N-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]-4-(4-fluorophenyl)-1,3-thiazol-2-amine

C22H19FN4S — CID 4041883

IUPACN-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]-4-(4-fluorophenyl)-1,3-thiazol-2-amine
SMILESCc1cc(C=NNc2nc(-c3ccc(F)cc3)cs2)c(C)n1-c1ccccc1
InChIInChI=1S/C22H19FN4S/c1-15-12-18(16(2)27(15)20-6-4-3-5-7-20)13-24-26-22-25-21(14-28-22)17-8-10-19(23)11-9-17/h3-14H,1-2H3,(H,25,26)
InChIKeyYIXZCTUBKZORTR-UHFFFAOYSA-N
MW390.49 g/mol
LogP5.80
Rot. Bonds5

About N-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]-4-(4-fluorophenyl)-1,3-thiazol-2-amine

N-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]-4-(4-fluorophenyl)-1,3-thiazol-2-amine (PubChem CID 4041883) has the molecular formula C22H19FN4S and a molecular weight of 390.49 g/mol. Its IUPAC name is N-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]-4-(4-fluorophenyl)-1,3-thiazol-2-amine.

Molecular Properties

Compound NameN-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]-4-(4-fluorophenyl)-1,3-thiazol-2-amine
PubChem CID4041883
Molecular FormulaC22H19FN4S
Molecular Weight390.49 g/mol
Exact Mass390.13
IUPAC NameN-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]-4-(4-fluorophenyl)-1,3-thiazol-2-amine
SMILESCc1cc(C=NNc2nc(-c3ccc(F)cc3)cs2)c(C)n1-c1ccccc1
InChIInChI=1S/C22H19FN4S/c1-15-12-18(16(2)27(15)20-6-4-3-5-7-20)13-24-26-22-25-21(14-28-22)17-8-10-19(23)11-9-17/h3-14H,1-2H3,(H,25,26)
InChIKeyYIXZCTUBKZORTR-UHFFFAOYSA-N
XLogP5.80
TPSA42.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.49
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-(4-fluorophenyl)-N-[(Z)-(2-methylphenyl)methylideneamino]-1,3-thiazol-2-amine
CID 42459700
4-(4-fluorophenyl)-N-[(Z)-(2-fluorophenyl)methylideneamino]-1,3-thiazol-2-amine
CID 6107922
N-[(E)-(4-fluorophenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine;hydrobromide
CID 44789214
4-(4-fluorophenyl)-N-[(Z)-(4-methylphenyl)methylideneamino]-1,3-thiazol-2-amine
CID 6004442
N-[(2-chlorophenyl)methylideneamino]-4-(4-fluorophenyl)-1,3-thiazol-2-amine
CID 5230567
N-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]-1,3-benzothiazol-2-amine
CID 1396962
N-[(3,5-difluoro-2-methylphenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine
CID 168578871
N-[(5-fluoro-2-pyrazol-1-ylphenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine
CID 168577342
N-[(3-fluoro-5-methylphenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine
CID 168577384
N-[[4-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine
CID 168578189
N-[(2-ethynyl-5-fluorophenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine
CID 168577669
4-bromo-2-[(Z)-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenol
CID 137122821

Frequently Asked Questions

What is the IUPAC name of N-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]-4-(4-fluorophenyl)-1,3-thiazol-2-amine?
The IUPAC name of N-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]-4-(4-fluorophenyl)-1,3-thiazol-2-amine (CID 4041883) is N-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]-4-(4-fluorophenyl)-1,3-thiazol-2-amine.
What is the SMILES notation for N-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]-4-(4-fluorophenyl)-1,3-thiazol-2-amine?
The canonical SMILES for N-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]-4-(4-fluorophenyl)-1,3-thiazol-2-amine is Cc1cc(C=NNc2nc(-c3ccc(F)cc3)cs2)c(C)n1-c1ccccc1.
What is the InChIKey of N-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]-4-(4-fluorophenyl)-1,3-thiazol-2-amine?
The InChIKey is YIXZCTUBKZORTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN4S/c1-15-12-18(16(2)27(15)20-6-4-3-5-7-20)13-24-26-22-25-21(14-28-22)17-8-10-19(23)11-9-17/h3-14H,1-2H3,(H,25,26).
What are the key properties of N-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]-4-(4-fluorophenyl)-1,3-thiazol-2-amine?
N-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]-4-(4-fluorophenyl)-1,3-thiazol-2-amine has a molecular weight of 390.49 g/mol, XLogP of 5.80, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]-4-(4-fluorophenyl)-1,3-thiazol-2-amine is sourced from PubChem (CID 4041883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).