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

C14H15NO4S — CID 82369380

IUPAC2-[2-[(3,4-dimethoxyphenyl)methyl]-1,3-thiazol-5-yl]acetic acid
SMILESCOc1ccc(Cc2ncc(CC(=O)O)s2)cc1OC
InChIInChI=1S/C14H15NO4S/c1-18-11-4-3-9(5-12(11)19-2)6-13-15-8-10(20-13)7-14(16)17/h3-5,8H,6-7H2,1-2H3,(H,16,17)
InChIKeyIGTIHPQONGKQKO-UHFFFAOYSA-N
MW293.34 g/mol
LogP2.38
Rot. Bonds6

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

2-[2-[(3,4-dimethoxyphenyl)methyl]-1,3-thiazol-5-yl]acetic acid (PubChem CID 82369380) has the molecular formula C14H15NO4S and a molecular weight of 293.34 g/mol. Its IUPAC name is 2-[2-[(3,4-dimethoxyphenyl)methyl]-1,3-thiazol-5-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[(3,4-dimethoxyphenyl)methyl]-1,3-thiazol-5-yl]acetic acid
PubChem CID82369380
Molecular FormulaC14H15NO4S
Molecular Weight293.34 g/mol
Exact Mass293.07
IUPAC Name2-[2-[(3,4-dimethoxyphenyl)methyl]-1,3-thiazol-5-yl]acetic acid
SMILESCOc1ccc(Cc2ncc(CC(=O)O)s2)cc1OC
InChIInChI=1S/C14H15NO4S/c1-18-11-4-3-9(5-12(11)19-2)6-13-15-8-10(20-13)7-14(16)17/h3-5,8H,6-7H2,1-2H3,(H,16,17)
InChIKeyIGTIHPQONGKQKO-UHFFFAOYSA-N
XLogP2.38
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.34
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-[(3,4-dimethoxyphenyl)methyl]-4,5-dimethoxyphenyl]acetic acid
CID 1209089
N-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-3,4-dimethoxybenzamide
CID 1086871
2-(3-ethoxy-4-methoxyphenyl)acetic acid
CID 7144569
2-[(3,4-dimethoxyphenyl)methyl]-6H-[1,3]thiazolo[5,4-d]pyrimidin-7-one
CID 132588427
2-[(3-ethyl-4-methoxyphenyl)methyl]-1,3-thiazole-5-carbaldehyde
CID 95467468
N-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]oxane-4-carboxamide
CID 155503297
2-[2-[2-(3-ethylphenoxy)ethyl]-1,3-thiazol-5-yl]acetic acid
CID 82423868
2-[6-[4-(2-amino-2-oxoethyl)-2-methoxyphenoxy]-3-pyridinyl]acetic acid
CID 139479710
4-ethyl-2-[(3-ethyl-4-methoxyphenyl)methyl]-1,3-thiazole-5-carboxylic acid
CID 82154201
N-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-pyridin-3-ylacetamide
CID 45489482
5-tert-butyl-2-[[2-[(3,4-dimethoxyphenyl)methyl]-1,3-thiazol-5-yl]sulfanylmethyl]-1,3-oxazole
CID 59913255
2-[(3-chloro-4-methoxyphenyl)methyl]-1,3-thiazole-5-carbaldehyde
CID 82304936

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(3,4-dimethoxyphenyl)methyl]-1,3-thiazol-5-yl]acetic acid?
The IUPAC name of 2-[2-[(3,4-dimethoxyphenyl)methyl]-1,3-thiazol-5-yl]acetic acid (CID 82369380) is 2-[2-[(3,4-dimethoxyphenyl)methyl]-1,3-thiazol-5-yl]acetic acid.
What is the SMILES notation for 2-[2-[(3,4-dimethoxyphenyl)methyl]-1,3-thiazol-5-yl]acetic acid?
The canonical SMILES for 2-[2-[(3,4-dimethoxyphenyl)methyl]-1,3-thiazol-5-yl]acetic acid is COc1ccc(Cc2ncc(CC(=O)O)s2)cc1OC.
What is the InChIKey of 2-[2-[(3,4-dimethoxyphenyl)methyl]-1,3-thiazol-5-yl]acetic acid?
The InChIKey is IGTIHPQONGKQKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO4S/c1-18-11-4-3-9(5-12(11)19-2)6-13-15-8-10(20-13)7-14(16)17/h3-5,8H,6-7H2,1-2H3,(H,16,17).
What are the key properties of 2-[2-[(3,4-dimethoxyphenyl)methyl]-1,3-thiazol-5-yl]acetic acid?
2-[2-[(3,4-dimethoxyphenyl)methyl]-1,3-thiazol-5-yl]acetic acid has a molecular weight of 293.34 g/mol, XLogP of 2.38, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(3,4-dimethoxyphenyl)methyl]-1,3-thiazol-5-yl]acetic acid is sourced from PubChem (CID 82369380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).