2-(3-oxoxanthen-9-yl)-4-[3-[2-[2-[3-[[2-[4-[(2-sulfanylidene-3H-1,3-benzothiazol-6-yl)oxymethyl]triazol-1-yl]acetyl]amino]propoxy]ethoxy]ethoxy]propylcarbamoyl]benzoic acid

C43H42N6O10S2 — CID 70834395

IUPAC2-(3-oxoxanthen-9-yl)-4-[3-[2-[2-[3-[[2-[4-[(2-sulfanylidene-3H-1,3-benzothiazol-6-yl)oxymethyl]triazol-1-yl]acetyl]amino]propoxy]ethoxy]ethoxy]propylcarbamoyl]benzoic acid
SMILESO=C(Cn1cc(COc2ccc3[nH]c(=S)sc3c2)nn1)NCCCOCCOCCOCCCNC(=O)c1ccc(C(=O)O)c(-c2c3ccc(=O)cc-3oc3ccccc23)c1
InChIInChI=1S/C43H42N6O10S2/c50-29-8-11-33-37(22-29)59-36-6-2-1-5-32(36)40(33)34-21-27(7-10-31(34)42(53)54)41(52)45-14-4-16-56-18-20-57-19-17-55-15-3-13-44-39(51)25-49-24-28(47-48-49)26-58-30-9-12-35-38(23-30)61-43(60)46-35/h1-2,5-12,21-24H,3-4,13-20,25-26H2,(H,44,51)(H,45,52)(H,46,60)(H,53,54)
InChIKeyIIUFZPMGGQKZKU-UHFFFAOYSA-N
MW866.97 g/mol
LogP6.08
Rot. Bonds22

About 2-(3-oxoxanthen-9-yl)-4-[3-[2-[2-[3-[[2-[4-[(2-sulfanylidene-3H-1,3-benzothiazol-6-yl)oxymethyl]triazol-1-yl]acetyl]amino]propoxy]ethoxy]ethoxy]propylcarbamoyl]benzoic acid

2-(3-oxoxanthen-9-yl)-4-[3-[2-[2-[3-[[2-[4-[(2-sulfanylidene-3H-1,3-benzothiazol-6-yl)oxymethyl]triazol-1-yl]acetyl]amino]propoxy]ethoxy]ethoxy]propylcarbamoyl]benzoic acid (PubChem CID 70834395) has the molecular formula C43H42N6O10S2 and a molecular weight of 866.97 g/mol. Its IUPAC name is 2-(3-oxoxanthen-9-yl)-4-[3-[2-[2-[3-[[2-[4-[(2-sulfanylidene-3H-1,3-benzothiazol-6-yl)oxymethyl]triazol-1-yl]acetyl]amino]propoxy]ethoxy]ethoxy]propylcarbamoyl]benzoic acid.

Molecular Properties

Compound Name2-(3-oxoxanthen-9-yl)-4-[3-[2-[2-[3-[[2-[4-[(2-sulfanylidene-3H-1,3-benzothiazol-6-yl)oxymethyl]triazol-1-yl]acetyl]amino]propoxy]ethoxy]ethoxy]propylcarbamoyl]benzoic acid
PubChem CID70834395
Molecular FormulaC43H42N6O10S2
Molecular Weight866.97 g/mol
Exact Mass866.24
IUPAC Name2-(3-oxoxanthen-9-yl)-4-[3-[2-[2-[3-[[2-[4-[(2-sulfanylidene-3H-1,3-benzothiazol-6-yl)oxymethyl]triazol-1-yl]acetyl]amino]propoxy]ethoxy]ethoxy]propylcarbamoyl]benzoic acid
SMILESO=C(Cn1cc(COc2ccc3[nH]c(=S)sc3c2)nn1)NCCCOCCOCCOCCCNC(=O)c1ccc(C(=O)O)c(-c2c3ccc(=O)cc-3oc3ccccc23)c1
InChIInChI=1S/C43H42N6O10S2/c50-29-8-11-33-37(22-29)59-36-6-2-1-5-32(36)40(33)34-21-27(7-10-31(34)42(53)54)41(52)45-14-4-16-56-18-20-57-19-17-55-15-3-13-44-39(51)25-49-24-28(47-48-49)26-58-30-9-12-35-38(23-30)61-43(60)46-35/h1-2,5-12,21-24H,3-4,13-20,25-26H2,(H,44,51)(H,45,52)(H,46,60)(H,53,54)
InChIKeyIIUFZPMGGQKZKU-UHFFFAOYSA-N
XLogP6.08
TPSA209.13 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds22
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500866.97
LogP ≤ 56.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 2-(3-oxoxanthen-9-yl)-4-[3-[2-[2-[3-[[2-[4-[(2-sulfanylidene-3H-1,3-benzothiazol-6-yl)oxymethyl]triazol-1-yl]acetyl]amino]propoxy]ethoxy]ethoxy]propylcarbamoyl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[amino-[4-[10-[4-[2-[2-[2-[4-[[[3-carboxy-4-(3-hydroxy-6-oxoxanthen-9-yl)benzoyl]amino]methyl]triazol-1-yl]ethoxy]ethoxy]ethyl]phenoxy]decoxy]phenyl]methylidene]azanium
CID 155636496
4-[[6-[2-[2-(6-chlorohexoxy)ethoxy]ethylamino]-6-oxohexyl]carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;1,2-diethoxyethane;ethane
CID 142932763
4-[[1-[2-[2-[2-[(7-hydroxy-2-oxo-3-phenylsulfanylcarbonylchromen-5-yl)methoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
CID 46913791
5-[2-(4-ethyltriazol-1-yl)ethylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
CID 88589301
5-[(1-ethyltriazol-4-yl)methylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
CID 88571757
5-[2-[2-[3-[[1-amino-6-(methylamino)-1-oxohexan-2-yl]amino]-3-oxopropoxy]ethoxy]ethylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
CID 153290906
tert-butyl N-[3-[2-[2-[3-[[2-[4-[(2-aminoperoxysulfanyl-1,3-benzothiazol-6-yl)oxymethyl]triazol-1-yl]acetyl]amino]propoxy]ethoxy]ethoxy]propyl]carbamate
CID 59552704
N-[[1-[2-[4-(3-hydroxy-6-oxoxanthen-9-yl)-3-methylphenoxy]ethyl]triazol-4-yl]methyl]-3,5-dinitrobenzamide
CID 126579739
5-[2-[3-[[1-amino-6-(methylamino)-1-oxohexan-2-yl]amino]-3-oxopropoxy]ethylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
CID 153290907
4-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-2-(3-oxoxanthen-9-yl)benzoic acid;5-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-2-(3-oxoxanthen-9-yl)benzoic acid
CID 172641401
5-[(4-carboxy-4-oxobutyl)carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
CID 58362055
[9-[2-carboxy-5-[2-(2-hexoxyethoxy)ethylcarbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium
CID 154700563

Frequently Asked Questions

What is the IUPAC name of 2-(3-oxoxanthen-9-yl)-4-[3-[2-[2-[3-[[2-[4-[(2-sulfanylidene-3H-1,3-benzothiazol-6-yl)oxymethyl]triazol-1-yl]acetyl]amino]propoxy]ethoxy]ethoxy]propylcarbamoyl]benzoic acid?
The IUPAC name of 2-(3-oxoxanthen-9-yl)-4-[3-[2-[2-[3-[[2-[4-[(2-sulfanylidene-3H-1,3-benzothiazol-6-yl)oxymethyl]triazol-1-yl]acetyl]amino]propoxy]ethoxy]ethoxy]propylcarbamoyl]benzoic acid (CID 70834395) is 2-(3-oxoxanthen-9-yl)-4-[3-[2-[2-[3-[[2-[4-[(2-sulfanylidene-3H-1,3-benzothiazol-6-yl)oxymethyl]triazol-1-yl]acetyl]amino]propoxy]ethoxy]ethoxy]propylcarbamoyl]benzoic acid.
What is the SMILES notation for 2-(3-oxoxanthen-9-yl)-4-[3-[2-[2-[3-[[2-[4-[(2-sulfanylidene-3H-1,3-benzothiazol-6-yl)oxymethyl]triazol-1-yl]acetyl]amino]propoxy]ethoxy]ethoxy]propylcarbamoyl]benzoic acid?
The canonical SMILES for 2-(3-oxoxanthen-9-yl)-4-[3-[2-[2-[3-[[2-[4-[(2-sulfanylidene-3H-1,3-benzothiazol-6-yl)oxymethyl]triazol-1-yl]acetyl]amino]propoxy]ethoxy]ethoxy]propylcarbamoyl]benzoic acid is O=C(Cn1cc(COc2ccc3[nH]c(=S)sc3c2)nn1)NCCCOCCOCCOCCCNC(=O)c1ccc(C(=O)O)c(-c2c3ccc(=O)cc-3oc3ccccc23)c1.
What is the InChIKey of 2-(3-oxoxanthen-9-yl)-4-[3-[2-[2-[3-[[2-[4-[(2-sulfanylidene-3H-1,3-benzothiazol-6-yl)oxymethyl]triazol-1-yl]acetyl]amino]propoxy]ethoxy]ethoxy]propylcarbamoyl]benzoic acid?
The InChIKey is IIUFZPMGGQKZKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H42N6O10S2/c50-29-8-11-33-37(22-29)59-36-6-2-1-5-32(36)40(33)34-21-27(7-10-31(34)42(53)54)41(52)45-14-4-16-56-18-20-57-19-17-55-15-3-13-44-39(51)25-49-24-28(47-48-49)26-58-30-9-12-35-38(23-30)61-43(60)46-35/h1-2,5-12,21-24H,3-4,13-20,25-26H2,(H,44,51)(H,45,52)(H,46,60)(H,53,54).
What are the key properties of 2-(3-oxoxanthen-9-yl)-4-[3-[2-[2-[3-[[2-[4-[(2-sulfanylidene-3H-1,3-benzothiazol-6-yl)oxymethyl]triazol-1-yl]acetyl]amino]propoxy]ethoxy]ethoxy]propylcarbamoyl]benzoic acid?
2-(3-oxoxanthen-9-yl)-4-[3-[2-[2-[3-[[2-[4-[(2-sulfanylidene-3H-1,3-benzothiazol-6-yl)oxymethyl]triazol-1-yl]acetyl]amino]propoxy]ethoxy]ethoxy]propylcarbamoyl]benzoic acid has a molecular weight of 866.97 g/mol, XLogP of 6.08, 22 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-oxoxanthen-9-yl)-4-[3-[2-[2-[3-[[2-[4-[(2-sulfanylidene-3H-1,3-benzothiazol-6-yl)oxymethyl]triazol-1-yl]acetyl]amino]propoxy]ethoxy]ethoxy]propylcarbamoyl]benzoic acid is sourced from PubChem (CID 70834395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).