methyl 4-[[2-anilino-5-(trifluoromethyl)-4-pyridinyl]amino]-2-methylsulfanyl-1,3-thiazole-5-carboxylate;methyl 4-[[2-(2-methoxy-5-methylanilino)-5-(trifluoromethyl)-4-pyridinyl]amino]-2-methylsulfanyl-1,3-thiazole-5-carboxylate

C38H34F6N8O5S4 — CID 123992290

IUPACmethyl 4-[[2-anilino-5-(trifluoromethyl)-4-pyridinyl]amino]-2-methylsulfanyl-1,3-thiazole-5-carboxylate;methyl 4-[[2-(2-methoxy-5-methylanilino)-5-(trifluoromethyl)-4-pyridinyl]amino]-2-methylsulfanyl-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(SC)nc1Nc1cc(Nc2cc(C)ccc2OC)ncc1C(F)(F)F.COC(=O)c1sc(SC)nc1Nc1cc(Nc2ccccc2)ncc1C(F)(F)F
InChIInChI=1S/C20H19F3N4O3S2.C18H15F3N4O2S2/c1-10-5-6-14(29-2)13(7-10)25-15-8-12(11(9-24-15)20(21,22)23)26-17-16(18(28)30-3)32-19(27-17)31-4;1-27-16(26)14-15(25-17(28-2)29-14)24-12-8-13(22-9-11(12)18(19,20)21)23-10-6-4-3-5-7-10/h5-9H,1-4H3,(H2,24,25,26);3-9H,1-2H3,(H2,22,23,24)
InChIKeyRUNMPNWTWZMGTR-UHFFFAOYSA-N
MW925.00 g/mol
LogP11.42
Rot. Bonds13

About methyl 4-[[2-anilino-5-(trifluoromethyl)-4-pyridinyl]amino]-2-methylsulfanyl-1,3-thiazole-5-carboxylate;methyl 4-[[2-(2-methoxy-5-methylanilino)-5-(trifluoromethyl)-4-pyridinyl]amino]-2-methylsulfanyl-1,3-thiazole-5-carboxylate

methyl 4-[[2-anilino-5-(trifluoromethyl)-4-pyridinyl]amino]-2-methylsulfanyl-1,3-thiazole-5-carboxylate;methyl 4-[[2-(2-methoxy-5-methylanilino)-5-(trifluoromethyl)-4-pyridinyl]amino]-2-methylsulfanyl-1,3-thiazole-5-carboxylate (PubChem CID 123992290) has the molecular formula C38H34F6N8O5S4 and a molecular weight of 925.00 g/mol. Its IUPAC name is methyl 4-[[2-anilino-5-(trifluoromethyl)-4-pyridinyl]amino]-2-methylsulfanyl-1,3-thiazole-5-carboxylate;methyl 4-[[2-(2-methoxy-5-methylanilino)-5-(trifluoromethyl)-4-pyridinyl]amino]-2-methylsulfanyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-[[2-anilino-5-(trifluoromethyl)-4-pyridinyl]amino]-2-methylsulfanyl-1,3-thiazole-5-carboxylate;methyl 4-[[2-(2-methoxy-5-methylanilino)-5-(trifluoromethyl)-4-pyridinyl]amino]-2-methylsulfanyl-1,3-thiazole-5-carboxylate
PubChem CID123992290
Molecular FormulaC38H34F6N8O5S4
Molecular Weight925.00 g/mol
Exact Mass924.14
IUPAC Namemethyl 4-[[2-anilino-5-(trifluoromethyl)-4-pyridinyl]amino]-2-methylsulfanyl-1,3-thiazole-5-carboxylate;methyl 4-[[2-(2-methoxy-5-methylanilino)-5-(trifluoromethyl)-4-pyridinyl]amino]-2-methylsulfanyl-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(SC)nc1Nc1cc(Nc2cc(C)ccc2OC)ncc1C(F)(F)F.COC(=O)c1sc(SC)nc1Nc1cc(Nc2ccccc2)ncc1C(F)(F)F
InChIInChI=1S/C20H19F3N4O3S2.C18H15F3N4O2S2/c1-10-5-6-14(29-2)13(7-10)25-15-8-12(11(9-24-15)20(21,22)23)26-17-16(18(28)30-3)32-19(27-17)31-4;1-27-16(26)14-15(25-17(28-2)29-14)24-12-8-13(22-9-11(12)18(19,20)21)23-10-6-4-3-5-7-10/h5-9H,1-4H3,(H2,24,25,26);3-9H,1-2H3,(H2,22,23,24)
InChIKeyRUNMPNWTWZMGTR-UHFFFAOYSA-N
XLogP11.42
TPSA161.51 Ų
H-Bond Donors4
H-Bond Acceptors17
Rotatable Bonds13
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500925.00
LogP ≤ 511.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1017

Analyze methyl 4-[[2-anilino-5-(trifluoromethyl)-4-pyridinyl]amino]-2-methylsulfanyl-1,3-thiazole-5-carboxylate;methyl 4-[[2-(2-methoxy-5-methylanilino)-5-(trifluoromethyl)-4-pyridinyl]amino]-2-methylsulfanyl-1,3-thiazole-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-anilino-5-(trifluoromethyl)-4-pyridinyl]amino]-2-methylsulfanyl-1,3-thiazole-5-carboxylate;methyl 4-[[2-(2-methoxy-5-methylanilino)-5-(trifluoromethyl)-4-pyridinyl]amino]-2-methylsulfanyl-1,3-thiazole-5-carboxylate?
The IUPAC name of methyl 4-[[2-anilino-5-(trifluoromethyl)-4-pyridinyl]amino]-2-methylsulfanyl-1,3-thiazole-5-carboxylate;methyl 4-[[2-(2-methoxy-5-methylanilino)-5-(trifluoromethyl)-4-pyridinyl]amino]-2-methylsulfanyl-1,3-thiazole-5-carboxylate (CID 123992290) is methyl 4-[[2-anilino-5-(trifluoromethyl)-4-pyridinyl]amino]-2-methylsulfanyl-1,3-thiazole-5-carboxylate;methyl 4-[[2-(2-methoxy-5-methylanilino)-5-(trifluoromethyl)-4-pyridinyl]amino]-2-methylsulfanyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for methyl 4-[[2-anilino-5-(trifluoromethyl)-4-pyridinyl]amino]-2-methylsulfanyl-1,3-thiazole-5-carboxylate;methyl 4-[[2-(2-methoxy-5-methylanilino)-5-(trifluoromethyl)-4-pyridinyl]amino]-2-methylsulfanyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for methyl 4-[[2-anilino-5-(trifluoromethyl)-4-pyridinyl]amino]-2-methylsulfanyl-1,3-thiazole-5-carboxylate;methyl 4-[[2-(2-methoxy-5-methylanilino)-5-(trifluoromethyl)-4-pyridinyl]amino]-2-methylsulfanyl-1,3-thiazole-5-carboxylate is COC(=O)c1sc(SC)nc1Nc1cc(Nc2cc(C)ccc2OC)ncc1C(F)(F)F.COC(=O)c1sc(SC)nc1Nc1cc(Nc2ccccc2)ncc1C(F)(F)F.
What is the InChIKey of methyl 4-[[2-anilino-5-(trifluoromethyl)-4-pyridinyl]amino]-2-methylsulfanyl-1,3-thiazole-5-carboxylate;methyl 4-[[2-(2-methoxy-5-methylanilino)-5-(trifluoromethyl)-4-pyridinyl]amino]-2-methylsulfanyl-1,3-thiazole-5-carboxylate?
The InChIKey is RUNMPNWTWZMGTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N4O3S2.C18H15F3N4O2S2/c1-10-5-6-14(29-2)13(7-10)25-15-8-12(11(9-24-15)20(21,22)23)26-17-16(18(28)30-3)32-19(27-17)31-4;1-27-16(26)14-15(25-17(28-2)29-14)24-12-8-13(22-9-11(12)18(19,20)21)23-10-6-4-3-5-7-10/h5-9H,1-4H3,(H2,24,25,26);3-9H,1-2H3,(H2,22,23,24).
What are the key properties of methyl 4-[[2-anilino-5-(trifluoromethyl)-4-pyridinyl]amino]-2-methylsulfanyl-1,3-thiazole-5-carboxylate;methyl 4-[[2-(2-methoxy-5-methylanilino)-5-(trifluoromethyl)-4-pyridinyl]amino]-2-methylsulfanyl-1,3-thiazole-5-carboxylate?
methyl 4-[[2-anilino-5-(trifluoromethyl)-4-pyridinyl]amino]-2-methylsulfanyl-1,3-thiazole-5-carboxylate;methyl 4-[[2-(2-methoxy-5-methylanilino)-5-(trifluoromethyl)-4-pyridinyl]amino]-2-methylsulfanyl-1,3-thiazole-5-carboxylate has a molecular weight of 925.00 g/mol, XLogP of 11.42, 13 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-anilino-5-(trifluoromethyl)-4-pyridinyl]amino]-2-methylsulfanyl-1,3-thiazole-5-carboxylate;methyl 4-[[2-(2-methoxy-5-methylanilino)-5-(trifluoromethyl)-4-pyridinyl]amino]-2-methylsulfanyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 123992290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).