2-[4-(3,4-dimethoxyphenyl)-2-(dimethylamino)-1,3-thiazol-5-yl]acetic acid

C15H18N2O4S — CID 97181011

IUPAC2-[4-(3,4-dimethoxyphenyl)-2-(dimethylamino)-1,3-thiazol-5-yl]acetic acid
SMILESCOc1ccc(-c2nc(N(C)C)sc2CC(=O)O)cc1OC
InChIInChI=1S/C15H18N2O4S/c1-17(2)15-16-14(12(22-15)8-13(18)19)9-5-6-10(20-3)11(7-9)21-4/h5-7H,8H2,1-4H3,(H,18,19)
InChIKeyCYXBQMHJEITEQR-UHFFFAOYSA-N
MW322.39 g/mol
LogP2.52
Rot. Bonds6

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

2-[4-(3,4-dimethoxyphenyl)-2-(dimethylamino)-1,3-thiazol-5-yl]acetic acid (PubChem CID 97181011) has the molecular formula C15H18N2O4S and a molecular weight of 322.39 g/mol. Its IUPAC name is 2-[4-(3,4-dimethoxyphenyl)-2-(dimethylamino)-1,3-thiazol-5-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(3,4-dimethoxyphenyl)-2-(dimethylamino)-1,3-thiazol-5-yl]acetic acid
PubChem CID97181011
Molecular FormulaC15H18N2O4S
Molecular Weight322.39 g/mol
Exact Mass322.10
IUPAC Name2-[4-(3,4-dimethoxyphenyl)-2-(dimethylamino)-1,3-thiazol-5-yl]acetic acid
SMILESCOc1ccc(-c2nc(N(C)C)sc2CC(=O)O)cc1OC
InChIInChI=1S/C15H18N2O4S/c1-17(2)15-16-14(12(22-15)8-13(18)19)9-5-6-10(20-3)11(7-9)21-4/h5-7H,8H2,1-4H3,(H,18,19)
InChIKeyCYXBQMHJEITEQR-UHFFFAOYSA-N
XLogP2.52
TPSA71.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.39
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[2-(dimethylamino)-4-(4-methoxy-3-methylphenyl)-1,3-thiazol-5-yl]acetic acid
CID 97180987
2-[2-(3,5-dichloroanilino)-4-(3,4-dimethoxyphenyl)-1,3-thiazol-5-yl]acetic acid
CID 56695440
2-[4-(4-bromophenyl)-2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-1,3-thiazol-5-yl]acetic acid
CID 6450677
2-[4-(4-methoxy-3-methylphenyl)-2-propyl-1,3-thiazol-5-yl]acetic acid
CID 82069391
[2-amino-4-(3,4-dimethoxyphenyl)-1,3-thiazol-5-yl]methanol
CID 82133850
2-[4-(3-fluorophenyl)-2-(4-methoxy-N-(4-methoxyphenyl)anilino)-1,3-thiazol-5-yl]acetic acid
CID 16660291
2-[4-(4-methoxy-3-methylphenyl)-2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]acetic acid
CID 97180992
2-[4-(4-methylphenyl)-2-(N-phenylanilino)-1,3-thiazol-5-yl]acetic acid
CID 71188401
2-[4-(2-methoxy-5-methylphenyl)-2-methyl-1,3-thiazol-5-yl]acetic acid
CID 39376254
2-[2-(2-methoxyphenyl)-4-phenyl-1,3-thiazol-5-yl]acetic acid
CID 154186079
2-[5-(3,4-dimethoxyphenyl)-1H-pyrazol-4-yl]acetic acid
CID 82302588
[2-bromo-4-(3-bromo-4-methoxyphenyl)-1,3-thiazol-5-yl]methanol
CID 131867498

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3,4-dimethoxyphenyl)-2-(dimethylamino)-1,3-thiazol-5-yl]acetic acid?
The IUPAC name of 2-[4-(3,4-dimethoxyphenyl)-2-(dimethylamino)-1,3-thiazol-5-yl]acetic acid (CID 97181011) is 2-[4-(3,4-dimethoxyphenyl)-2-(dimethylamino)-1,3-thiazol-5-yl]acetic acid.
What is the SMILES notation for 2-[4-(3,4-dimethoxyphenyl)-2-(dimethylamino)-1,3-thiazol-5-yl]acetic acid?
The canonical SMILES for 2-[4-(3,4-dimethoxyphenyl)-2-(dimethylamino)-1,3-thiazol-5-yl]acetic acid is COc1ccc(-c2nc(N(C)C)sc2CC(=O)O)cc1OC.
What is the InChIKey of 2-[4-(3,4-dimethoxyphenyl)-2-(dimethylamino)-1,3-thiazol-5-yl]acetic acid?
The InChIKey is CYXBQMHJEITEQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O4S/c1-17(2)15-16-14(12(22-15)8-13(18)19)9-5-6-10(20-3)11(7-9)21-4/h5-7H,8H2,1-4H3,(H,18,19).
What are the key properties of 2-[4-(3,4-dimethoxyphenyl)-2-(dimethylamino)-1,3-thiazol-5-yl]acetic acid?
2-[4-(3,4-dimethoxyphenyl)-2-(dimethylamino)-1,3-thiazol-5-yl]acetic acid has a molecular weight of 322.39 g/mol, XLogP of 2.52, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3,4-dimethoxyphenyl)-2-(dimethylamino)-1,3-thiazol-5-yl]acetic acid is sourced from PubChem (CID 97181011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).