2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-1,3-thiazole-4-carboxylic acid

C14H13NO4S — CID 6447748

IUPAC2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-1,3-thiazole-4-carboxylic acid
SMILESCOc1ccc(/C=C/c2nc(C(=O)O)cs2)cc1OC
InChIInChI=1S/C14H13NO4S/c1-18-11-5-3-9(7-12(11)19-2)4-6-13-15-10(8-20-13)14(16)17/h3-8H,1-2H3,(H,16,17)/b6-4+
InChIKeyFCTOWXHAYWTGEX-GQCTYLIASA-N
MW291.33 g/mol
LogP3.03
Rot. Bonds5

About 2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-1,3-thiazole-4-carboxylic acid

2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 6447748) has the molecular formula C14H13NO4S and a molecular weight of 291.33 g/mol. Its IUPAC name is 2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-1,3-thiazole-4-carboxylic acid
PubChem CID6447748
Molecular FormulaC14H13NO4S
Molecular Weight291.33 g/mol
Exact Mass291.06
IUPAC Name2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-1,3-thiazole-4-carboxylic acid
SMILESCOc1ccc(/C=C/c2nc(C(=O)O)cs2)cc1OC
InChIInChI=1S/C14H13NO4S/c1-18-11-5-3-9(7-12(11)19-2)4-6-13-15-10(8-20-13)14(16)17/h3-8H,1-2H3,(H,16,17)/b6-4+
InChIKeyFCTOWXHAYWTGEX-GQCTYLIASA-N
XLogP3.03
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.33
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(3,4-dimethoxyphenyl)-1,3-thiazole-4-carboxylic Acid
CID 1473790
2-(4-Methoxyphenyl)-1,3-thiazole-4-carboxylic acid
CID 2763565
2-(2-Methoxyphenyl)-1,3-thiazole-4-carboxylic acid
CID 15623068
Ethyl 2-(3,4-dimethoxyphenyl)-1,3-thiazole-4-carboxylate
CID 2763629
[2-(3,4-Dimethoxyphenyl)-1,3-thiazol-4-yl]acetic acid
CID 2079386
2-(3-Methoxyphenyl)-1,3-thiazole-4-carboxylic acid
CID 15623065
4-Thiazoleacetic acid, 2-(2-(1,3-benzodioxol-5-yl)ethenyl)-
CID 6444954
4-Thiazolecarboxylic acid, 2-(2-(3-methoxy-4-(2-propenyloxy)phenyl)ethenyl)-
CID 6447740
Thiazole-4-carboxylic acid, 2-(3,4-(methylenedioxy)styryl)-
CID 6447741
4-Thiazolecarboxylic acid, 2-(2-(3-methoxy-4-(1-methylethoxy)phenyl)ethenyl)-
CID 6447742
4-Thiazolecarboxylic acid, 2-(2-(4-methoxy-3-(1-methylethoxy)phenyl)ethenyl)-
CID 6447743
4-Thiazolecarboxylic acid, 2-(2-(4-methoxy-3-(2-propenyloxy)phenyl)ethenyl)-
CID 6447744

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-1,3-thiazole-4-carboxylic acid (CID 6447748) is 2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-1,3-thiazole-4-carboxylic acid is COc1ccc(/C=C/c2nc(C(=O)O)cs2)cc1OC.
What is the InChIKey of 2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is FCTOWXHAYWTGEX-GQCTYLIASA-N. The full InChI is InChI=1S/C14H13NO4S/c1-18-11-5-3-9(7-12(11)19-2)4-6-13-15-10(8-20-13)14(16)17/h3-8H,1-2H3,(H,16,17)/b6-4+.
What are the key properties of 2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-1,3-thiazole-4-carboxylic acid?
2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 291.33 g/mol, XLogP of 3.03, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 6447748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).