bis(carboxymethyl)amino]phenoxy]ethoxy]-N-(carboxymethyl)anilino]acetic acid?
The canonical SMILES for 2-[4-[2,7-bis(1,3-benzothiazol-2-yl)-3-hydroxy-6-oxoxanthen-9-yl]-2-[2-[2-[bis(carboxymethyl)amino]phenoxy]ethoxy]-N-(carboxymethyl)anilino]acetic acid is O=C(O)CN(CC(=O)O)c1ccccc1OCCOc1cc(-c2c3cc(-c4nc5ccccc5s4)c(=O)cc-3oc3cc(O)c(-c4nc5ccccc5s4)cc23)ccc1N(CC(=O)O)CC(=O)O.
What is the InChIKey of 2-[4-[2,7-bis(1,3-benzothiazol-2-yl)-3-hydroxy-6-oxoxanthen-9-yl]-2-[2-[2-[bis(carboxymethyl)amino]phenoxy]ethoxy]-N-(carboxymethyl)anilino]acetic acid?
The InChIKey is LRJJPFDPSKMTDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H36N4O13S2/c54-35-20-38-29(18-27(35)48-50-31-7-1-5-11-41(31)67-48)47(30-19-28(36(55)21-39(30)66-38)49-51-32-8-2-6-12-42(32)68-49)26-13-14-34(53(24-45(60)61)25-46(62)63)40(17-26)65-16-15-64-37-10-4-3-9-33(37)52(22-43(56)57)23-44(58)59/h1-14,17-21,54H,15-16,22-25H2,(H,56,57)(H,58,59)(H,60,61)(H,62,63).
What are the key properties of 2-[4-[2,7-bis(1,3-benzothiazol-2-yl)-3-hydroxy-6-oxoxanthen-9-yl]-2-[2-[2-[bis(carboxymethyl)amino]phenoxy]ethoxy]-N-(carboxymethyl)anilino]acetic acid?
2-[4-[2,7-bis(1,3-benzothiazol-2-yl)-3-hydroxy-6-oxoxanthen-9-yl]-2-[2-[2-[bis(carboxymethyl)amino]phenoxy]ethoxy]-N-(carboxymethyl)anilino]acetic acid has a molecular weight of 952.98 g/mol, XLogP of 8.23, 18 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2,7-bis(1,3-benzothiazol-2-yl)-3-hydroxy-6-oxoxanthen-9-yl]-2-[2-[2-[bis(carboxymethyl)amino]phenoxy]ethoxy]-N-(carboxymethyl)anilino]acetic acid is sourced from PubChem (CID 135974074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).