2-[2-(2-methylpropanoylamino)-4-(4-propan-2-ylphenyl)-1,3-thiazol-5-yl]acetic acid

C18H22N2O3S — CID 39200051

IUPAC2-[2-(2-methylpropanoylamino)-4-(4-propan-2-ylphenyl)-1,3-thiazol-5-yl]acetic acid
SMILESCC(C)C(=O)Nc1nc(-c2ccc(C(C)C)cc2)c(CC(=O)O)s1
InChIInChI=1S/C18H22N2O3S/c1-10(2)12-5-7-13(8-6-12)16-14(9-15(21)22)24-18(19-16)20-17(23)11(3)4/h5-8,10-11H,9H2,1-4H3,(H,21,22)(H,19,20,23)
InChIKeyLNVIJSBDWMTHGK-UHFFFAOYSA-N
MW346.45 g/mol
LogP4.16
Rot. Bonds6

About 2-[2-(2-methylpropanoylamino)-4-(4-propan-2-ylphenyl)-1,3-thiazol-5-yl]acetic acid

2-[2-(2-methylpropanoylamino)-4-(4-propan-2-ylphenyl)-1,3-thiazol-5-yl]acetic acid (PubChem CID 39200051) has the molecular formula C18H22N2O3S and a molecular weight of 346.45 g/mol. Its IUPAC name is 2-[2-(2-methylpropanoylamino)-4-(4-propan-2-ylphenyl)-1,3-thiazol-5-yl]acetic acid.

Molecular Properties

Compound Name2-[2-(2-methylpropanoylamino)-4-(4-propan-2-ylphenyl)-1,3-thiazol-5-yl]acetic acid
PubChem CID39200051
Molecular FormulaC18H22N2O3S
Molecular Weight346.45 g/mol
Exact Mass346.14
IUPAC Name2-[2-(2-methylpropanoylamino)-4-(4-propan-2-ylphenyl)-1,3-thiazol-5-yl]acetic acid
SMILESCC(C)C(=O)Nc1nc(-c2ccc(C(C)C)cc2)c(CC(=O)O)s1
InChIInChI=1S/C18H22N2O3S/c1-10(2)12-5-7-13(8-6-12)16-14(9-15(21)22)24-18(19-16)20-17(23)11(3)4/h5-8,10-11H,9H2,1-4H3,(H,21,22)(H,19,20,23)
InChIKeyLNVIJSBDWMTHGK-UHFFFAOYSA-N
XLogP4.16
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.45
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[2-(2-methylpropanoylamino)-4-(4-propan-2-ylphenyl)-1,3-thiazol-5-yl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[2-anilino-4-(4-propan-2-ylphenyl)-1,3-thiazol-5-yl]acetic acid
CID 23913706
2-[4-(4-ethoxyphenyl)-2-(2-methylpropanoylamino)-1,3-thiazol-5-yl]acetic acid
CID 97035884
2-[2-(4-methylanilino)-4-(4-propan-2-ylphenyl)-1,3-thiazol-5-yl]acetic acid
CID 2295082
2-[2-(2-fluoroanilino)-4-(4-propan-2-ylphenyl)-1,3-thiazol-5-yl]acetic acid
CID 1342304
2-[2-acetamido-4-(4-ethylphenyl)-1,3-thiazol-5-yl]acetic acid
CID 39199975
2-[2-acetamido-4-(4-bromophenyl)-1,3-thiazol-5-yl]acetic acid
CID 39199983
2-[2-[(4-methylbenzoyl)amino]-4-(4-methylphenyl)-1,3-thiazol-5-yl]acetic acid
CID 39200245
2-[2-benzamido-4-(4-chlorophenyl)-1,3-thiazol-5-yl]acetic acid
CID 39200227
2-[2-(4-methylanilino)-4-(4-methylphenyl)-1,3-thiazol-5-yl]acetic acid
CID 956764
2-[4-(4-fluorophenyl)-2-[(4-methylbenzoyl)amino]-1,3-thiazol-5-yl]acetic acid
CID 39200247
2-[4-methyl-2-(4-propan-2-ylanilino)-1,3-thiazol-5-yl]acetic acid
CID 82065114
methyl 2-[2-[[(2S)-2-aminopropanoyl]amino]-4-phenyl-1,3-thiazol-5-yl]acetate;hydrochloride
CID 119304392

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-methylpropanoylamino)-4-(4-propan-2-ylphenyl)-1,3-thiazol-5-yl]acetic acid?
The IUPAC name of 2-[2-(2-methylpropanoylamino)-4-(4-propan-2-ylphenyl)-1,3-thiazol-5-yl]acetic acid (CID 39200051) is 2-[2-(2-methylpropanoylamino)-4-(4-propan-2-ylphenyl)-1,3-thiazol-5-yl]acetic acid.
What is the SMILES notation for 2-[2-(2-methylpropanoylamino)-4-(4-propan-2-ylphenyl)-1,3-thiazol-5-yl]acetic acid?
The canonical SMILES for 2-[2-(2-methylpropanoylamino)-4-(4-propan-2-ylphenyl)-1,3-thiazol-5-yl]acetic acid is CC(C)C(=O)Nc1nc(-c2ccc(C(C)C)cc2)c(CC(=O)O)s1.
What is the InChIKey of 2-[2-(2-methylpropanoylamino)-4-(4-propan-2-ylphenyl)-1,3-thiazol-5-yl]acetic acid?
The InChIKey is LNVIJSBDWMTHGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O3S/c1-10(2)12-5-7-13(8-6-12)16-14(9-15(21)22)24-18(19-16)20-17(23)11(3)4/h5-8,10-11H,9H2,1-4H3,(H,21,22)(H,19,20,23).
What are the key properties of 2-[2-(2-methylpropanoylamino)-4-(4-propan-2-ylphenyl)-1,3-thiazol-5-yl]acetic acid?
2-[2-(2-methylpropanoylamino)-4-(4-propan-2-ylphenyl)-1,3-thiazol-5-yl]acetic acid has a molecular weight of 346.45 g/mol, XLogP of 4.16, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-methylpropanoylamino)-4-(4-propan-2-ylphenyl)-1,3-thiazol-5-yl]acetic acid is sourced from PubChem (CID 39200051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).