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

C18H12F3N5OS2 — CID 162757489

IUPAC2,3,6-trifluoro-4-[4-[4-methyl-2-[(pyridazin-3-ylamino)methyl]-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]phenol
SMILESCc1nc(CNc2cccnn2)sc1-c1csc(-c2cc(F)c(O)c(F)c2F)n1
InChIInChI=1S/C18H12F3N5OS2/c1-8-17(29-13(24-8)6-22-12-3-2-4-23-26-12)11-7-28-18(25-11)9-5-10(19)16(27)15(21)14(9)20/h2-5,7,27H,6H2,1H3,(H,22,26)
InChIKeyONMWWJWYCWFJQZ-UHFFFAOYSA-N
MW435.46 g/mol
LogP4.77
Rot. Bonds5

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

2,3,6-trifluoro-4-[4-[4-methyl-2-[(pyridazin-3-ylamino)methyl]-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]phenol (PubChem CID 162757489) 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-[(pyridazin-3-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-[(pyridazin-3-ylamino)methyl]-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]phenol
PubChem CID162757489
Molecular FormulaC18H12F3N5OS2
Molecular Weight435.46 g/mol
Exact Mass435.04
IUPAC Name2,3,6-trifluoro-4-[4-[4-methyl-2-[(pyridazin-3-ylamino)methyl]-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]phenol
SMILESCc1nc(CNc2cccnn2)sc1-c1csc(-c2cc(F)c(O)c(F)c2F)n1
InChIInChI=1S/C18H12F3N5OS2/c1-8-17(29-13(24-8)6-22-12-3-2-4-23-26-12)11-7-28-18(25-11)9-5-10(19)16(27)15(21)14(9)20/h2-5,7,27H,6H2,1H3,(H,22,26)
InChIKeyONMWWJWYCWFJQZ-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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Related Compounds

3-[[3-[[5-[Amino(1,3-thiazol-2-yl)methyl]-1,3,4-thiadiazol-2-yl]amino]pyrazol-1-yl]methyl]-2-fluorophenol
CID 144074900
N-[[4-methyl-5-[2-(2,3,5-trifluoro-4-hydroxyphenyl)-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]methyl]pyridazine-3-carboxamide
CID 162757473
N-[[5-[2-(3,5-difluoro-4-hydroxyphenyl)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]methyl]pyridazine-3-carboxamide
CID 162757624
2,3,6-Trifluoro-4-[4-[4-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]phenol
CID 162757676
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
4-fluoro-2-[6-[(3R)-3-[(3-fluorocyclobutyl)amino]pyrrolidin-1-yl]pyridazin-3-yl]-5-(2-methyl-1,3-thiazol-5-yl)phenol
CID 167503445
2-[6-[(3R)-3-(tert-butylamino)pyrrolidin-1-yl]pyridazin-3-yl]-4-fluoro-5-(2-methyl-1,3-thiazol-5-yl)phenol
CID 167503480
4-fluoro-2-[6-[(3S)-3-[(3-fluorocyclobutyl)amino]pyrrolidin-1-yl]pyridazin-3-yl]-5-(2-methyl-1,3-thiazol-5-yl)phenol
CID 167503492
4-Fluoro-2-[6-[3-[(3-fluorocyclobutyl)amino]pyrrolidin-1-yl]pyridazin-3-yl]-5-(2-methyl-1,3-thiazol-5-yl)phenol
CID 167503517
2-[6-[3-(Cyclohexylamino)pyrrolidin-1-yl]pyridazin-3-yl]-4-fluoro-5-(2-methyl-1,3-thiazol-5-yl)phenol
CID 167503532
2-[6-[3-(Cyclobutylamino)pyrrolidin-1-yl]pyridazin-3-yl]-4-fluoro-5-(2-methyl-1,3-thiazol-5-yl)phenol
CID 167503664
2-[6-[3-(Tert-butylamino)pyrrolidin-1-yl]pyridazin-3-yl]-4-fluoro-5-(2-methyl-1,3-thiazol-5-yl)phenol
CID 167503818

Frequently Asked Questions

What is the IUPAC name of 2,3,6-trifluoro-4-[4-[4-methyl-2-[(pyridazin-3-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-[(pyridazin-3-ylamino)methyl]-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]phenol (CID 162757489) is 2,3,6-trifluoro-4-[4-[4-methyl-2-[(pyridazin-3-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-[(pyridazin-3-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-[(pyridazin-3-ylamino)methyl]-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]phenol is Cc1nc(CNc2cccnn2)sc1-c1csc(-c2cc(F)c(O)c(F)c2F)n1.
What is the InChIKey of 2,3,6-trifluoro-4-[4-[4-methyl-2-[(pyridazin-3-ylamino)methyl]-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]phenol?
The InChIKey is ONMWWJWYCWFJQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F3N5OS2/c1-8-17(29-13(24-8)6-22-12-3-2-4-23-26-12)11-7-28-18(25-11)9-5-10(19)16(27)15(21)14(9)20/h2-5,7,27H,6H2,1H3,(H,22,26).
What are the key properties of 2,3,6-trifluoro-4-[4-[4-methyl-2-[(pyridazin-3-ylamino)methyl]-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]phenol?
2,3,6-trifluoro-4-[4-[4-methyl-2-[(pyridazin-3-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-[(pyridazin-3-ylamino)methyl]-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]phenol is sourced from PubChem (CID 162757489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).