1-[2-(1,3-thiazol-4-yl)-3H-benzimidazol-5-yl]-3-[[3-(trifluoromethyl)phenyl]methyl]urea;2,2,2-trifluoroacetic acid

C21H15F6N5O3S — CID 171931834

IUPAC1-[2-(1,3-thiazol-4-yl)-3H-benzimidazol-5-yl]-3-[[3-(trifluoromethyl)phenyl]methyl]urea;2,2,2-trifluoroacetic acid
SMILESO=C(NCc1cccc(C(F)(F)F)c1)Nc1ccc2nc(-c3cscn3)[nH]c2c1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H14F3N5OS.C2HF3O2/c20-19(21,22)12-3-1-2-11(6-12)8-23-18(28)25-13-4-5-14-15(7-13)27-17(26-14)16-9-29-10-24-16;3-2(4,5)1(6)7/h1-7,9-10H,8H2,(H,26,27)(H2,23,25,28);(H,6,7)
InChIKeyYSGMHTUCQCFBJQ-UHFFFAOYSA-N
MW531.44 g/mol
LogP5.66
Rot. Bonds4

About 1-[2-(1,3-thiazol-4-yl)-3H-benzimidazol-5-yl]-3-[[3-(trifluoromethyl)phenyl]methyl]urea;2,2,2-trifluoroacetic acid

1-[2-(1,3-thiazol-4-yl)-3H-benzimidazol-5-yl]-3-[[3-(trifluoromethyl)phenyl]methyl]urea;2,2,2-trifluoroacetic acid (PubChem CID 171931834) has the molecular formula C21H15F6N5O3S and a molecular weight of 531.44 g/mol. Its IUPAC name is 1-[2-(1,3-thiazol-4-yl)-3H-benzimidazol-5-yl]-3-[[3-(trifluoromethyl)phenyl]methyl]urea;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[2-(1,3-thiazol-4-yl)-3H-benzimidazol-5-yl]-3-[[3-(trifluoromethyl)phenyl]methyl]urea;2,2,2-trifluoroacetic acid
PubChem CID171931834
Molecular FormulaC21H15F6N5O3S
Molecular Weight531.44 g/mol
Exact Mass531.08
IUPAC Name1-[2-(1,3-thiazol-4-yl)-3H-benzimidazol-5-yl]-3-[[3-(trifluoromethyl)phenyl]methyl]urea;2,2,2-trifluoroacetic acid
SMILESO=C(NCc1cccc(C(F)(F)F)c1)Nc1ccc2nc(-c3cscn3)[nH]c2c1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H14F3N5OS.C2HF3O2/c20-19(21,22)12-3-1-2-11(6-12)8-23-18(28)25-13-4-5-14-15(7-13)27-17(26-14)16-9-29-10-24-16;3-2(4,5)1(6)7/h1-7,9-10H,8H2,(H,26,27)(H2,23,25,28);(H,6,7)
InChIKeyYSGMHTUCQCFBJQ-UHFFFAOYSA-N
XLogP5.66
TPSA120.00 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.44
LogP ≤ 55.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 87659108
1-[benzyl(ethyl)arsanyl]-N-[2-(1,3-thiazol-4-yl)-3H-benzimidazol-5-yl]formamide;2,2,2-trifluoroacetic acid
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CID 4531191
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CID 91612201
methyl 3-[[[3-[3-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]methylamino]methyl]benzoate;2,2,2-trifluoroacetic acid
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Frequently Asked Questions

What is the IUPAC name of 1-[2-(1,3-thiazol-4-yl)-3H-benzimidazol-5-yl]-3-[[3-(trifluoromethyl)phenyl]methyl]urea;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[2-(1,3-thiazol-4-yl)-3H-benzimidazol-5-yl]-3-[[3-(trifluoromethyl)phenyl]methyl]urea;2,2,2-trifluoroacetic acid (CID 171931834) is 1-[2-(1,3-thiazol-4-yl)-3H-benzimidazol-5-yl]-3-[[3-(trifluoromethyl)phenyl]methyl]urea;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[2-(1,3-thiazol-4-yl)-3H-benzimidazol-5-yl]-3-[[3-(trifluoromethyl)phenyl]methyl]urea;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[2-(1,3-thiazol-4-yl)-3H-benzimidazol-5-yl]-3-[[3-(trifluoromethyl)phenyl]methyl]urea;2,2,2-trifluoroacetic acid is O=C(NCc1cccc(C(F)(F)F)c1)Nc1ccc2nc(-c3cscn3)[nH]c2c1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[2-(1,3-thiazol-4-yl)-3H-benzimidazol-5-yl]-3-[[3-(trifluoromethyl)phenyl]methyl]urea;2,2,2-trifluoroacetic acid?
The InChIKey is YSGMHTUCQCFBJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F3N5OS.C2HF3O2/c20-19(21,22)12-3-1-2-11(6-12)8-23-18(28)25-13-4-5-14-15(7-13)27-17(26-14)16-9-29-10-24-16;3-2(4,5)1(6)7/h1-7,9-10H,8H2,(H,26,27)(H2,23,25,28);(H,6,7).
What are the key properties of 1-[2-(1,3-thiazol-4-yl)-3H-benzimidazol-5-yl]-3-[[3-(trifluoromethyl)phenyl]methyl]urea;2,2,2-trifluoroacetic acid?
1-[2-(1,3-thiazol-4-yl)-3H-benzimidazol-5-yl]-3-[[3-(trifluoromethyl)phenyl]methyl]urea;2,2,2-trifluoroacetic acid has a molecular weight of 531.44 g/mol, XLogP of 5.66, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1,3-thiazol-4-yl)-3H-benzimidazol-5-yl]-3-[[3-(trifluoromethyl)phenyl]methyl]urea;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 171931834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).