4-[(E)-2-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethenyl]-1,3-thiazol-2-amine

C17H17N3S — CID 116791242

IUPAC4-[(E)-2-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethenyl]-1,3-thiazol-2-amine
SMILESCc1cc(/C=C/c2csc(N)n2)c(C)n1-c1ccccc1
InChIInChI=1S/C17H17N3S/c1-12-10-14(8-9-15-11-21-17(18)19-15)13(2)20(12)16-6-4-3-5-7-16/h3-11H,1-2H3,(H2,18,19)/b9-8+
InChIKeyVJBVEWVCIKPARN-CMDGGOBGSA-N
MW295.41 g/mol
LogP4.30
Rot. Bonds3

About 4-[(E)-2-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethenyl]-1,3-thiazol-2-amine

4-[(E)-2-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethenyl]-1,3-thiazol-2-amine (PubChem CID 116791242) has the molecular formula C17H17N3S and a molecular weight of 295.41 g/mol. Its IUPAC name is 4-[(E)-2-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethenyl]-1,3-thiazol-2-amine.

Molecular Properties

Compound Name4-[(E)-2-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethenyl]-1,3-thiazol-2-amine
PubChem CID116791242
Molecular FormulaC17H17N3S
Molecular Weight295.41 g/mol
Exact Mass295.11
IUPAC Name4-[(E)-2-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethenyl]-1,3-thiazol-2-amine
SMILESCc1cc(/C=C/c2csc(N)n2)c(C)n1-c1ccccc1
InChIInChI=1S/C17H17N3S/c1-12-10-14(8-9-15-11-21-17(18)19-15)13(2)20(12)16-6-4-3-5-7-16/h3-11H,1-2H3,(H2,18,19)/b9-8+
InChIKeyVJBVEWVCIKPARN-CMDGGOBGSA-N
XLogP4.30
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.41
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[(E)-2-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)ethenyl]-1,3-thiazol-2-amine
CID 116791216
3-(2,5-dimethyl-1-phenylpyrrol-3-yl)prop-2-en-1-amine
CID 169464765
4-[2-(3,4-dimethylphenyl)ethenyl]-1,3-thiazol-2-amine
CID 77040042
4-[2-(2-methoxy-5-methylphenyl)ethenyl]-1,3-thiazol-2-amine
CID 77040002
2-[(E)-2-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethenyl]-1,6-dimethylquinolin-1-ium chloride
CID 169424186
2-[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethenyl]-5-(4-methylpiperazin-1-yl)-1,3-benzoxazole
CID 139371734
N-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]-4-(4-fluorophenyl)-1,3-thiazol-2-amine
CID 4041883
4-[2-(2-fluoro-4-methoxyphenyl)ethenyl]-1,3-thiazol-2-amine
CID 77039954
4-[2-(6-methoxynaphthalen-2-yl)ethenyl]-1,3-thiazol-2-amine
CID 77040091
2-[(E)-2-(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)ethenyl]-7-methylquinoxaline
CID 139373865
4-[2,5-dimethyl-1-(3-methylsulfanylphenyl)pyrrol-3-yl]-1,3-thiazol-2-amine
CID 8878280
(E)-1-(azetidin-1-yl)-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)prop-2-en-1-one
CID 17441452

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethenyl]-1,3-thiazol-2-amine?
The IUPAC name of 4-[(E)-2-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethenyl]-1,3-thiazol-2-amine (CID 116791242) is 4-[(E)-2-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethenyl]-1,3-thiazol-2-amine.
What is the SMILES notation for 4-[(E)-2-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethenyl]-1,3-thiazol-2-amine?
The canonical SMILES for 4-[(E)-2-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethenyl]-1,3-thiazol-2-amine is Cc1cc(/C=C/c2csc(N)n2)c(C)n1-c1ccccc1.
What is the InChIKey of 4-[(E)-2-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethenyl]-1,3-thiazol-2-amine?
The InChIKey is VJBVEWVCIKPARN-CMDGGOBGSA-N. The full InChI is InChI=1S/C17H17N3S/c1-12-10-14(8-9-15-11-21-17(18)19-15)13(2)20(12)16-6-4-3-5-7-16/h3-11H,1-2H3,(H2,18,19)/b9-8+.
What are the key properties of 4-[(E)-2-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethenyl]-1,3-thiazol-2-amine?
4-[(E)-2-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethenyl]-1,3-thiazol-2-amine has a molecular weight of 295.41 g/mol, XLogP of 4.30, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethenyl]-1,3-thiazol-2-amine is sourced from PubChem (CID 116791242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).