1-(4-fluorophenyl)-3-[6-[(1R)-2,2,2-trifluoro-1-hydroxy-1-(5-methyl-1H-imidazol-2-yl)ethyl]-1,3-benzothiazol-2-yl]urea

C20H15F4N5O2S — CID 178113649

IUPAC1-(4-fluorophenyl)-3-[6-[(1R)-2,2,2-trifluoro-1-hydroxy-1-(5-methyl-1H-imidazol-2-yl)ethyl]-1,3-benzothiazol-2-yl]urea
SMILESCc1cnc([C@](O)(c2ccc3nc(NC(=O)Nc4ccc(F)cc4)sc3c2)C(F)(F)F)[nH]1
InChIInChI=1S/C20H15F4N5O2S/c1-10-9-25-16(26-10)19(31,20(22,23)24)11-2-7-14-15(8-11)32-18(28-14)29-17(30)27-13-5-3-12(21)4-6-13/h2-9,31H,1H3,(H,25,26)(H2,27,28,29,30)/t19-/m1/s1
InChIKeyGHELYETWXLRQFJ-LJQANCHMSA-N
MW465.43 g/mol
LogP4.91
Rot. Bonds4

About 1-(4-fluorophenyl)-3-[6-[(1R)-2,2,2-trifluoro-1-hydroxy-1-(5-methyl-1H-imidazol-2-yl)ethyl]-1,3-benzothiazol-2-yl]urea

1-(4-fluorophenyl)-3-[6-[(1R)-2,2,2-trifluoro-1-hydroxy-1-(5-methyl-1H-imidazol-2-yl)ethyl]-1,3-benzothiazol-2-yl]urea (PubChem CID 178113649) has the molecular formula C20H15F4N5O2S and a molecular weight of 465.43 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-3-[6-[(1R)-2,2,2-trifluoro-1-hydroxy-1-(5-methyl-1H-imidazol-2-yl)ethyl]-1,3-benzothiazol-2-yl]urea.

Molecular Properties

Compound Name1-(4-fluorophenyl)-3-[6-[(1R)-2,2,2-trifluoro-1-hydroxy-1-(5-methyl-1H-imidazol-2-yl)ethyl]-1,3-benzothiazol-2-yl]urea
PubChem CID178113649
Molecular FormulaC20H15F4N5O2S
Molecular Weight465.43 g/mol
Exact Mass465.09
IUPAC Name1-(4-fluorophenyl)-3-[6-[(1R)-2,2,2-trifluoro-1-hydroxy-1-(5-methyl-1H-imidazol-2-yl)ethyl]-1,3-benzothiazol-2-yl]urea
SMILESCc1cnc([C@](O)(c2ccc3nc(NC(=O)Nc4ccc(F)cc4)sc3c2)C(F)(F)F)[nH]1
InChIInChI=1S/C20H15F4N5O2S/c1-10-9-25-16(26-10)19(31,20(22,23)24)11-2-7-14-15(8-11)32-18(28-14)29-17(30)27-13-5-3-12(21)4-6-13/h2-9,31H,1H3,(H,25,26)(H2,27,28,29,30)/t19-/m1/s1
InChIKeyGHELYETWXLRQFJ-LJQANCHMSA-N
XLogP4.91
TPSA102.93 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.43
LogP ≤ 54.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-3,3,3-trifluoro-2-[2-[(4-fluorophenyl)carbamoylamino]-1,3-benzothiazol-6-yl]-2-hydroxy-N-[(3R)-oxan-3-yl]propanamide
CID 178113495
ethyl 3,3,3-trifluoro-2-hydroxy-2-[2-(phenylcarbamoylamino)-1,3-benzothiazol-6-yl]propanoate
CID 2966980
1-(4-tert-butylphenyl)-3-(6-isocyano-1,3-benzothiazol-2-yl)urea
CID 156676808
1-(4-fluorophenyl)-3-[6-(1,1,1-trifluoro-4-hydroxybutan-2-yl)-1,3-benzothiazol-2-yl]urea
CID 178113586
1-methyl-3-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]urea
CID 146255562
1-(1,3-benzothiazol-2-yl)-3-[4-(trifluoromethyl)phenyl]urea
CID 175678594
1-(3-cyano-5-fluorophenyl)-3-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]urea
CID 146242455
N-cyclopropyl-3,3,3-trifluoro-2-[2-[(4-fluorophenyl)carbamoylamino]-1,3-benzothiazol-6-yl]propanamide
CID 178113553
(2R)-N-[(2R)-1-aminopropan-2-yl]-3,3,3-trifluoro-2-[2-[(4-fluorophenyl)carbamoylamino]-1,3-benzothiazol-6-yl]-N-methylpropanamide
CID 178113551
1-[6-[4,5-dimethyl-3-oxo-2-(trifluoromethyl)piperazin-2-yl]-1,3-benzothiazol-2-yl]-3-(4-fluorophenyl)urea
CID 178113615
(2R)-N-[(2R)-2-amino-3-fluoropropyl]-3,3,3-trifluoro-2-[2-[(4-fluorophenyl)carbamoylamino]-1,3-benzothiazol-6-yl]-N-methylpropanamide
CID 178113804
1-[6-[(2R,5R)-4,5-dimethyl-3-oxo-2-(trifluoromethyl)piperazin-2-yl]-1,3-benzothiazol-2-yl]-3-(4-fluorophenyl)urea
CID 178113668

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-3-[6-[(1R)-2,2,2-trifluoro-1-hydroxy-1-(5-methyl-1H-imidazol-2-yl)ethyl]-1,3-benzothiazol-2-yl]urea?
The IUPAC name of 1-(4-fluorophenyl)-3-[6-[(1R)-2,2,2-trifluoro-1-hydroxy-1-(5-methyl-1H-imidazol-2-yl)ethyl]-1,3-benzothiazol-2-yl]urea (CID 178113649) is 1-(4-fluorophenyl)-3-[6-[(1R)-2,2,2-trifluoro-1-hydroxy-1-(5-methyl-1H-imidazol-2-yl)ethyl]-1,3-benzothiazol-2-yl]urea.
What is the SMILES notation for 1-(4-fluorophenyl)-3-[6-[(1R)-2,2,2-trifluoro-1-hydroxy-1-(5-methyl-1H-imidazol-2-yl)ethyl]-1,3-benzothiazol-2-yl]urea?
The canonical SMILES for 1-(4-fluorophenyl)-3-[6-[(1R)-2,2,2-trifluoro-1-hydroxy-1-(5-methyl-1H-imidazol-2-yl)ethyl]-1,3-benzothiazol-2-yl]urea is Cc1cnc([C@](O)(c2ccc3nc(NC(=O)Nc4ccc(F)cc4)sc3c2)C(F)(F)F)[nH]1.
What is the InChIKey of 1-(4-fluorophenyl)-3-[6-[(1R)-2,2,2-trifluoro-1-hydroxy-1-(5-methyl-1H-imidazol-2-yl)ethyl]-1,3-benzothiazol-2-yl]urea?
The InChIKey is GHELYETWXLRQFJ-LJQANCHMSA-N. The full InChI is InChI=1S/C20H15F4N5O2S/c1-10-9-25-16(26-10)19(31,20(22,23)24)11-2-7-14-15(8-11)32-18(28-14)29-17(30)27-13-5-3-12(21)4-6-13/h2-9,31H,1H3,(H,25,26)(H2,27,28,29,30)/t19-/m1/s1.
What are the key properties of 1-(4-fluorophenyl)-3-[6-[(1R)-2,2,2-trifluoro-1-hydroxy-1-(5-methyl-1H-imidazol-2-yl)ethyl]-1,3-benzothiazol-2-yl]urea?
1-(4-fluorophenyl)-3-[6-[(1R)-2,2,2-trifluoro-1-hydroxy-1-(5-methyl-1H-imidazol-2-yl)ethyl]-1,3-benzothiazol-2-yl]urea has a molecular weight of 465.43 g/mol, XLogP of 4.91, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-3-[6-[(1R)-2,2,2-trifluoro-1-hydroxy-1-(5-methyl-1H-imidazol-2-yl)ethyl]-1,3-benzothiazol-2-yl]urea is sourced from PubChem (CID 178113649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).