ethoxy-[3-methoxy-4-[[2-[2-[3-(trifluoromethoxy)phenyl]ethynyl]-1,3-thiazol-4-yl]sulfanylamino]phenyl]phosphinic acid

C21H18F3N2O5PS2 — CID 167475877

IUPACethoxy-[3-methoxy-4-[[2-[2-[3-(trifluoromethoxy)phenyl]ethynyl]-1,3-thiazol-4-yl]sulfanylamino]phenyl]phosphinic acid
SMILESCCOP(=O)(O)c1ccc(NSc2csc(C#Cc3cccc(OC(F)(F)F)c3)n2)c(OC)c1
InChIInChI=1S/C21H18F3N2O5PS2/c1-3-30-32(27,28)16-8-9-17(18(12-16)29-2)26-34-20-13-33-19(25-20)10-7-14-5-4-6-15(11-14)31-21(22,23)24/h4-6,8-9,11-13,26H,3H2,1-2H3,(H,27,28)
InChIKeyYQALYFCHEXOGDS-UHFFFAOYSA-N
MW530.49 g/mol
LogP5.42
Rot. Bonds8

About ethoxy-[3-methoxy-4-[[2-[2-[3-(trifluoromethoxy)phenyl]ethynyl]-1,3-thiazol-4-yl]sulfanylamino]phenyl]phosphinic acid

ethoxy-[3-methoxy-4-[[2-[2-[3-(trifluoromethoxy)phenyl]ethynyl]-1,3-thiazol-4-yl]sulfanylamino]phenyl]phosphinic acid (PubChem CID 167475877) has the molecular formula C21H18F3N2O5PS2 and a molecular weight of 530.49 g/mol. Its IUPAC name is ethoxy-[3-methoxy-4-[[2-[2-[3-(trifluoromethoxy)phenyl]ethynyl]-1,3-thiazol-4-yl]sulfanylamino]phenyl]phosphinic acid.

Molecular Properties

Compound Nameethoxy-[3-methoxy-4-[[2-[2-[3-(trifluoromethoxy)phenyl]ethynyl]-1,3-thiazol-4-yl]sulfanylamino]phenyl]phosphinic acid
PubChem CID167475877
Molecular FormulaC21H18F3N2O5PS2
Molecular Weight530.49 g/mol
Exact Mass530.03
IUPAC Nameethoxy-[3-methoxy-4-[[2-[2-[3-(trifluoromethoxy)phenyl]ethynyl]-1,3-thiazol-4-yl]sulfanylamino]phenyl]phosphinic acid
SMILESCCOP(=O)(O)c1ccc(NSc2csc(C#Cc3cccc(OC(F)(F)F)c3)n2)c(OC)c1
InChIInChI=1S/C21H18F3N2O5PS2/c1-3-30-32(27,28)16-8-9-17(18(12-16)29-2)26-34-20-13-33-19(25-20)10-7-14-5-4-6-15(11-14)31-21(22,23)24/h4-6,8-9,11-13,26H,3H2,1-2H3,(H,27,28)
InChIKeyYQALYFCHEXOGDS-UHFFFAOYSA-N
XLogP5.42
TPSA89.91 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.49
LogP ≤ 55.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-methoxy-4-[[2-[2-[4-(trifluoromethoxy)phenyl]ethynyl]-1,3-thiazol-4-yl]sulfanylamino]benzoic acid
CID 167475311
3-methoxy-4-[[2-[2-(4-nitrophenyl)ethynyl]-1,3-thiazol-4-yl]sulfanylamino]benzoic acid
CID 167476809
3-methoxy-4-[[2-[2-[2-methoxy-5-(trifluoromethoxy)phenyl]ethynyl]-1,3-thiazol-4-yl]sulfonylamino]benzoic acid
CID 167476721
3-methoxy-4-[[2-(2-methylnaphthalen-1-yl)-1,3-thiazol-4-yl]sulfanylamino]benzoic acid
CID 167475917
1-prop-1-ynyl-3-(trifluoromethoxy)benzene
CID 118288273
3-methoxy-4-[[2-[2-(3-methylphenyl)ethynyl]-1,3-thiazol-4-yl]sulfonylamino]benzoic acid
CID 167476813
4-[[2-(3-cyclohexylphenyl)-1,3-thiazol-4-yl]sulfanylamino]-3-methoxybenzoic acid
CID 167476127
2-[[6-chloro-3-[2-[3-(trifluoromethoxy)phenyl]ethynyl]imidazo[1,2-a]pyridin-2-yl]methyl-methylamino]acetic acid
CID 73052136
4-[3-(trifluoromethoxy)phenyl]but-3-yn-2-amine
CID 114418792
(S)-diethoxyphosphoryl-[3-(trifluoromethoxy)phenyl]methanamine
CID 171191880
ethyl 2-methoxy-6-(trifluoromethoxy)benzoate
CID 170997101
methyl 2-[2-methoxy-5-(trifluoromethoxy)phenyl]acetate
CID 170997187

Frequently Asked Questions

What is the IUPAC name of ethoxy-[3-methoxy-4-[[2-[2-[3-(trifluoromethoxy)phenyl]ethynyl]-1,3-thiazol-4-yl]sulfanylamino]phenyl]phosphinic acid?
The IUPAC name of ethoxy-[3-methoxy-4-[[2-[2-[3-(trifluoromethoxy)phenyl]ethynyl]-1,3-thiazol-4-yl]sulfanylamino]phenyl]phosphinic acid (CID 167475877) is ethoxy-[3-methoxy-4-[[2-[2-[3-(trifluoromethoxy)phenyl]ethynyl]-1,3-thiazol-4-yl]sulfanylamino]phenyl]phosphinic acid.
What is the SMILES notation for ethoxy-[3-methoxy-4-[[2-[2-[3-(trifluoromethoxy)phenyl]ethynyl]-1,3-thiazol-4-yl]sulfanylamino]phenyl]phosphinic acid?
The canonical SMILES for ethoxy-[3-methoxy-4-[[2-[2-[3-(trifluoromethoxy)phenyl]ethynyl]-1,3-thiazol-4-yl]sulfanylamino]phenyl]phosphinic acid is CCOP(=O)(O)c1ccc(NSc2csc(C#Cc3cccc(OC(F)(F)F)c3)n2)c(OC)c1.
What is the InChIKey of ethoxy-[3-methoxy-4-[[2-[2-[3-(trifluoromethoxy)phenyl]ethynyl]-1,3-thiazol-4-yl]sulfanylamino]phenyl]phosphinic acid?
The InChIKey is YQALYFCHEXOGDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N2O5PS2/c1-3-30-32(27,28)16-8-9-17(18(12-16)29-2)26-34-20-13-33-19(25-20)10-7-14-5-4-6-15(11-14)31-21(22,23)24/h4-6,8-9,11-13,26H,3H2,1-2H3,(H,27,28).
What are the key properties of ethoxy-[3-methoxy-4-[[2-[2-[3-(trifluoromethoxy)phenyl]ethynyl]-1,3-thiazol-4-yl]sulfanylamino]phenyl]phosphinic acid?
ethoxy-[3-methoxy-4-[[2-[2-[3-(trifluoromethoxy)phenyl]ethynyl]-1,3-thiazol-4-yl]sulfanylamino]phenyl]phosphinic acid has a molecular weight of 530.49 g/mol, XLogP of 5.42, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethoxy-[3-methoxy-4-[[2-[2-[3-(trifluoromethoxy)phenyl]ethynyl]-1,3-thiazol-4-yl]sulfanylamino]phenyl]phosphinic acid is sourced from PubChem (CID 167475877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).