N-[(Z)-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]methylideneamino]-2-(trifluoromethyl)aniline

C17H15F3N4S — CID 9211579

IUPACN-[(Z)-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]methylideneamino]-2-(trifluoromethyl)aniline
SMILESCc1cc(/C=N\Nc2ccccc2C(F)(F)F)c(C)n1-c1nccs1
InChIInChI=1S/C17H15F3N4S/c1-11-9-13(12(2)24(11)16-21-7-8-25-16)10-22-23-15-6-4-3-5-14(15)17(18,19)20/h3-10,23H,1-2H3/b22-10-
InChIKeyUHNKCERQXIGNCQ-YVNNLAQVSA-N
MW364.40 g/mol
LogP5.02
Rot. Bonds4

About N-[(Z)-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]methylideneamino]-2-(trifluoromethyl)aniline

N-[(Z)-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]methylideneamino]-2-(trifluoromethyl)aniline (PubChem CID 9211579) has the molecular formula C17H15F3N4S and a molecular weight of 364.40 g/mol. Its IUPAC name is N-[(Z)-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]methylideneamino]-2-(trifluoromethyl)aniline.

Molecular Properties

Compound NameN-[(Z)-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]methylideneamino]-2-(trifluoromethyl)aniline
PubChem CID9211579
Molecular FormulaC17H15F3N4S
Molecular Weight364.40 g/mol
Exact Mass364.10
IUPAC NameN-[(Z)-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]methylideneamino]-2-(trifluoromethyl)aniline
SMILESCc1cc(/C=N\Nc2ccccc2C(F)(F)F)c(C)n1-c1nccs1
InChIInChI=1S/C17H15F3N4S/c1-11-9-13(12(2)24(11)16-21-7-8-25-16)10-22-23-15-6-4-3-5-14(15)17(18,19)20/h3-10,23H,1-2H3/b22-10-
InChIKeyUHNKCERQXIGNCQ-YVNNLAQVSA-N
XLogP5.02
TPSA42.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.40
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(Z)-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]methylideneamino]-4-methylaniline
CID 9211279
2-bromo-N-[(Z)-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]methylideneamino]benzamide
CID 9194750
N'-[(Z)-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]methylideneamino]oxamide
CID 9212293
(2S)-N-[(Z)-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]methylideneamino]-2-(4-fluorophenoxy)propanamide
CID 9294232
N-[(Z)-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]methylideneamino]-2-(3-methoxyanilino)acetamide
CID 9039338
2-(2,5-dimethylphenoxy)-N-[(Z)-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]methylideneamino]acetamide
CID 9217666
N-[(Z)-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]methylideneamino]-2-(2-methyl-1,3-thiazol-4-yl)acetamide
CID 9231809
N-[(Z)-[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-nitro-2-(trifluoromethyl)aniline
CID 6161598
2-(4-cyanophenoxy)-N-[(Z)-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]methylideneamino]acetamide
CID 9217756
1-[(Z)-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]methylideneamino]imidazolidine-2,4-dione
CID 9351353
N-[(Z)-benzylideneamino]-2-(trifluoromethyl)aniline
CID 6305730
N-[(Z)-(3,5-dibromo-4-methylphenyl)methylideneamino]-2-(trifluoromethyl)aniline
CID 71145987

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]methylideneamino]-2-(trifluoromethyl)aniline?
The IUPAC name of N-[(Z)-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]methylideneamino]-2-(trifluoromethyl)aniline (CID 9211579) is N-[(Z)-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]methylideneamino]-2-(trifluoromethyl)aniline.
What is the SMILES notation for N-[(Z)-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]methylideneamino]-2-(trifluoromethyl)aniline?
The canonical SMILES for N-[(Z)-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]methylideneamino]-2-(trifluoromethyl)aniline is Cc1cc(/C=N\Nc2ccccc2C(F)(F)F)c(C)n1-c1nccs1.
What is the InChIKey of N-[(Z)-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]methylideneamino]-2-(trifluoromethyl)aniline?
The InChIKey is UHNKCERQXIGNCQ-YVNNLAQVSA-N. The full InChI is InChI=1S/C17H15F3N4S/c1-11-9-13(12(2)24(11)16-21-7-8-25-16)10-22-23-15-6-4-3-5-14(15)17(18,19)20/h3-10,23H,1-2H3/b22-10-.
What are the key properties of N-[(Z)-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]methylideneamino]-2-(trifluoromethyl)aniline?
N-[(Z)-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]methylideneamino]-2-(trifluoromethyl)aniline has a molecular weight of 364.40 g/mol, XLogP of 5.02, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]methylideneamino]-2-(trifluoromethyl)aniline is sourced from PubChem (CID 9211579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).