2-[4-(3,4-dimethylphenyl)-2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]acetic acid

C18H23N3O2S — CID 97180935

IUPAC2-[4-(3,4-dimethylphenyl)-2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]acetic acid
SMILESCc1ccc(-c2nc(N3CCN(C)CC3)sc2CC(=O)O)cc1C
InChIInChI=1S/C18H23N3O2S/c1-12-4-5-14(10-13(12)2)17-15(11-16(22)23)24-18(19-17)21-8-6-20(3)7-9-21/h4-5,10H,6-9,11H2,1-3H3,(H,22,23)
InChIKeyBYCYSYMVEYDGGB-UHFFFAOYSA-N
MW345.47 g/mol
LogP2.81
Rot. Bonds4

About 2-[4-(3,4-dimethylphenyl)-2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]acetic acid

2-[4-(3,4-dimethylphenyl)-2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]acetic acid (PubChem CID 97180935) has the molecular formula C18H23N3O2S and a molecular weight of 345.47 g/mol. Its IUPAC name is 2-[4-(3,4-dimethylphenyl)-2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(3,4-dimethylphenyl)-2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]acetic acid
PubChem CID97180935
Molecular FormulaC18H23N3O2S
Molecular Weight345.47 g/mol
Exact Mass345.15
IUPAC Name2-[4-(3,4-dimethylphenyl)-2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]acetic acid
SMILESCc1ccc(-c2nc(N3CCN(C)CC3)sc2CC(=O)O)cc1C
InChIInChI=1S/C18H23N3O2S/c1-12-4-5-14(10-13(12)2)17-15(11-16(22)23)24-18(19-17)21-8-6-20(3)7-9-21/h4-5,10H,6-9,11H2,1-3H3,(H,22,23)
InChIKeyBYCYSYMVEYDGGB-UHFFFAOYSA-N
XLogP2.81
TPSA56.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.47
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(3,4-dimethylphenyl)-2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]acetic acid?
The IUPAC name of 2-[4-(3,4-dimethylphenyl)-2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]acetic acid (CID 97180935) is 2-[4-(3,4-dimethylphenyl)-2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]acetic acid.
What is the SMILES notation for 2-[4-(3,4-dimethylphenyl)-2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]acetic acid?
The canonical SMILES for 2-[4-(3,4-dimethylphenyl)-2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]acetic acid is Cc1ccc(-c2nc(N3CCN(C)CC3)sc2CC(=O)O)cc1C.
What is the InChIKey of 2-[4-(3,4-dimethylphenyl)-2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]acetic acid?
The InChIKey is BYCYSYMVEYDGGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O2S/c1-12-4-5-14(10-13(12)2)17-15(11-16(22)23)24-18(19-17)21-8-6-20(3)7-9-21/h4-5,10H,6-9,11H2,1-3H3,(H,22,23).
What are the key properties of 2-[4-(3,4-dimethylphenyl)-2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]acetic acid?
2-[4-(3,4-dimethylphenyl)-2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]acetic acid has a molecular weight of 345.47 g/mol, XLogP of 2.81, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3,4-dimethylphenyl)-2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]acetic acid is sourced from PubChem (CID 97180935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).