4-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-1,3-thiazol-2-amine

C16H17N3OS — CID 2452089

IUPAC4-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-1,3-thiazol-2-amine
SMILESCOc1ccc(-n2c(C)cc(-c3csc(N)n3)c2C)cc1
InChIInChI=1S/C16H17N3OS/c1-10-8-14(15-9-21-16(17)18-15)11(2)19(10)12-4-6-13(20-3)7-5-12/h4-9H,1-3H3,(H2,17,18)
InChIKeyOHUSIZLKFDJJCN-UHFFFAOYSA-N
MW299.40 g/mol
LogP3.81
Rot. Bonds3

About 4-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-1,3-thiazol-2-amine

4-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-1,3-thiazol-2-amine (PubChem CID 2452089) has the molecular formula C16H17N3OS and a molecular weight of 299.40 g/mol. Its IUPAC name is 4-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-1,3-thiazol-2-amine.

Molecular Properties

Compound Name4-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-1,3-thiazol-2-amine
PubChem CID2452089
Molecular FormulaC16H17N3OS
Molecular Weight299.40 g/mol
Exact Mass299.11
IUPAC Name4-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-1,3-thiazol-2-amine
SMILESCOc1ccc(-n2c(C)cc(-c3csc(N)n3)c2C)cc1
InChIInChI=1S/C16H17N3OS/c1-10-8-14(15-9-21-16(17)18-15)11(2)19(10)12-4-6-13(20-3)7-5-12/h4-9H,1-3H3,(H2,17,18)
InChIKeyOHUSIZLKFDJJCN-UHFFFAOYSA-N
XLogP3.81
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.40
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-1,3-thiazol-2-amine?
The IUPAC name of 4-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-1,3-thiazol-2-amine (CID 2452089) is 4-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-1,3-thiazol-2-amine.
What is the SMILES notation for 4-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-1,3-thiazol-2-amine?
The canonical SMILES for 4-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-1,3-thiazol-2-amine is COc1ccc(-n2c(C)cc(-c3csc(N)n3)c2C)cc1.
What is the InChIKey of 4-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-1,3-thiazol-2-amine?
The InChIKey is OHUSIZLKFDJJCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3OS/c1-10-8-14(15-9-21-16(17)18-15)11(2)19(10)12-4-6-13(20-3)7-5-12/h4-9H,1-3H3,(H2,17,18).
What are the key properties of 4-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-1,3-thiazol-2-amine?
4-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-1,3-thiazol-2-amine has a molecular weight of 299.40 g/mol, XLogP of 3.81, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-1,3-thiazol-2-amine is sourced from PubChem (CID 2452089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).