2-[2-[2-(3,4-dimethylanilino)-2-oxoethyl]-4-methyl-1,3-thiazol-5-yl]acetic acid

C16H18N2O3S — CID 94761086

IUPAC2-[2-[2-(3,4-dimethylanilino)-2-oxoethyl]-4-methyl-1,3-thiazol-5-yl]acetic acid
SMILESCc1ccc(NC(=O)Cc2nc(C)c(CC(=O)O)s2)cc1C
InChIInChI=1S/C16H18N2O3S/c1-9-4-5-12(6-10(9)2)18-14(19)8-15-17-11(3)13(22-15)7-16(20)21/h4-6H,7-8H2,1-3H3,(H,18,19)(H,20,21)
InChIKeyZSJXGUPETGRPPD-UHFFFAOYSA-N
MW318.40 g/mol
LogP2.88
Rot. Bonds5

About 2-[2-[2-(3,4-dimethylanilino)-2-oxoethyl]-4-methyl-1,3-thiazol-5-yl]acetic acid

2-[2-[2-(3,4-dimethylanilino)-2-oxoethyl]-4-methyl-1,3-thiazol-5-yl]acetic acid (PubChem CID 94761086) has the molecular formula C16H18N2O3S and a molecular weight of 318.40 g/mol. Its IUPAC name is 2-[2-[2-(3,4-dimethylanilino)-2-oxoethyl]-4-methyl-1,3-thiazol-5-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[2-(3,4-dimethylanilino)-2-oxoethyl]-4-methyl-1,3-thiazol-5-yl]acetic acid
PubChem CID94761086
Molecular FormulaC16H18N2O3S
Molecular Weight318.40 g/mol
Exact Mass318.10
IUPAC Name2-[2-[2-(3,4-dimethylanilino)-2-oxoethyl]-4-methyl-1,3-thiazol-5-yl]acetic acid
SMILESCc1ccc(NC(=O)Cc2nc(C)c(CC(=O)O)s2)cc1C
InChIInChI=1S/C16H18N2O3S/c1-9-4-5-12(6-10(9)2)18-14(19)8-15-17-11(3)13(22-15)7-16(20)21/h4-6H,7-8H2,1-3H3,(H,18,19)(H,20,21)
InChIKeyZSJXGUPETGRPPD-UHFFFAOYSA-N
XLogP2.88
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.40
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-[2-(2,4-dimethylanilino)-2-oxoethyl]-4-methyl-1,3-thiazol-5-yl]acetic acid
CID 94761076
2-[2-[(3,4-dimethylphenyl)methyl]-4-methyl-1,3-thiazol-5-yl]acetic acid
CID 64662495
N-(3,4-dimethylphenyl)-2-(4-methyl-2-pyridin-2-yl-1,3-thiazol-5-yl)acetamide
CID 110328985
2-[2-(3-chloro-4-methylanilino)-2-oxoethyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 82154739
N-(3,4-dimethylphenyl)-2-pyridin-4-ylacetamide
CID 110697303
2-[2-[(2,5-dimethylphenyl)methyl]-4-methyl-1,3-thiazol-5-yl]acetic acid
CID 82093695
2-[2-[2-(benzylamino)-2-oxoethyl]-4-methyl-1,3-thiazol-5-yl]acetic acid
CID 82155047
2-[2-[3-(3,4-dimethylphenoxy)propyl]-4-methyl-1,3-thiazol-5-yl]acetic acid
CID 94760737
N,2-bis(3,4-dimethylphenyl)acetamide
CID 2600237
2-[2-(aminomethyl)-4-methyl-1,3-thiazol-5-yl]-N-(3-methylphenyl)acetamide
CID 94284257
2-(2-anilino-2-oxoethyl)-4-methyl-1,3-thiazole-5-carboxylic acid
CID 82154722
4-methyl-2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazole-5-carboxylic acid
CID 82154723

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(3,4-dimethylanilino)-2-oxoethyl]-4-methyl-1,3-thiazol-5-yl]acetic acid?
The IUPAC name of 2-[2-[2-(3,4-dimethylanilino)-2-oxoethyl]-4-methyl-1,3-thiazol-5-yl]acetic acid (CID 94761086) is 2-[2-[2-(3,4-dimethylanilino)-2-oxoethyl]-4-methyl-1,3-thiazol-5-yl]acetic acid.
What is the SMILES notation for 2-[2-[2-(3,4-dimethylanilino)-2-oxoethyl]-4-methyl-1,3-thiazol-5-yl]acetic acid?
The canonical SMILES for 2-[2-[2-(3,4-dimethylanilino)-2-oxoethyl]-4-methyl-1,3-thiazol-5-yl]acetic acid is Cc1ccc(NC(=O)Cc2nc(C)c(CC(=O)O)s2)cc1C.
What is the InChIKey of 2-[2-[2-(3,4-dimethylanilino)-2-oxoethyl]-4-methyl-1,3-thiazol-5-yl]acetic acid?
The InChIKey is ZSJXGUPETGRPPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O3S/c1-9-4-5-12(6-10(9)2)18-14(19)8-15-17-11(3)13(22-15)7-16(20)21/h4-6H,7-8H2,1-3H3,(H,18,19)(H,20,21).
What are the key properties of 2-[2-[2-(3,4-dimethylanilino)-2-oxoethyl]-4-methyl-1,3-thiazol-5-yl]acetic acid?
2-[2-[2-(3,4-dimethylanilino)-2-oxoethyl]-4-methyl-1,3-thiazol-5-yl]acetic acid has a molecular weight of 318.40 g/mol, XLogP of 2.88, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(3,4-dimethylanilino)-2-oxoethyl]-4-methyl-1,3-thiazol-5-yl]acetic acid is sourced from PubChem (CID 94761086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).