4-[[2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]acetyl]amino]thiane-4-carboxylic acid

C19H22N2O5S2 — CID 134601474

IUPAC4-[[2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]acetyl]amino]thiane-4-carboxylic acid
SMILESCOc1ccc(-c2nc(CC(=O)NC3(C(=O)O)CCSCC3)cs2)cc1OC
InChIInChI=1S/C19H22N2O5S2/c1-25-14-4-3-12(9-15(14)26-2)17-20-13(11-28-17)10-16(22)21-19(18(23)24)5-7-27-8-6-19/h3-4,9,11H,5-8,10H2,1-2H3,(H,21,22)(H,23,24)
InChIKeyVHGMXUZZGHZCKN-UHFFFAOYSA-N
MW422.53 g/mol
LogP2.84
Rot. Bonds7

About 4-[[2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]acetyl]amino]thiane-4-carboxylic acid

4-[[2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]acetyl]amino]thiane-4-carboxylic acid (PubChem CID 134601474) has the molecular formula C19H22N2O5S2 and a molecular weight of 422.53 g/mol. Its IUPAC name is 4-[[2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]acetyl]amino]thiane-4-carboxylic acid.

Molecular Properties

Compound Name4-[[2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]acetyl]amino]thiane-4-carboxylic acid
PubChem CID134601474
Molecular FormulaC19H22N2O5S2
Molecular Weight422.53 g/mol
Exact Mass422.10
IUPAC Name4-[[2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]acetyl]amino]thiane-4-carboxylic acid
SMILESCOc1ccc(-c2nc(CC(=O)NC3(C(=O)O)CCSCC3)cs2)cc1OC
InChIInChI=1S/C19H22N2O5S2/c1-25-14-4-3-12(9-15(14)26-2)17-20-13(11-28-17)10-16(22)21-19(18(23)24)5-7-27-8-6-19/h3-4,9,11H,5-8,10H2,1-2H3,(H,21,22)(H,23,24)
InChIKeyVHGMXUZZGHZCKN-UHFFFAOYSA-N
XLogP2.84
TPSA97.75 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.53
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-benzyl-2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]acetamide
CID 8713252
N-cyclohexyl-2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]acetamide
CID 4823194
N-(2-amino-2-ethylbutyl)-2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]acetamide;dihydrochloride
CID 119642682
2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]-N-(4-hydroxycyclohexyl)acetamide
CID 78767639
2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide
CID 8001192
2-[[2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]acetyl]amino]-2-phenylacetic acid
CID 71949707
N-(3-chloro-4-methylphenyl)-2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]acetamide
CID 7900431
N-(1,3-benzodioxol-5-yl)-2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]acetamide
CID 7944782
N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]acetamide
CID 55407689
N-[(2,3-dimethoxyphenyl)methyl]-2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]acetamide
CID 55583357
2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]-N-[(1S,2S)-2-methylcyclohexyl]acetamide
CID 40789617
2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]-N-[(2-methylphenyl)methyl]acetamide
CID 46807296

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]acetyl]amino]thiane-4-carboxylic acid?
The IUPAC name of 4-[[2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]acetyl]amino]thiane-4-carboxylic acid (CID 134601474) is 4-[[2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]acetyl]amino]thiane-4-carboxylic acid.
What is the SMILES notation for 4-[[2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]acetyl]amino]thiane-4-carboxylic acid?
The canonical SMILES for 4-[[2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]acetyl]amino]thiane-4-carboxylic acid is COc1ccc(-c2nc(CC(=O)NC3(C(=O)O)CCSCC3)cs2)cc1OC.
What is the InChIKey of 4-[[2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]acetyl]amino]thiane-4-carboxylic acid?
The InChIKey is VHGMXUZZGHZCKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O5S2/c1-25-14-4-3-12(9-15(14)26-2)17-20-13(11-28-17)10-16(22)21-19(18(23)24)5-7-27-8-6-19/h3-4,9,11H,5-8,10H2,1-2H3,(H,21,22)(H,23,24).
What are the key properties of 4-[[2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]acetyl]amino]thiane-4-carboxylic acid?
4-[[2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]acetyl]amino]thiane-4-carboxylic acid has a molecular weight of 422.53 g/mol, XLogP of 2.84, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]acetyl]amino]thiane-4-carboxylic acid is sourced from PubChem (CID 134601474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).