2-[2-[[(2,3,4-trimethylphenyl)methylamino]methyl]-1,3-thiazol-4-yl]acetic acid

C16H20N2O2S — CID 167847700

IUPAC2-[2-[[(2,3,4-trimethylphenyl)methylamino]methyl]-1,3-thiazol-4-yl]acetic acid
SMILESCc1ccc(CNCc2nc(CC(=O)O)cs2)c(C)c1C
InChIInChI=1S/C16H20N2O2S/c1-10-4-5-13(12(3)11(10)2)7-17-8-15-18-14(9-21-15)6-16(19)20/h4-5,9,17H,6-8H2,1-3H3,(H,19,20)
InChIKeySPVXBXQUVCDGDT-UHFFFAOYSA-N
MW304.42 g/mol
LogP2.99
Rot. Bonds6

About 2-[2-[[(2,3,4-trimethylphenyl)methylamino]methyl]-1,3-thiazol-4-yl]acetic acid

2-[2-[[(2,3,4-trimethylphenyl)methylamino]methyl]-1,3-thiazol-4-yl]acetic acid (PubChem CID 167847700) has the molecular formula C16H20N2O2S and a molecular weight of 304.42 g/mol. Its IUPAC name is 2-[2-[[(2,3,4-trimethylphenyl)methylamino]methyl]-1,3-thiazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[[(2,3,4-trimethylphenyl)methylamino]methyl]-1,3-thiazol-4-yl]acetic acid
PubChem CID167847700
Molecular FormulaC16H20N2O2S
Molecular Weight304.42 g/mol
Exact Mass304.12
IUPAC Name2-[2-[[(2,3,4-trimethylphenyl)methylamino]methyl]-1,3-thiazol-4-yl]acetic acid
SMILESCc1ccc(CNCc2nc(CC(=O)O)cs2)c(C)c1C
InChIInChI=1S/C16H20N2O2S/c1-10-4-5-13(12(3)11(10)2)7-17-8-15-18-14(9-21-15)6-16(19)20/h4-5,9,17H,6-8H2,1-3H3,(H,19,20)
InChIKeySPVXBXQUVCDGDT-UHFFFAOYSA-N
XLogP2.99
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.42
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-[[(3-chloro-2-methylphenyl)methylamino]methyl]-1,3-thiazol-4-yl]acetic acid
CID 166249386
2-[2-[(pyridin-2-ylmethylamino)methyl]-1,3-thiazol-4-yl]acetic acid
CID 94275057
2-[2-[2-(ethylamino)ethyl]-1,3-thiazol-4-yl]acetic acid
CID 94256908
2-[2-[2-[3-(dimethylamino)propylamino]ethyl]-1,3-thiazol-4-yl]acetic acid
CID 82123896
2-[2-(3,3-dimethylbutyl)-1,3-thiazol-4-yl]acetic acid
CID 59238394
2-[2-[(thieno[3,2-b]pyridin-2-ylmethylamino)methyl]-1,3-thiazol-4-yl]acetic acid
CID 167779279
2-[2-[2-(propan-2-ylamino)ethyl]-1,3-thiazol-4-yl]acetic acid
CID 94260388
2-[2-(2-methylprop-2-enyl)-1,3-thiazol-4-yl]acetic acid
CID 82054960
2-[2-(2,2-dimethylpropyl)-1,3-thiazol-4-yl]acetic acid
CID 63892978
2-[2-(2-anilinoethyl)-1,3-thiazol-4-yl]acetic acid
CID 94274570
2-[2-[2-(2-ethyl-6-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]acetic acid
CID 9153801
2-[2-[2-(benzylamino)-2-oxoethyl]-1,3-thiazol-4-yl]acetic acid
CID 9148295

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[(2,3,4-trimethylphenyl)methylamino]methyl]-1,3-thiazol-4-yl]acetic acid?
The IUPAC name of 2-[2-[[(2,3,4-trimethylphenyl)methylamino]methyl]-1,3-thiazol-4-yl]acetic acid (CID 167847700) is 2-[2-[[(2,3,4-trimethylphenyl)methylamino]methyl]-1,3-thiazol-4-yl]acetic acid.
What is the SMILES notation for 2-[2-[[(2,3,4-trimethylphenyl)methylamino]methyl]-1,3-thiazol-4-yl]acetic acid?
The canonical SMILES for 2-[2-[[(2,3,4-trimethylphenyl)methylamino]methyl]-1,3-thiazol-4-yl]acetic acid is Cc1ccc(CNCc2nc(CC(=O)O)cs2)c(C)c1C.
What is the InChIKey of 2-[2-[[(2,3,4-trimethylphenyl)methylamino]methyl]-1,3-thiazol-4-yl]acetic acid?
The InChIKey is SPVXBXQUVCDGDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O2S/c1-10-4-5-13(12(3)11(10)2)7-17-8-15-18-14(9-21-15)6-16(19)20/h4-5,9,17H,6-8H2,1-3H3,(H,19,20).
What are the key properties of 2-[2-[[(2,3,4-trimethylphenyl)methylamino]methyl]-1,3-thiazol-4-yl]acetic acid?
2-[2-[[(2,3,4-trimethylphenyl)methylamino]methyl]-1,3-thiazol-4-yl]acetic acid has a molecular weight of 304.42 g/mol, XLogP of 2.99, 6 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-trimethylphenyl)methylamino]methyl]-1,3-thiazol-4-yl]acetic acid is sourced from PubChem (CID 167847700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).