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

C18H23N3O3S — CID 97180992

IUPAC2-[4-(4-methoxy-3-methylphenyl)-2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]acetic acid
SMILESCOc1ccc(-c2nc(N3CCN(C)CC3)sc2CC(=O)O)cc1C
InChIInChI=1S/C18H23N3O3S/c1-12-10-13(4-5-14(12)24-3)17-15(11-16(22)23)25-18(19-17)21-8-6-20(2)7-9-21/h4-5,10H,6-9,11H2,1-3H3,(H,22,23)
InChIKeyXSEOMBDPWYEJEZ-UHFFFAOYSA-N
MW361.47 g/mol
LogP2.51
Rot. Bonds5

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

2-[4-(4-methoxy-3-methylphenyl)-2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]acetic acid (PubChem CID 97180992) has the molecular formula C18H23N3O3S and a molecular weight of 361.47 g/mol. Its IUPAC name is 2-[4-(4-methoxy-3-methylphenyl)-2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(4-methoxy-3-methylphenyl)-2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]acetic acid
PubChem CID97180992
Molecular FormulaC18H23N3O3S
Molecular Weight361.47 g/mol
Exact Mass361.15
IUPAC Name2-[4-(4-methoxy-3-methylphenyl)-2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]acetic acid
SMILESCOc1ccc(-c2nc(N3CCN(C)CC3)sc2CC(=O)O)cc1C
InChIInChI=1S/C18H23N3O3S/c1-12-10-13(4-5-14(12)24-3)17-15(11-16(22)23)25-18(19-17)21-8-6-20(2)7-9-21/h4-5,10H,6-9,11H2,1-3H3,(H,22,23)
InChIKeyXSEOMBDPWYEJEZ-UHFFFAOYSA-N
XLogP2.51
TPSA65.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.47
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-(3,4-dimethylphenyl)-2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]acetic acid
CID 97180935
2-[4-(3,4-diethoxyphenyl)-2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]acetic acid
CID 97181048
2-[4-(2,4-dimethylphenyl)-2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]acetic acid
CID 97180942
2-[2-(dimethylamino)-4-(4-methoxy-3-methylphenyl)-1,3-thiazol-5-yl]acetic acid
CID 97180987
2-[4-(4-methoxy-3-methylphenyl)-2-propyl-1,3-thiazol-5-yl]acetic acid
CID 82069391
2-[4-(methoxymethyl)-2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]acetic acid
CID 82441915
2-[4-(4-methoxy-3-methylphenyl)-2-methyl-1H-imidazol-5-yl]acetic acid
CID 82301560
4-methoxy-2-(4-methylpiperazin-1-yl)-1,3-benzothiazole-7-carboxylic acid
CID 18357003
2-[2-pyrrolidin-1-yl-4-(2,4,6-trimethylphenyl)-1,3-thiazol-5-yl]acetic acid
CID 97180955
4-methoxy-7-methyl-2-(4-methylpiperazin-1-yl)-1,3-benzothiazole
CID 42476071
2-[4-(4-methoxy-3-methylphenyl)-2-methyl-1,3-oxazol-5-yl]acetic acid
CID 82132981
2-[4-(3,4-dimethoxyphenyl)-2-(dimethylamino)-1,3-thiazol-5-yl]acetic acid
CID 97181011

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-methoxy-3-methylphenyl)-2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]acetic acid?
The IUPAC name of 2-[4-(4-methoxy-3-methylphenyl)-2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]acetic acid (CID 97180992) is 2-[4-(4-methoxy-3-methylphenyl)-2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]acetic acid.
What is the SMILES notation for 2-[4-(4-methoxy-3-methylphenyl)-2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]acetic acid?
The canonical SMILES for 2-[4-(4-methoxy-3-methylphenyl)-2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]acetic acid is COc1ccc(-c2nc(N3CCN(C)CC3)sc2CC(=O)O)cc1C.
What is the InChIKey of 2-[4-(4-methoxy-3-methylphenyl)-2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]acetic acid?
The InChIKey is XSEOMBDPWYEJEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O3S/c1-12-10-13(4-5-14(12)24-3)17-15(11-16(22)23)25-18(19-17)21-8-6-20(2)7-9-21/h4-5,10H,6-9,11H2,1-3H3,(H,22,23).
What are the key properties of 2-[4-(4-methoxy-3-methylphenyl)-2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]acetic acid?
2-[4-(4-methoxy-3-methylphenyl)-2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]acetic acid has a molecular weight of 361.47 g/mol, XLogP of 2.51, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-methoxy-3-methylphenyl)-2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]acetic acid is sourced from PubChem (CID 97180992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).