3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)aniline;4H-pyrrolo[2,3-d][1,3]thiazole-5-carboxylic acid

C17H14F3N5O2S — CID 162054585

IUPAC3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)aniline;4H-pyrrolo[2,3-d][1,3]thiazole-5-carboxylic acid
SMILESCc1cn(-c2cc(N)cc(C(F)(F)F)c2)cn1.O=C(O)c1cc2scnc2[nH]1
InChIInChI=1S/C11H10F3N3.C6H4N2O2S/c1-7-5-17(6-16-7)10-3-8(11(12,13)14)2-9(15)4-10;9-6(10)3-1-4-5(8-3)7-2-11-4/h2-6H,15H2,1H3;1-2,8H,(H,9,10)
InChIKeyYYZUGNFSFGEXMQ-UHFFFAOYSA-N
MW409.39 g/mol
LogP4.10
Rot. Bonds2

About 3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)aniline;4H-pyrrolo[2,3-d][1,3]thiazole-5-carboxylic acid

3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)aniline;4H-pyrrolo[2,3-d][1,3]thiazole-5-carboxylic acid (PubChem CID 162054585) has the molecular formula C17H14F3N5O2S and a molecular weight of 409.39 g/mol. Its IUPAC name is 3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)aniline;4H-pyrrolo[2,3-d][1,3]thiazole-5-carboxylic acid.

Molecular Properties

Compound Name3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)aniline;4H-pyrrolo[2,3-d][1,3]thiazole-5-carboxylic acid
PubChem CID162054585
Molecular FormulaC17H14F3N5O2S
Molecular Weight409.39 g/mol
Exact Mass409.08
IUPAC Name3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)aniline;4H-pyrrolo[2,3-d][1,3]thiazole-5-carboxylic acid
SMILESCc1cn(-c2cc(N)cc(C(F)(F)F)c2)cn1.O=C(O)c1cc2scnc2[nH]1
InChIInChI=1S/C11H10F3N3.C6H4N2O2S/c1-7-5-17(6-16-7)10-3-8(11(12,13)14)2-9(15)4-10;9-6(10)3-1-4-5(8-3)7-2-11-4/h2-6H,15H2,1H3;1-2,8H,(H,9,10)
InChIKeyYYZUGNFSFGEXMQ-UHFFFAOYSA-N
XLogP4.10
TPSA109.82 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.39
LogP ≤ 54.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[(3,4-Difluorophenyl)methyl]pyrrolo[2,3-d][1,3]thiazole-5-carboxylic acid
CID 18405237
N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-4H-pyrrolo[2,3-d][1,3]thiazole-5-carboxamide
CID 146186543
N-(3-amino-4-methylphenyl)-3-(trifluoromethyl)benzamide;4H-pyrrolo[2,3-d][1,3]thiazole-5-carboxylic acid
CID 157173675
3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)aniline;4H-pyrrolo[3,2-d][1,3]thiazole-5-carboxylic acid
CID 158124586
4H-pyrrolo[2,3-d][1,3]thiazole-5-carboxylic acid;4-(trifluoromethyl)aniline
CID 160216431
methane;N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-4H-pyrrolo[2,3-d][1,3]thiazole-5-carboxamide
CID 160699252
4-[(4-Imidazo[2,1-b][1,3]thiazol-6-ylphenyl)sulfamoyl]-1-methylpyrrole-2-carboxylic acid
CID 39992764
1-(3-Thien-3-ylphenyl)-1,4-dihydropyrrolo[2,3-d]imidazole-5-carboxylic acid
CID 68869502
2-pyridin-3-yl-4H-pyrrolo[2,3-d][1,3]thiazole-5-carboxylic acid
CID 156196442
2-pyridin-4-yl-4H-pyrrolo[2,3-d][1,3]thiazole-5-carboxylic acid
CID 156196579
2-(5-methyl-2-pyridinyl)-4H-pyrrolo[2,3-d][1,3]thiazole-5-carboxylic acid
CID 156225621
4-N,4-N-diethylbenzene-1,4-diamine;4H-pyrrolo[2,3-d][1,3]thiazole-5-carboxylic acid
CID 159714393

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)aniline;4H-pyrrolo[2,3-d][1,3]thiazole-5-carboxylic acid?
The IUPAC name of 3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)aniline;4H-pyrrolo[2,3-d][1,3]thiazole-5-carboxylic acid (CID 162054585) is 3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)aniline;4H-pyrrolo[2,3-d][1,3]thiazole-5-carboxylic acid.
What is the SMILES notation for 3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)aniline;4H-pyrrolo[2,3-d][1,3]thiazole-5-carboxylic acid?
The canonical SMILES for 3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)aniline;4H-pyrrolo[2,3-d][1,3]thiazole-5-carboxylic acid is Cc1cn(-c2cc(N)cc(C(F)(F)F)c2)cn1.O=C(O)c1cc2scnc2[nH]1.
What is the InChIKey of 3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)aniline;4H-pyrrolo[2,3-d][1,3]thiazole-5-carboxylic acid?
The InChIKey is YYZUGNFSFGEXMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F3N3.C6H4N2O2S/c1-7-5-17(6-16-7)10-3-8(11(12,13)14)2-9(15)4-10;9-6(10)3-1-4-5(8-3)7-2-11-4/h2-6H,15H2,1H3;1-2,8H,(H,9,10).
What are the key properties of 3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)aniline;4H-pyrrolo[2,3-d][1,3]thiazole-5-carboxylic acid?
3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)aniline;4H-pyrrolo[2,3-d][1,3]thiazole-5-carboxylic acid has a molecular weight of 409.39 g/mol, XLogP of 4.10, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)aniline;4H-pyrrolo[2,3-d][1,3]thiazole-5-carboxylic acid is sourced from PubChem (CID 162054585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).