2-(1,3-benzodioxol-5-yl)-4-(methoxymethyl)-1,3-thiazole-5-carboxylic acid

C13H11NO5S — CID 114360789

IUPAC2-(1,3-benzodioxol-5-yl)-4-(methoxymethyl)-1,3-thiazole-5-carboxylic acid
SMILESCOCc1nc(-c2ccc3c(c2)OCO3)sc1C(=O)O
InChIInChI=1S/C13H11NO5S/c1-17-5-8-11(13(15)16)20-12(14-8)7-2-3-9-10(4-7)19-6-18-9/h2-4H,5-6H2,1H3,(H,15,16)
InChIKeyHUWLEEMQDJSIQP-UHFFFAOYSA-N
MW293.30 g/mol
LogP2.38
Rot. Bonds4

About 2-(1,3-benzodioxol-5-yl)-4-(methoxymethyl)-1,3-thiazole-5-carboxylic acid

2-(1,3-benzodioxol-5-yl)-4-(methoxymethyl)-1,3-thiazole-5-carboxylic acid (PubChem CID 114360789) has the molecular formula C13H11NO5S and a molecular weight of 293.30 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-4-(methoxymethyl)-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-4-(methoxymethyl)-1,3-thiazole-5-carboxylic acid
PubChem CID114360789
Molecular FormulaC13H11NO5S
Molecular Weight293.30 g/mol
Exact Mass293.04
IUPAC Name2-(1,3-benzodioxol-5-yl)-4-(methoxymethyl)-1,3-thiazole-5-carboxylic acid
SMILESCOCc1nc(-c2ccc3c(c2)OCO3)sc1C(=O)O
InChIInChI=1S/C13H11NO5S/c1-17-5-8-11(13(15)16)20-12(14-8)7-2-3-9-10(4-7)19-6-18-9/h2-4H,5-6H2,1H3,(H,15,16)
InChIKeyHUWLEEMQDJSIQP-UHFFFAOYSA-N
XLogP2.38
TPSA77.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.30
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(4-aminophenyl)-4-(methoxymethyl)-1,3-thiazole-5-carboxylic acid
CID 114358831
2-(4-bromophenyl)-4-(methoxymethyl)-1,3-thiazole-5-carboxylic acid
CID 114359955
4-(methoxymethyl)-2-pyridin-4-yl-1,3-thiazole-5-carboxylic acid
CID 82227122
4-(methoxymethyl)-2-[2-(methoxymethyl)phenyl]-1,3-thiazole-5-carboxylic acid
CID 114360750
5-amino-2-(1,3-benzodioxol-5-yl)-1,3-thiazole-4-carboxylic acid
CID 103199844
2-(3-bromofuran-2-yl)-4-(methoxymethyl)-1,3-thiazole-5-carboxylic acid
CID 106886087
4-(methoxymethyl)-2-(1,3-thiazol-4-yl)-1,3-thiazole-5-carboxylic acid
CID 114359943
2-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]acetic acid
CID 43327447
2-(4-methylphenyl)-4-(phenoxymethyl)-1,3-thiazole-5-carboxylic acid
CID 82227035
2-(1,3-benzodioxol-5-ylmethylamino)-4-(methoxymethyl)pyrimidine-5-carboxylic acid
CID 91905879
2-(3-chloro-4-methylphenyl)-4-propyl-1,3-thiazole-5-carboxylic acid
CID 106817947
4-[(4-methylphenoxy)methyl]-2-phenyl-1,3-thiazole-5-carboxylic acid
CID 82226795

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-4-(methoxymethyl)-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-4-(methoxymethyl)-1,3-thiazole-5-carboxylic acid (CID 114360789) is 2-(1,3-benzodioxol-5-yl)-4-(methoxymethyl)-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-4-(methoxymethyl)-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-4-(methoxymethyl)-1,3-thiazole-5-carboxylic acid is COCc1nc(-c2ccc3c(c2)OCO3)sc1C(=O)O.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-4-(methoxymethyl)-1,3-thiazole-5-carboxylic acid?
The InChIKey is HUWLEEMQDJSIQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11NO5S/c1-17-5-8-11(13(15)16)20-12(14-8)7-2-3-9-10(4-7)19-6-18-9/h2-4H,5-6H2,1H3,(H,15,16).
What are the key properties of 2-(1,3-benzodioxol-5-yl)-4-(methoxymethyl)-1,3-thiazole-5-carboxylic acid?
2-(1,3-benzodioxol-5-yl)-4-(methoxymethyl)-1,3-thiazole-5-carboxylic acid has a molecular weight of 293.30 g/mol, XLogP of 2.38, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yl)-4-(methoxymethyl)-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 114360789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).