1-(3-aminophenyl)-2-(2-methyl-1,3-thiazol-4-yl)ethanone

C12H12N2OS — CID 116548654

IUPAC1-(3-aminophenyl)-2-(2-methyl-1,3-thiazol-4-yl)ethanone
SMILESCc1nc(CC(=O)c2cccc(N)c2)cs1
InChIInChI=1S/C12H12N2OS/c1-8-14-11(7-16-8)6-12(15)9-3-2-4-10(13)5-9/h2-5,7H,6,13H2,1H3
InChIKeyZLPNFEGHMFXMKK-UHFFFAOYSA-N
MW232.31 g/mol
LogP2.46
Rot. Bonds3

About 1-(3-aminophenyl)-2-(2-methyl-1,3-thiazol-4-yl)ethanone

1-(3-aminophenyl)-2-(2-methyl-1,3-thiazol-4-yl)ethanone (PubChem CID 116548654) has the molecular formula C12H12N2OS and a molecular weight of 232.31 g/mol. Its IUPAC name is 1-(3-aminophenyl)-2-(2-methyl-1,3-thiazol-4-yl)ethanone.

Molecular Properties

Compound Name1-(3-aminophenyl)-2-(2-methyl-1,3-thiazol-4-yl)ethanone
PubChem CID116548654
Molecular FormulaC12H12N2OS
Molecular Weight232.31 g/mol
Exact Mass232.07
IUPAC Name1-(3-aminophenyl)-2-(2-methyl-1,3-thiazol-4-yl)ethanone
SMILESCc1nc(CC(=O)c2cccc(N)c2)cs1
InChIInChI=1S/C12H12N2OS/c1-8-14-11(7-16-8)6-12(15)9-3-2-4-10(13)5-9/h2-5,7H,6,13H2,1H3
InChIKeyZLPNFEGHMFXMKK-UHFFFAOYSA-N
XLogP2.46
TPSA55.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.31
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(3-cyclopropyloxyphenyl)-2-(2-methyl-1,3-thiazol-4-yl)ethanone
CID 114521120
1-(4-amino-3,5-dichlorophenyl)-2-(2-methyl-1,3-thiazol-4-yl)ethanone
CID 116609921
1-(2-methyl-4-pyridinyl)-2-(2-methyl-1,3-thiazol-4-yl)ethanone
CID 106754677
1-(3-aminophenyl)-3-[(2-methyl-1,3-thiazol-4-yl)methyl]urea
CID 54962762
1-(1,3-dihydro-2-benzofuran-5-yl)-2-(2-methyl-1,3-thiazol-4-yl)ethanone
CID 114979375
2-(2-amino-1,3-thiazol-4-yl)-1-(3-fluorophenyl)ethanone
CID 116575762
1-(4-iodophenyl)-2-(2-methyl-1,3-thiazol-4-yl)ethanone
CID 114979460
1-(2-amino-3-methoxyphenyl)-2-(2-methyl-1,3-thiazol-4-yl)ethanone
CID 107469186
1-(3-bromo-2-methylphenyl)-2-(2-methyl-1,3-thiazol-4-yl)ethanone
CID 114979463
4-amino-1-(2-methyl-1,3-thiazol-4-yl)butan-2-one
CID 116550795
1-(2-chlorophenyl)-2-(2-methyl-1,3-thiazol-4-yl)ethanone
CID 62800198
N-(4-aminophenyl)-2-(2-methyl-1,3-thiazol-4-yl)acetamide
CID 110483632

Frequently Asked Questions

What is the IUPAC name of 1-(3-aminophenyl)-2-(2-methyl-1,3-thiazol-4-yl)ethanone?
The IUPAC name of 1-(3-aminophenyl)-2-(2-methyl-1,3-thiazol-4-yl)ethanone (CID 116548654) is 1-(3-aminophenyl)-2-(2-methyl-1,3-thiazol-4-yl)ethanone.
What is the SMILES notation for 1-(3-aminophenyl)-2-(2-methyl-1,3-thiazol-4-yl)ethanone?
The canonical SMILES for 1-(3-aminophenyl)-2-(2-methyl-1,3-thiazol-4-yl)ethanone is Cc1nc(CC(=O)c2cccc(N)c2)cs1.
What is the InChIKey of 1-(3-aminophenyl)-2-(2-methyl-1,3-thiazol-4-yl)ethanone?
The InChIKey is ZLPNFEGHMFXMKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2OS/c1-8-14-11(7-16-8)6-12(15)9-3-2-4-10(13)5-9/h2-5,7H,6,13H2,1H3.
What are the key properties of 1-(3-aminophenyl)-2-(2-methyl-1,3-thiazol-4-yl)ethanone?
1-(3-aminophenyl)-2-(2-methyl-1,3-thiazol-4-yl)ethanone has a molecular weight of 232.31 g/mol, XLogP of 2.46, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-aminophenyl)-2-(2-methyl-1,3-thiazol-4-yl)ethanone is sourced from PubChem (CID 116548654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).