2-[(S)-dimethylamino-(2-methylphenyl)methyl]-4-methyl-1,3-thiazole-5-carboxylic acid

C15H18N2O2S — CID 39395610

IUPAC2-[(S)-dimethylamino-(2-methylphenyl)methyl]-4-methyl-1,3-thiazole-5-carboxylic acid
SMILESCc1ccccc1[C@@H](c1nc(C)c(C(=O)O)s1)N(C)C
InChIInChI=1S/C15H18N2O2S/c1-9-7-5-6-8-11(9)12(17(3)4)14-16-10(2)13(20-14)15(18)19/h5-8,12H,1-4H3,(H,18,19)/t12-/m0/s1
InChIKeyCHBMFEMKSWONRZ-LBPRGKRZSA-N
MW290.39 g/mol
LogP3.11
Rot. Bonds4

About 2-[(S)-dimethylamino-(2-methylphenyl)methyl]-4-methyl-1,3-thiazole-5-carboxylic acid

2-[(S)-dimethylamino-(2-methylphenyl)methyl]-4-methyl-1,3-thiazole-5-carboxylic acid (PubChem CID 39395610) has the molecular formula C15H18N2O2S and a molecular weight of 290.39 g/mol. Its IUPAC name is 2-[(S)-dimethylamino-(2-methylphenyl)methyl]-4-methyl-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[(S)-dimethylamino-(2-methylphenyl)methyl]-4-methyl-1,3-thiazole-5-carboxylic acid
PubChem CID39395610
Molecular FormulaC15H18N2O2S
Molecular Weight290.39 g/mol
Exact Mass290.11
IUPAC Name2-[(S)-dimethylamino-(2-methylphenyl)methyl]-4-methyl-1,3-thiazole-5-carboxylic acid
SMILESCc1ccccc1[C@@H](c1nc(C)c(C(=O)O)s1)N(C)C
InChIInChI=1S/C15H18N2O2S/c1-9-7-5-6-8-11(9)12(17(3)4)14-16-10(2)13(20-14)15(18)19/h5-8,12H,1-4H3,(H,18,19)/t12-/m0/s1
InChIKeyCHBMFEMKSWONRZ-LBPRGKRZSA-N
XLogP3.11
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.39
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-methyl-2-[1-[(2-methylbenzoyl)amino]ethyl]-1,3-thiazole-5-carboxylic acid
CID 75518239
4-methyl-2-[1-[(3-methylpyridine-2-carbonyl)amino]ethyl]-1,3-thiazole-5-carboxylic acid
CID 120537651
2-[1-[[4-(dimethylcarbamoyl)benzoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 120537583
2-[1-(diethylamino)ethyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 82024576
2-[4-(dimethylamino)phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 19965147
2-[1-(2-chlorophenyl)ethylamino]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 80569922
2,4-dimethyl-N-[1-(2-methylphenyl)ethyl]-1,3-thiazole-5-carboxamide
CID 78776283
4-methyl-2-[[(2-methylphenyl)carbamoylamino]methyl]-1,3-thiazole-5-carboxylic acid
CID 63630189
4-methyl-2-[1-(4-methylanilino)-1-oxopropan-2-yl]-1,3-thiazole-5-carboxylic acid
CID 16642345
N-[1-(2-hydroxyphenyl)ethyl]-N,2,4-trimethyl-1,3-thiazole-5-carboxamide
CID 103799825
4-methyl-2-[2-(2-methylphenoxy)ethyl]-1,3-thiazole-5-carboxylic acid
CID 4874792
4-methyl-2-(2-phenylethylamino)-1,3-thiazole-5-carboxylic acid
CID 4961858

Frequently Asked Questions

What is the IUPAC name of 2-[(S)-dimethylamino-(2-methylphenyl)methyl]-4-methyl-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-[(S)-dimethylamino-(2-methylphenyl)methyl]-4-methyl-1,3-thiazole-5-carboxylic acid (CID 39395610) is 2-[(S)-dimethylamino-(2-methylphenyl)methyl]-4-methyl-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-[(S)-dimethylamino-(2-methylphenyl)methyl]-4-methyl-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-[(S)-dimethylamino-(2-methylphenyl)methyl]-4-methyl-1,3-thiazole-5-carboxylic acid is Cc1ccccc1[C@@H](c1nc(C)c(C(=O)O)s1)N(C)C.
What is the InChIKey of 2-[(S)-dimethylamino-(2-methylphenyl)methyl]-4-methyl-1,3-thiazole-5-carboxylic acid?
The InChIKey is CHBMFEMKSWONRZ-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H18N2O2S/c1-9-7-5-6-8-11(9)12(17(3)4)14-16-10(2)13(20-14)15(18)19/h5-8,12H,1-4H3,(H,18,19)/t12-/m0/s1.
What are the key properties of 2-[(S)-dimethylamino-(2-methylphenyl)methyl]-4-methyl-1,3-thiazole-5-carboxylic acid?
2-[(S)-dimethylamino-(2-methylphenyl)methyl]-4-methyl-1,3-thiazole-5-carboxylic acid has a molecular weight of 290.39 g/mol, XLogP of 3.11, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(S)-dimethylamino-(2-methylphenyl)methyl]-4-methyl-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 39395610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).