methyl 4-[[2-(2,4-dimethoxyanilino)-5-(trifluoromethyl)-4-pyridinyl]amino]-2-methylsulfanyl-1,3-thiazole-5-carboxylate

C20H19F3N4O4S2 — CID 25069996

IUPACmethyl 4-[[2-(2,4-dimethoxyanilino)-5-(trifluoromethyl)-4-pyridinyl]amino]-2-methylsulfanyl-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(SC)nc1Nc1cc(Nc2ccc(OC)cc2OC)ncc1C(F)(F)F
InChIInChI=1S/C20H19F3N4O4S2/c1-29-10-5-6-12(14(7-10)30-2)25-15-8-13(11(9-24-15)20(21,22)23)26-17-16(18(28)31-3)33-19(27-17)32-4/h5-9H,1-4H3,(H2,24,25,26)
InChIKeyIVWOPFGJWHXZEG-UHFFFAOYSA-N
MW500.52 g/mol
LogP5.57
Rot. Bonds8

About methyl 4-[[2-(2,4-dimethoxyanilino)-5-(trifluoromethyl)-4-pyridinyl]amino]-2-methylsulfanyl-1,3-thiazole-5-carboxylate

methyl 4-[[2-(2,4-dimethoxyanilino)-5-(trifluoromethyl)-4-pyridinyl]amino]-2-methylsulfanyl-1,3-thiazole-5-carboxylate (PubChem CID 25069996) has the molecular formula C20H19F3N4O4S2 and a molecular weight of 500.52 g/mol. Its IUPAC name is methyl 4-[[2-(2,4-dimethoxyanilino)-5-(trifluoromethyl)-4-pyridinyl]amino]-2-methylsulfanyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-[[2-(2,4-dimethoxyanilino)-5-(trifluoromethyl)-4-pyridinyl]amino]-2-methylsulfanyl-1,3-thiazole-5-carboxylate
PubChem CID25069996
Molecular FormulaC20H19F3N4O4S2
Molecular Weight500.52 g/mol
Exact Mass500.08
IUPAC Namemethyl 4-[[2-(2,4-dimethoxyanilino)-5-(trifluoromethyl)-4-pyridinyl]amino]-2-methylsulfanyl-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(SC)nc1Nc1cc(Nc2ccc(OC)cc2OC)ncc1C(F)(F)F
InChIInChI=1S/C20H19F3N4O4S2/c1-29-10-5-6-12(14(7-10)30-2)25-15-8-13(11(9-24-15)20(21,22)23)26-17-16(18(28)31-3)33-19(27-17)32-4/h5-9H,1-4H3,(H2,24,25,26)
InChIKeyIVWOPFGJWHXZEG-UHFFFAOYSA-N
XLogP5.57
TPSA94.60 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.52
LogP ≤ 55.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-(2,4-dimethoxyanilino)-5-(trifluoromethyl)-4-pyridinyl]amino]-2-methylsulfanyl-1,3-thiazole-5-carboxylate?
The IUPAC name of methyl 4-[[2-(2,4-dimethoxyanilino)-5-(trifluoromethyl)-4-pyridinyl]amino]-2-methylsulfanyl-1,3-thiazole-5-carboxylate (CID 25069996) is methyl 4-[[2-(2,4-dimethoxyanilino)-5-(trifluoromethyl)-4-pyridinyl]amino]-2-methylsulfanyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for methyl 4-[[2-(2,4-dimethoxyanilino)-5-(trifluoromethyl)-4-pyridinyl]amino]-2-methylsulfanyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for methyl 4-[[2-(2,4-dimethoxyanilino)-5-(trifluoromethyl)-4-pyridinyl]amino]-2-methylsulfanyl-1,3-thiazole-5-carboxylate is COC(=O)c1sc(SC)nc1Nc1cc(Nc2ccc(OC)cc2OC)ncc1C(F)(F)F.
What is the InChIKey of methyl 4-[[2-(2,4-dimethoxyanilino)-5-(trifluoromethyl)-4-pyridinyl]amino]-2-methylsulfanyl-1,3-thiazole-5-carboxylate?
The InChIKey is IVWOPFGJWHXZEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N4O4S2/c1-29-10-5-6-12(14(7-10)30-2)25-15-8-13(11(9-24-15)20(21,22)23)26-17-16(18(28)31-3)33-19(27-17)32-4/h5-9H,1-4H3,(H2,24,25,26).
What are the key properties of methyl 4-[[2-(2,4-dimethoxyanilino)-5-(trifluoromethyl)-4-pyridinyl]amino]-2-methylsulfanyl-1,3-thiazole-5-carboxylate?
methyl 4-[[2-(2,4-dimethoxyanilino)-5-(trifluoromethyl)-4-pyridinyl]amino]-2-methylsulfanyl-1,3-thiazole-5-carboxylate has a molecular weight of 500.52 g/mol, XLogP of 5.57, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-(2,4-dimethoxyanilino)-5-(trifluoromethyl)-4-pyridinyl]amino]-2-methylsulfanyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 25069996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).