4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]-1,1-dioxothian-4-ol

C20H19F3N4O3S2 — CID 67258706

IUPAC4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]-1,1-dioxothian-4-ol
SMILESCc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2cnc(C3(O)CCS(=O)(=O)CC3)s2)c1
InChIInChI=1S/C20H19F3N4O3S2/c1-12-8-13(10-14(9-12)26-18-24-5-2-16(27-18)20(21,22)23)15-11-25-17(31-15)19(28)3-6-32(29,30)7-4-19/h2,5,8-11,28H,3-4,6-7H2,1H3,(H,24,26,27)
InChIKeySLNNGSPVBUSVOY-UHFFFAOYSA-N
MW484.53 g/mol
LogP4.07
Rot. Bonds4

About 4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]-1,1-dioxothian-4-ol

4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]-1,1-dioxothian-4-ol (PubChem CID 67258706) has the molecular formula C20H19F3N4O3S2 and a molecular weight of 484.53 g/mol. Its IUPAC name is 4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]-1,1-dioxothian-4-ol.

Molecular Properties

Compound Name4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]-1,1-dioxothian-4-ol
PubChem CID67258706
Molecular FormulaC20H19F3N4O3S2
Molecular Weight484.53 g/mol
Exact Mass484.09
IUPAC Name4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]-1,1-dioxothian-4-ol
SMILESCc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2cnc(C3(O)CCS(=O)(=O)CC3)s2)c1
InChIInChI=1S/C20H19F3N4O3S2/c1-12-8-13(10-14(9-12)26-18-24-5-2-16(27-18)20(21,22)23)15-11-25-17(31-15)19(28)3-6-32(29,30)7-4-19/h2,5,8-11,28H,3-4,6-7H2,1H3,(H,24,26,27)
InChIKeySLNNGSPVBUSVOY-UHFFFAOYSA-N
XLogP4.07
TPSA105.07 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.53
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

1-methyl-4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]piperidin-4-ol
CID 122678424
1-[4-hydroxy-4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]ethanone
CID 58456389
1-[4-hydroxy-4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]propan-1-one
CID 67431732
1-butyl-4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]piperidin-4-ol
CID 162565853
trans-(1S,3R)-3-hydroxy-3-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclopentane-1-carboxamide
CID 67432691
(4S)-1-tert-butyl-4-hydroxy-4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]azepan-1-ium-1-carboxylic acid
CID 67431195
(1R,2S,4S)-4-hydroxy-2-methyl-4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylic acid
CID 67258934
N-[3-[2-(1-aminocyclobutyl)-1,3-thiazol-5-yl]-5-methylphenyl]-4-(trifluoromethyl)pyrimidin-2-amine
CID 67257371
2-[4-hydroxy-4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]azepan-1-yl]acetic acid
CID 67432875
2-hydroxy-1-[(4S)-4-hydroxy-4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]azepan-1-yl]ethanone
CID 67432985
trans-(1S,4S)-4-hydroxy-2,2-dimethyl-4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylic acid
CID 53251508
4-[[4-hydroxy-4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 123695480

Frequently Asked Questions

What is the IUPAC name of 4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]-1,1-dioxothian-4-ol?
The IUPAC name of 4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]-1,1-dioxothian-4-ol (CID 67258706) is 4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]-1,1-dioxothian-4-ol.
What is the SMILES notation for 4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]-1,1-dioxothian-4-ol?
The canonical SMILES for 4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]-1,1-dioxothian-4-ol is Cc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2cnc(C3(O)CCS(=O)(=O)CC3)s2)c1.
What is the InChIKey of 4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]-1,1-dioxothian-4-ol?
The InChIKey is SLNNGSPVBUSVOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N4O3S2/c1-12-8-13(10-14(9-12)26-18-24-5-2-16(27-18)20(21,22)23)15-11-25-17(31-15)19(28)3-6-32(29,30)7-4-19/h2,5,8-11,28H,3-4,6-7H2,1H3,(H,24,26,27).
What are the key properties of 4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]-1,1-dioxothian-4-ol?
4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]-1,1-dioxothian-4-ol has a molecular weight of 484.53 g/mol, XLogP of 4.07, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]-1,1-dioxothian-4-ol is sourced from PubChem (CID 67258706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).