[1-[6-[2-(5-methyl-2-phenyl-1,3-thiazol-4-yl)ethoxy]-1H-indol-2-yl]-2-phosphonoethyl]phosphonic acid

C22H24N2O7P2S — CID 87966433

IUPAC[1-[6-[2-(5-methyl-2-phenyl-1,3-thiazol-4-yl)ethoxy]-1H-indol-2-yl]-2-phosphonoethyl]phosphonic acid
SMILESCc1sc(-c2ccccc2)nc1CCOc1ccc2cc(C(CP(=O)(O)O)P(=O)(O)O)[nH]c2c1
InChIInChI=1S/C22H24N2O7P2S/c1-14-18(24-22(34-14)15-5-3-2-4-6-15)9-10-31-17-8-7-16-11-20(23-19(16)12-17)21(33(28,29)30)13-32(25,26)27/h2-8,11-12,21,23H,9-10,13H2,1H3,(H2,25,26,27)(H2,28,29,30)
InChIKeyXNUGCUIBWMZQMF-UHFFFAOYSA-N
MW522.46 g/mol
LogP4.62
Rot. Bonds9

About [1-[6-[2-(5-methyl-2-phenyl-1,3-thiazol-4-yl)ethoxy]-1H-indol-2-yl]-2-phosphonoethyl]phosphonic acid

[1-[6-[2-(5-methyl-2-phenyl-1,3-thiazol-4-yl)ethoxy]-1H-indol-2-yl]-2-phosphonoethyl]phosphonic acid (PubChem CID 87966433) has the molecular formula C22H24N2O7P2S and a molecular weight of 522.46 g/mol. Its IUPAC name is [1-[6-[2-(5-methyl-2-phenyl-1,3-thiazol-4-yl)ethoxy]-1H-indol-2-yl]-2-phosphonoethyl]phosphonic acid.

Molecular Properties

Compound Name[1-[6-[2-(5-methyl-2-phenyl-1,3-thiazol-4-yl)ethoxy]-1H-indol-2-yl]-2-phosphonoethyl]phosphonic acid
PubChem CID87966433
Molecular FormulaC22H24N2O7P2S
Molecular Weight522.46 g/mol
Exact Mass522.08
IUPAC Name[1-[6-[2-(5-methyl-2-phenyl-1,3-thiazol-4-yl)ethoxy]-1H-indol-2-yl]-2-phosphonoethyl]phosphonic acid
SMILESCc1sc(-c2ccccc2)nc1CCOc1ccc2cc(C(CP(=O)(O)O)P(=O)(O)O)[nH]c2c1
InChIInChI=1S/C22H24N2O7P2S/c1-14-18(24-22(34-14)15-5-3-2-4-6-15)9-10-31-17-8-7-16-11-20(23-19(16)12-17)21(33(28,29)30)13-32(25,26)27/h2-8,11-12,21,23H,9-10,13H2,1H3,(H2,25,26,27)(H2,28,29,30)
InChIKeyXNUGCUIBWMZQMF-UHFFFAOYSA-N
XLogP4.62
TPSA152.97 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.46
LogP ≤ 54.62
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 5-[2-(5-methyl-2-phenyl-1,3-thiazol-4-yl)ethoxy]-1H-indole-2-carboxylate
CID 22676745
(2S)-2-amino-3-[4-[2-(5-methyl-2-phenyl-1,3-thiazol-4-yl)ethoxy]phenyl]propanoic acid
CID 18343041
lithium;2-[(2,4-dichlorobenzoyl)amino]-5-[2-(5-methyl-2-phenyl-1,3-thiazol-4-yl)ethoxy]benzoic acid;hydride
CID 173235311
2-[2-diethoxyphosphoryl-2-[5-[2-(5-methyl-2-phenyl-1,3-thiazol-4-yl)ethoxy]-1-benzothiophen-2-yl]ethyl]-1,3,2λ5-dioxaphosphinane 2-oxide
CID 57481148
(4-methoxyphenyl) N-ethyl-N-[1-[4-[2-(5-methyl-2-phenyl-1,3-thiazol-4-yl)ethoxy]phenyl]ethyl]carbamate
CID 22087790
2-[5-methyl-2-(4-phenylphenyl)-1,3-thiazol-4-yl]ethanol
CID 22633505
2-[(4-methoxyphenoxy)carbonyl-[(1R)-1-[4-[2-(5-methyl-2-phenyl-1,3-thiazol-4-yl)ethoxy]phenyl]ethyl]amino]acetic acid;5-methyl-2-phenyl-4-propyl-1,3-thiazole
CID 158731276
3-[2-methyl-4-[2-[5-methyl-2-[6-(2-methylphenyl)-3-pyridinyl]-1,3-thiazol-4-yl]ethoxy]phenyl]propanoic acid
CID 58626653
2-[5-[2-(5-methyl-2-pyridin-4-yl-1,3-thiazol-4-yl)ethoxy]indol-1-yl]acetic acid
CID 11349905
5-methyl-2-(4-phenylphenyl)-4-propyl-1,3-thiazole
CID 142193708
acetic acid;2-(3,4-dichlorophenyl)-4-[2-(2,3-dihydro-1H-inden-5-yloxy)ethyl]-5-methyl-1,3-thiazole
CID 142365867
[5-[2-[5-methyl-2-(4-propan-2-ylphenyl)-1,3-thiazol-4-yl]ethoxy]-2,3-dihydro-1H-inden-1-yl] acetate
CID 69144373

Frequently Asked Questions

What is the IUPAC name of [1-[6-[2-(5-methyl-2-phenyl-1,3-thiazol-4-yl)ethoxy]-1H-indol-2-yl]-2-phosphonoethyl]phosphonic acid?
The IUPAC name of [1-[6-[2-(5-methyl-2-phenyl-1,3-thiazol-4-yl)ethoxy]-1H-indol-2-yl]-2-phosphonoethyl]phosphonic acid (CID 87966433) is [1-[6-[2-(5-methyl-2-phenyl-1,3-thiazol-4-yl)ethoxy]-1H-indol-2-yl]-2-phosphonoethyl]phosphonic acid.
What is the SMILES notation for [1-[6-[2-(5-methyl-2-phenyl-1,3-thiazol-4-yl)ethoxy]-1H-indol-2-yl]-2-phosphonoethyl]phosphonic acid?
The canonical SMILES for [1-[6-[2-(5-methyl-2-phenyl-1,3-thiazol-4-yl)ethoxy]-1H-indol-2-yl]-2-phosphonoethyl]phosphonic acid is Cc1sc(-c2ccccc2)nc1CCOc1ccc2cc(C(CP(=O)(O)O)P(=O)(O)O)[nH]c2c1.
What is the InChIKey of [1-[6-[2-(5-methyl-2-phenyl-1,3-thiazol-4-yl)ethoxy]-1H-indol-2-yl]-2-phosphonoethyl]phosphonic acid?
The InChIKey is XNUGCUIBWMZQMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O7P2S/c1-14-18(24-22(34-14)15-5-3-2-4-6-15)9-10-31-17-8-7-16-11-20(23-19(16)12-17)21(33(28,29)30)13-32(25,26)27/h2-8,11-12,21,23H,9-10,13H2,1H3,(H2,25,26,27)(H2,28,29,30).
What are the key properties of [1-[6-[2-(5-methyl-2-phenyl-1,3-thiazol-4-yl)ethoxy]-1H-indol-2-yl]-2-phosphonoethyl]phosphonic acid?
[1-[6-[2-(5-methyl-2-phenyl-1,3-thiazol-4-yl)ethoxy]-1H-indol-2-yl]-2-phosphonoethyl]phosphonic acid has a molecular weight of 522.46 g/mol, XLogP of 4.62, 9 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[6-[2-(5-methyl-2-phenyl-1,3-thiazol-4-yl)ethoxy]-1H-indol-2-yl]-2-phosphonoethyl]phosphonic acid is sourced from PubChem (CID 87966433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).