methyl 5-methylsulfanyl-2-[2-[3-sulfanyl-5-(trifluoromethyl)anilino]pyrimidin-4-yl]-1,3-thiazole-4-carboxylate

C17H13F3N4O2S3 — CID 162599401

IUPACmethyl 5-methylsulfanyl-2-[2-[3-sulfanyl-5-(trifluoromethyl)anilino]pyrimidin-4-yl]-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1nc(-c2ccnc(Nc3cc(S)cc(C(F)(F)F)c3)n2)sc1SC
InChIInChI=1S/C17H13F3N4O2S3/c1-26-14(25)12-15(28-2)29-13(24-12)11-3-4-21-16(23-11)22-9-5-8(17(18,19)20)6-10(27)7-9/h3-7,27H,1-2H3,(H,21,22,23)
InChIKeyMYHIMVITXLFUFY-UHFFFAOYSA-N
MW458.51 g/mol
LogP5.16
Rot. Bonds5

About methyl 5-methylsulfanyl-2-[2-[3-sulfanyl-5-(trifluoromethyl)anilino]pyrimidin-4-yl]-1,3-thiazole-4-carboxylate

methyl 5-methylsulfanyl-2-[2-[3-sulfanyl-5-(trifluoromethyl)anilino]pyrimidin-4-yl]-1,3-thiazole-4-carboxylate (PubChem CID 162599401) has the molecular formula C17H13F3N4O2S3 and a molecular weight of 458.51 g/mol. Its IUPAC name is methyl 5-methylsulfanyl-2-[2-[3-sulfanyl-5-(trifluoromethyl)anilino]pyrimidin-4-yl]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-methylsulfanyl-2-[2-[3-sulfanyl-5-(trifluoromethyl)anilino]pyrimidin-4-yl]-1,3-thiazole-4-carboxylate
PubChem CID162599401
Molecular FormulaC17H13F3N4O2S3
Molecular Weight458.51 g/mol
Exact Mass458.02
IUPAC Namemethyl 5-methylsulfanyl-2-[2-[3-sulfanyl-5-(trifluoromethyl)anilino]pyrimidin-4-yl]-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1nc(-c2ccnc(Nc3cc(S)cc(C(F)(F)F)c3)n2)sc1SC
InChIInChI=1S/C17H13F3N4O2S3/c1-26-14(25)12-15(28-2)29-13(24-12)11-3-4-21-16(23-11)22-9-5-8(17(18,19)20)6-10(27)7-9/h3-7,27H,1-2H3,(H,21,22,23)
InChIKeyMYHIMVITXLFUFY-UHFFFAOYSA-N
XLogP5.16
TPSA77.00 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.51
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 5-methylsulfanyl-2-[2-[3-sulfanyl-5-(trifluoromethyl)anilino]pyrimidin-4-yl]-1,3-thiazole-4-carboxylate?
The IUPAC name of methyl 5-methylsulfanyl-2-[2-[3-sulfanyl-5-(trifluoromethyl)anilino]pyrimidin-4-yl]-1,3-thiazole-4-carboxylate (CID 162599401) is methyl 5-methylsulfanyl-2-[2-[3-sulfanyl-5-(trifluoromethyl)anilino]pyrimidin-4-yl]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for methyl 5-methylsulfanyl-2-[2-[3-sulfanyl-5-(trifluoromethyl)anilino]pyrimidin-4-yl]-1,3-thiazole-4-carboxylate?
The canonical SMILES for methyl 5-methylsulfanyl-2-[2-[3-sulfanyl-5-(trifluoromethyl)anilino]pyrimidin-4-yl]-1,3-thiazole-4-carboxylate is COC(=O)c1nc(-c2ccnc(Nc3cc(S)cc(C(F)(F)F)c3)n2)sc1SC.
What is the InChIKey of methyl 5-methylsulfanyl-2-[2-[3-sulfanyl-5-(trifluoromethyl)anilino]pyrimidin-4-yl]-1,3-thiazole-4-carboxylate?
The InChIKey is MYHIMVITXLFUFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F3N4O2S3/c1-26-14(25)12-15(28-2)29-13(24-12)11-3-4-21-16(23-11)22-9-5-8(17(18,19)20)6-10(27)7-9/h3-7,27H,1-2H3,(H,21,22,23).
What are the key properties of methyl 5-methylsulfanyl-2-[2-[3-sulfanyl-5-(trifluoromethyl)anilino]pyrimidin-4-yl]-1,3-thiazole-4-carboxylate?
methyl 5-methylsulfanyl-2-[2-[3-sulfanyl-5-(trifluoromethyl)anilino]pyrimidin-4-yl]-1,3-thiazole-4-carboxylate has a molecular weight of 458.51 g/mol, XLogP of 5.16, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-methylsulfanyl-2-[2-[3-sulfanyl-5-(trifluoromethyl)anilino]pyrimidin-4-yl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 162599401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).