2,3,6-trifluoro-4-[4-[4-methyl-2-[(pyrimidin-2-ylamino)methyl]-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]phenol

C18H12F3N5OS2 — CID 162757691

IUPAC2,3,6-trifluoro-4-[4-[4-methyl-2-[(pyrimidin-2-ylamino)methyl]-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]phenol
SMILESCc1nc(CNc2ncccn2)sc1-c1csc(-c2cc(F)c(O)c(F)c2F)n1
InChIInChI=1S/C18H12F3N5OS2/c1-8-16(29-12(25-8)6-24-18-22-3-2-4-23-18)11-7-28-17(26-11)9-5-10(19)15(27)14(21)13(9)20/h2-5,7,27H,6H2,1H3,(H,22,23,24)
InChIKeyCBDOHRGWFPBMMR-UHFFFAOYSA-N
MW435.46 g/mol
LogP4.77
Rot. Bonds5

About 2,3,6-trifluoro-4-[4-[4-methyl-2-[(pyrimidin-2-ylamino)methyl]-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]phenol

2,3,6-trifluoro-4-[4-[4-methyl-2-[(pyrimidin-2-ylamino)methyl]-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]phenol (PubChem CID 162757691) has the molecular formula C18H12F3N5OS2 and a molecular weight of 435.46 g/mol. Its IUPAC name is 2,3,6-trifluoro-4-[4-[4-methyl-2-[(pyrimidin-2-ylamino)methyl]-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]phenol.

Molecular Properties

Compound Name2,3,6-trifluoro-4-[4-[4-methyl-2-[(pyrimidin-2-ylamino)methyl]-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]phenol
PubChem CID162757691
Molecular FormulaC18H12F3N5OS2
Molecular Weight435.46 g/mol
Exact Mass435.04
IUPAC Name2,3,6-trifluoro-4-[4-[4-methyl-2-[(pyrimidin-2-ylamino)methyl]-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]phenol
SMILESCc1nc(CNc2ncccn2)sc1-c1csc(-c2cc(F)c(O)c(F)c2F)n1
InChIInChI=1S/C18H12F3N5OS2/c1-8-16(29-12(25-8)6-24-18-22-3-2-4-23-18)11-7-28-17(26-11)9-5-10(19)15(27)14(21)13(9)20/h2-5,7,27H,6H2,1H3,(H,22,23,24)
InChIKeyCBDOHRGWFPBMMR-UHFFFAOYSA-N
XLogP4.77
TPSA83.82 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.46
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,3,6-trifluoro-4-[4-[4-methyl-2-[(pyrimidin-2-ylamino)methyl]-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]phenol?
The IUPAC name of 2,3,6-trifluoro-4-[4-[4-methyl-2-[(pyrimidin-2-ylamino)methyl]-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]phenol (CID 162757691) is 2,3,6-trifluoro-4-[4-[4-methyl-2-[(pyrimidin-2-ylamino)methyl]-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]phenol.
What is the SMILES notation for 2,3,6-trifluoro-4-[4-[4-methyl-2-[(pyrimidin-2-ylamino)methyl]-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]phenol?
The canonical SMILES for 2,3,6-trifluoro-4-[4-[4-methyl-2-[(pyrimidin-2-ylamino)methyl]-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]phenol is Cc1nc(CNc2ncccn2)sc1-c1csc(-c2cc(F)c(O)c(F)c2F)n1.
What is the InChIKey of 2,3,6-trifluoro-4-[4-[4-methyl-2-[(pyrimidin-2-ylamino)methyl]-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]phenol?
The InChIKey is CBDOHRGWFPBMMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F3N5OS2/c1-8-16(29-12(25-8)6-24-18-22-3-2-4-23-18)11-7-28-17(26-11)9-5-10(19)15(27)14(21)13(9)20/h2-5,7,27H,6H2,1H3,(H,22,23,24).
What are the key properties of 2,3,6-trifluoro-4-[4-[4-methyl-2-[(pyrimidin-2-ylamino)methyl]-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]phenol?
2,3,6-trifluoro-4-[4-[4-methyl-2-[(pyrimidin-2-ylamino)methyl]-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]phenol has a molecular weight of 435.46 g/mol, XLogP of 4.77, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,6-trifluoro-4-[4-[4-methyl-2-[(pyrimidin-2-ylamino)methyl]-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]phenol is sourced from PubChem (CID 162757691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).