2-[2-(4-methoxyphenyl)-4-oxo-3-[5-sulfanylidene-3-[(2,4,6-trichlorophenoxy)methyl]-1H-1,2,4-triazol-4-yl]-1,3-thiazolidin-5-yl]acetic acid

C21H17Cl3N4O5S2 — CID 11585020

IUPAC2-[2-(4-methoxyphenyl)-4-oxo-3-[5-sulfanylidene-3-[(2,4,6-trichlorophenoxy)methyl]-1H-1,2,4-triazol-4-yl]-1,3-thiazolidin-5-yl]acetic acid
SMILESCOc1ccc(C2SC(CC(=O)O)C(=O)N2n2c(COc3c(Cl)cc(Cl)cc3Cl)n[nH]c2=S)cc1
InChIInChI=1S/C21H17Cl3N4O5S2/c1-32-12-4-2-10(3-5-12)20-28(19(31)15(35-20)8-17(29)30)27-16(25-26-21(27)34)9-33-18-13(23)6-11(22)7-14(18)24/h2-7,15,20H,8-9H2,1H3,(H,26,34)(H,29,30)
InChIKeyMWFQCDNVFRDOPE-UHFFFAOYSA-N
MW575.88 g/mol
LogP5.24
Rot. Bonds8

About 2-[2-(4-methoxyphenyl)-4-oxo-3-[5-sulfanylidene-3-[(2,4,6-trichlorophenoxy)methyl]-1H-1,2,4-triazol-4-yl]-1,3-thiazolidin-5-yl]acetic acid

2-[2-(4-methoxyphenyl)-4-oxo-3-[5-sulfanylidene-3-[(2,4,6-trichlorophenoxy)methyl]-1H-1,2,4-triazol-4-yl]-1,3-thiazolidin-5-yl]acetic acid (PubChem CID 11585020) has the molecular formula C21H17Cl3N4O5S2 and a molecular weight of 575.88 g/mol. Its IUPAC name is 2-[2-(4-methoxyphenyl)-4-oxo-3-[5-sulfanylidene-3-[(2,4,6-trichlorophenoxy)methyl]-1H-1,2,4-triazol-4-yl]-1,3-thiazolidin-5-yl]acetic acid.

Molecular Properties

Compound Name2-[2-(4-methoxyphenyl)-4-oxo-3-[5-sulfanylidene-3-[(2,4,6-trichlorophenoxy)methyl]-1H-1,2,4-triazol-4-yl]-1,3-thiazolidin-5-yl]acetic acid
PubChem CID11585020
Molecular FormulaC21H17Cl3N4O5S2
Molecular Weight575.88 g/mol
Exact Mass573.97
IUPAC Name2-[2-(4-methoxyphenyl)-4-oxo-3-[5-sulfanylidene-3-[(2,4,6-trichlorophenoxy)methyl]-1H-1,2,4-triazol-4-yl]-1,3-thiazolidin-5-yl]acetic acid
SMILESCOc1ccc(C2SC(CC(=O)O)C(=O)N2n2c(COc3c(Cl)cc(Cl)cc3Cl)n[nH]c2=S)cc1
InChIInChI=1S/C21H17Cl3N4O5S2/c1-32-12-4-2-10(3-5-12)20-28(19(31)15(35-20)8-17(29)30)27-16(25-26-21(27)34)9-33-18-13(23)6-11(22)7-14(18)24/h2-7,15,20H,8-9H2,1H3,(H,26,34)(H,29,30)
InChIKeyMWFQCDNVFRDOPE-UHFFFAOYSA-N
XLogP5.24
TPSA109.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.88
LogP ≤ 55.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-methoxyphenyl)-4-oxo-3-[5-sulfanylidene-3-[(2,4,6-trichlorophenoxy)methyl]-1H-1,2,4-triazol-4-yl]-1,3-thiazolidin-5-yl]acetic acid?
The IUPAC name of 2-[2-(4-methoxyphenyl)-4-oxo-3-[5-sulfanylidene-3-[(2,4,6-trichlorophenoxy)methyl]-1H-1,2,4-triazol-4-yl]-1,3-thiazolidin-5-yl]acetic acid (CID 11585020) is 2-[2-(4-methoxyphenyl)-4-oxo-3-[5-sulfanylidene-3-[(2,4,6-trichlorophenoxy)methyl]-1H-1,2,4-triazol-4-yl]-1,3-thiazolidin-5-yl]acetic acid.
What is the SMILES notation for 2-[2-(4-methoxyphenyl)-4-oxo-3-[5-sulfanylidene-3-[(2,4,6-trichlorophenoxy)methyl]-1H-1,2,4-triazol-4-yl]-1,3-thiazolidin-5-yl]acetic acid?
The canonical SMILES for 2-[2-(4-methoxyphenyl)-4-oxo-3-[5-sulfanylidene-3-[(2,4,6-trichlorophenoxy)methyl]-1H-1,2,4-triazol-4-yl]-1,3-thiazolidin-5-yl]acetic acid is COc1ccc(C2SC(CC(=O)O)C(=O)N2n2c(COc3c(Cl)cc(Cl)cc3Cl)n[nH]c2=S)cc1.
What is the InChIKey of 2-[2-(4-methoxyphenyl)-4-oxo-3-[5-sulfanylidene-3-[(2,4,6-trichlorophenoxy)methyl]-1H-1,2,4-triazol-4-yl]-1,3-thiazolidin-5-yl]acetic acid?
The InChIKey is MWFQCDNVFRDOPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17Cl3N4O5S2/c1-32-12-4-2-10(3-5-12)20-28(19(31)15(35-20)8-17(29)30)27-16(25-26-21(27)34)9-33-18-13(23)6-11(22)7-14(18)24/h2-7,15,20H,8-9H2,1H3,(H,26,34)(H,29,30).
What are the key properties of 2-[2-(4-methoxyphenyl)-4-oxo-3-[5-sulfanylidene-3-[(2,4,6-trichlorophenoxy)methyl]-1H-1,2,4-triazol-4-yl]-1,3-thiazolidin-5-yl]acetic acid?
2-[2-(4-methoxyphenyl)-4-oxo-3-[5-sulfanylidene-3-[(2,4,6-trichlorophenoxy)methyl]-1H-1,2,4-triazol-4-yl]-1,3-thiazolidin-5-yl]acetic acid has a molecular weight of 575.88 g/mol, XLogP of 5.24, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-methoxyphenyl)-4-oxo-3-[5-sulfanylidene-3-[(2,4,6-trichlorophenoxy)methyl]-1H-1,2,4-triazol-4-yl]-1,3-thiazolidin-5-yl]acetic acid is sourced from PubChem (CID 11585020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).