4-[1-(4-methoxyphenyl)-2-(2,3,4,5,6-pentafluorophenyl)ethyl]-1,3-thiazol-2-amine

C18H13F5N2OS — CID 11668461

IUPAC4-[1-(4-methoxyphenyl)-2-(2,3,4,5,6-pentafluorophenyl)ethyl]-1,3-thiazol-2-amine
SMILESCOc1ccc(C(Cc2c(F)c(F)c(F)c(F)c2F)c2csc(N)n2)cc1
InChIInChI=1S/C18H13F5N2OS/c1-26-9-4-2-8(3-5-9)10(12-7-27-18(24)25-12)6-11-13(19)15(21)17(23)16(22)14(11)20/h2-5,7,10H,6H2,1H3,(H2,24,25)
InChIKeyHVIPKVZMZNMTGZ-UHFFFAOYSA-N
MW400.37 g/mol
LogP4.80
Rot. Bonds5

About 4-[1-(4-methoxyphenyl)-2-(2,3,4,5,6-pentafluorophenyl)ethyl]-1,3-thiazol-2-amine

4-[1-(4-methoxyphenyl)-2-(2,3,4,5,6-pentafluorophenyl)ethyl]-1,3-thiazol-2-amine (PubChem CID 11668461) has the molecular formula C18H13F5N2OS and a molecular weight of 400.37 g/mol. Its IUPAC name is 4-[1-(4-methoxyphenyl)-2-(2,3,4,5,6-pentafluorophenyl)ethyl]-1,3-thiazol-2-amine.

Molecular Properties

Compound Name4-[1-(4-methoxyphenyl)-2-(2,3,4,5,6-pentafluorophenyl)ethyl]-1,3-thiazol-2-amine
PubChem CID11668461
Molecular FormulaC18H13F5N2OS
Molecular Weight400.37 g/mol
Exact Mass400.07
IUPAC Name4-[1-(4-methoxyphenyl)-2-(2,3,4,5,6-pentafluorophenyl)ethyl]-1,3-thiazol-2-amine
SMILESCOc1ccc(C(Cc2c(F)c(F)c(F)c(F)c2F)c2csc(N)n2)cc1
InChIInChI=1S/C18H13F5N2OS/c1-26-9-4-2-8(3-5-9)10(12-7-27-18(24)25-12)6-11-13(19)15(21)17(23)16(22)14(11)20/h2-5,7,10H,6H2,1H3,(H2,24,25)
InChIKeyHVIPKVZMZNMTGZ-UHFFFAOYSA-N
XLogP4.80
TPSA48.14 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.37
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(4-methoxyphenyl)-2-(2,3,4,5,6-pentafluorophenyl)ethyl]-1,3-thiazol-2-amine?
The IUPAC name of 4-[1-(4-methoxyphenyl)-2-(2,3,4,5,6-pentafluorophenyl)ethyl]-1,3-thiazol-2-amine (CID 11668461) is 4-[1-(4-methoxyphenyl)-2-(2,3,4,5,6-pentafluorophenyl)ethyl]-1,3-thiazol-2-amine.
What is the SMILES notation for 4-[1-(4-methoxyphenyl)-2-(2,3,4,5,6-pentafluorophenyl)ethyl]-1,3-thiazol-2-amine?
The canonical SMILES for 4-[1-(4-methoxyphenyl)-2-(2,3,4,5,6-pentafluorophenyl)ethyl]-1,3-thiazol-2-amine is COc1ccc(C(Cc2c(F)c(F)c(F)c(F)c2F)c2csc(N)n2)cc1.
What is the InChIKey of 4-[1-(4-methoxyphenyl)-2-(2,3,4,5,6-pentafluorophenyl)ethyl]-1,3-thiazol-2-amine?
The InChIKey is HVIPKVZMZNMTGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F5N2OS/c1-26-9-4-2-8(3-5-9)10(12-7-27-18(24)25-12)6-11-13(19)15(21)17(23)16(22)14(11)20/h2-5,7,10H,6H2,1H3,(H2,24,25).
What are the key properties of 4-[1-(4-methoxyphenyl)-2-(2,3,4,5,6-pentafluorophenyl)ethyl]-1,3-thiazol-2-amine?
4-[1-(4-methoxyphenyl)-2-(2,3,4,5,6-pentafluorophenyl)ethyl]-1,3-thiazol-2-amine has a molecular weight of 400.37 g/mol, XLogP of 4.80, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(4-methoxyphenyl)-2-(2,3,4,5,6-pentafluorophenyl)ethyl]-1,3-thiazol-2-amine is sourced from PubChem (CID 11668461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).