2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-2-sulfanylacetic acid

C13H13NO4S2 — CID 21408386

IUPAC2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-2-sulfanylacetic acid
SMILESCOc1ccc(-c2csc(C(S)C(=O)O)n2)cc1OC
InChIInChI=1S/C13H13NO4S2/c1-17-9-4-3-7(5-10(9)18-2)8-6-20-12(14-8)11(19)13(15)16/h3-6,11,19H,1-2H3,(H,15,16)
InChIKeyMNRAOPOVANPWAL-UHFFFAOYSA-N
MW311.38 g/mol
LogP2.88
Rot. Bonds5

About 2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-2-sulfanylacetic acid

2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-2-sulfanylacetic acid (PubChem CID 21408386) has the molecular formula C13H13NO4S2 and a molecular weight of 311.38 g/mol. Its IUPAC name is 2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-2-sulfanylacetic acid.

Molecular Properties

Compound Name2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-2-sulfanylacetic acid
PubChem CID21408386
Molecular FormulaC13H13NO4S2
Molecular Weight311.38 g/mol
Exact Mass311.03
IUPAC Name2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-2-sulfanylacetic acid
SMILESCOc1ccc(-c2csc(C(S)C(=O)O)n2)cc1OC
InChIInChI=1S/C13H13NO4S2/c1-17-9-4-3-7(5-10(9)18-2)8-6-20-12(14-8)11(19)13(15)16/h3-6,11,19H,1-2H3,(H,15,16)
InChIKeyMNRAOPOVANPWAL-UHFFFAOYSA-N
XLogP2.88
TPSA68.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.38
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

4-(3,4-dimethoxyphenyl)-1,3-thiazole-2-carbaldehyde
CID 3454152
2-chlorobicyclo[2.2.0]hexa-1(4),2,5-triene;2-(4-phenyl-1,3-thiazol-2-yl)-2-sulfanylacetic acid
CID 21408462
N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-2-ethylbutanamide
CID 112794584
3-(3-tert-butyl-4-methylphenyl)-2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-oxopropanenitrile
CID 167948493
3-(7-bromonaphthalen-2-yl)-2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-oxopropanenitrile
CID 166369480
2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-4-(4-methylphenyl)-1,3-thiazole
CID 46339235
2-(3,4-dimethoxyphenyl)-4-phenyl-1,3-thiazole
CID 1147052
4-(3-fluoro-4-methoxyphenyl)-2-propan-2-yl-1,3-thiazole
CID 59333191
N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]prop-2-enamide
CID 43405521
(2R)-N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-2-phenoxypropanamide
CID 51859086
1-[4-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-2-yl]-N-methylethanamine
CID 4613320
6-(3,4-dimethoxyphenyl)-4-methoxypyridine-2-carboxylic acid
CID 125488706

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-2-sulfanylacetic acid?
The IUPAC name of 2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-2-sulfanylacetic acid (CID 21408386) is 2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-2-sulfanylacetic acid.
What is the SMILES notation for 2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-2-sulfanylacetic acid?
The canonical SMILES for 2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-2-sulfanylacetic acid is COc1ccc(-c2csc(C(S)C(=O)O)n2)cc1OC.
What is the InChIKey of 2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-2-sulfanylacetic acid?
The InChIKey is MNRAOPOVANPWAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO4S2/c1-17-9-4-3-7(5-10(9)18-2)8-6-20-12(14-8)11(19)13(15)16/h3-6,11,19H,1-2H3,(H,15,16).
What are the key properties of 2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-2-sulfanylacetic acid?
2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-2-sulfanylacetic acid has a molecular weight of 311.38 g/mol, XLogP of 2.88, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-2-sulfanylacetic acid is sourced from PubChem (CID 21408386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).