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

C21H22N2O2S — CID 2295082

IUPAC2-[2-(4-methylanilino)-4-(4-propan-2-ylphenyl)-1,3-thiazol-5-yl]acetic acid
SMILESCc1ccc(Nc2nc(-c3ccc(C(C)C)cc3)c(CC(=O)O)s2)cc1
InChIInChI=1S/C21H22N2O2S/c1-13(2)15-6-8-16(9-7-15)20-18(12-19(24)25)26-21(23-20)22-17-10-4-14(3)5-11-17/h4-11,13H,12H2,1-3H3,(H,22,23)(H,24,25)
InChIKeyWNSYAXZQUBZRIY-UHFFFAOYSA-N
MW366.49 g/mol
LogP5.61
Rot. Bonds6

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

2-[2-(4-methylanilino)-4-(4-propan-2-ylphenyl)-1,3-thiazol-5-yl]acetic acid (PubChem CID 2295082) has the molecular formula C21H22N2O2S and a molecular weight of 366.49 g/mol. Its IUPAC name is 2-[2-(4-methylanilino)-4-(4-propan-2-ylphenyl)-1,3-thiazol-5-yl]acetic acid.

Molecular Properties

Compound Name2-[2-(4-methylanilino)-4-(4-propan-2-ylphenyl)-1,3-thiazol-5-yl]acetic acid
PubChem CID2295082
Molecular FormulaC21H22N2O2S
Molecular Weight366.49 g/mol
Exact Mass366.14
IUPAC Name2-[2-(4-methylanilino)-4-(4-propan-2-ylphenyl)-1,3-thiazol-5-yl]acetic acid
SMILESCc1ccc(Nc2nc(-c3ccc(C(C)C)cc3)c(CC(=O)O)s2)cc1
InChIInChI=1S/C21H22N2O2S/c1-13(2)15-6-8-16(9-7-15)20-18(12-19(24)25)26-21(23-20)22-17-10-4-14(3)5-11-17/h4-11,13H,12H2,1-3H3,(H,22,23)(H,24,25)
InChIKeyWNSYAXZQUBZRIY-UHFFFAOYSA-N
XLogP5.61
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.49
LogP ≤ 55.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-anilino-4-(4-propan-2-ylphenyl)-1,3-thiazol-5-yl]acetic acid
CID 23913706
2-[2-(4-methylanilino)-4-(4-methylphenyl)-1,3-thiazol-5-yl]acetic acid
CID 956764
2-[4-(4-methoxyphenyl)-2-(4-methylanilino)-1,3-thiazol-5-yl]acetic acid
CID 3145343
2-[4-methyl-2-(4-propan-2-ylanilino)-1,3-thiazol-5-yl]acetic acid
CID 82065114
2-[2-(2-methylpropanoylamino)-4-(4-propan-2-ylphenyl)-1,3-thiazol-5-yl]acetic acid
CID 39200051
2-[2-(3-chloro-4-methylanilino)-4-(4-methylphenyl)-1,3-thiazol-5-yl]acetic acid
CID 1001993
2-[2-(3-methylanilino)-4-(4-methylphenyl)-1,3-thiazol-5-yl]acetic acid
CID 956720
2-[2-(2-fluoroanilino)-4-(4-propan-2-ylphenyl)-1,3-thiazol-5-yl]acetic acid
CID 1342304
2-[2-(4-bromoanilino)-4-(4-methylphenyl)-1,3-thiazol-5-yl]acetate
CID 2175811
2-[2-(2-fluoroanilino)-4-(4-methylphenyl)-1,3-thiazol-5-yl]acetic acid
CID 3145375
2-[2-[(4-methylbenzoyl)amino]-4-(4-methylphenyl)-1,3-thiazol-5-yl]acetic acid
CID 39200245
2-[2-(3-chloroanilino)-4-(4-chlorophenyl)-1,3-thiazol-5-yl]acetic acid
CID 100950880

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-methylanilino)-4-(4-propan-2-ylphenyl)-1,3-thiazol-5-yl]acetic acid?
The IUPAC name of 2-[2-(4-methylanilino)-4-(4-propan-2-ylphenyl)-1,3-thiazol-5-yl]acetic acid (CID 2295082) is 2-[2-(4-methylanilino)-4-(4-propan-2-ylphenyl)-1,3-thiazol-5-yl]acetic acid.
What is the SMILES notation for 2-[2-(4-methylanilino)-4-(4-propan-2-ylphenyl)-1,3-thiazol-5-yl]acetic acid?
The canonical SMILES for 2-[2-(4-methylanilino)-4-(4-propan-2-ylphenyl)-1,3-thiazol-5-yl]acetic acid is Cc1ccc(Nc2nc(-c3ccc(C(C)C)cc3)c(CC(=O)O)s2)cc1.
What is the InChIKey of 2-[2-(4-methylanilino)-4-(4-propan-2-ylphenyl)-1,3-thiazol-5-yl]acetic acid?
The InChIKey is WNSYAXZQUBZRIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O2S/c1-13(2)15-6-8-16(9-7-15)20-18(12-19(24)25)26-21(23-20)22-17-10-4-14(3)5-11-17/h4-11,13H,12H2,1-3H3,(H,22,23)(H,24,25).
What are the key properties of 2-[2-(4-methylanilino)-4-(4-propan-2-ylphenyl)-1,3-thiazol-5-yl]acetic acid?
2-[2-(4-methylanilino)-4-(4-propan-2-ylphenyl)-1,3-thiazol-5-yl]acetic acid has a molecular weight of 366.49 g/mol, XLogP of 5.61, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-methylanilino)-4-(4-propan-2-ylphenyl)-1,3-thiazol-5-yl]acetic acid is sourced from PubChem (CID 2295082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).