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

C10H8BrNO3S2 — CID 114360066

IUPAC2-(4-bromothiophen-2-yl)-4-(methoxymethyl)-1,3-thiazole-5-carboxylic acid
SMILESCOCc1nc(-c2cc(Br)cs2)sc1C(=O)O
InChIInChI=1S/C10H8BrNO3S2/c1-15-3-6-8(10(13)14)17-9(12-6)7-2-5(11)4-16-7/h2,4H,3H2,1H3,(H,13,14)
InChIKeyYOCJQQGMVRHJEV-UHFFFAOYSA-N
MW334.22 g/mol
LogP3.48
Rot. Bonds4

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

2-(4-bromothiophen-2-yl)-4-(methoxymethyl)-1,3-thiazole-5-carboxylic acid (PubChem CID 114360066) has the molecular formula C10H8BrNO3S2 and a molecular weight of 334.22 g/mol. Its IUPAC name is 2-(4-bromothiophen-2-yl)-4-(methoxymethyl)-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-(4-bromothiophen-2-yl)-4-(methoxymethyl)-1,3-thiazole-5-carboxylic acid
PubChem CID114360066
Molecular FormulaC10H8BrNO3S2
Molecular Weight334.22 g/mol
Exact Mass332.91
IUPAC Name2-(4-bromothiophen-2-yl)-4-(methoxymethyl)-1,3-thiazole-5-carboxylic acid
SMILESCOCc1nc(-c2cc(Br)cs2)sc1C(=O)O
InChIInChI=1S/C10H8BrNO3S2/c1-15-3-6-8(10(13)14)17-9(12-6)7-2-5(11)4-16-7/h2,4H,3H2,1H3,(H,13,14)
InChIKeyYOCJQQGMVRHJEV-UHFFFAOYSA-N
XLogP3.48
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.22
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromothiophen-2-yl)-4-(methoxymethyl)-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-(4-bromothiophen-2-yl)-4-(methoxymethyl)-1,3-thiazole-5-carboxylic acid (CID 114360066) is 2-(4-bromothiophen-2-yl)-4-(methoxymethyl)-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-(4-bromothiophen-2-yl)-4-(methoxymethyl)-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-(4-bromothiophen-2-yl)-4-(methoxymethyl)-1,3-thiazole-5-carboxylic acid is COCc1nc(-c2cc(Br)cs2)sc1C(=O)O.
What is the InChIKey of 2-(4-bromothiophen-2-yl)-4-(methoxymethyl)-1,3-thiazole-5-carboxylic acid?
The InChIKey is YOCJQQGMVRHJEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrNO3S2/c1-15-3-6-8(10(13)14)17-9(12-6)7-2-5(11)4-16-7/h2,4H,3H2,1H3,(H,13,14).
What are the key properties of 2-(4-bromothiophen-2-yl)-4-(methoxymethyl)-1,3-thiazole-5-carboxylic acid?
2-(4-bromothiophen-2-yl)-4-(methoxymethyl)-1,3-thiazole-5-carboxylic acid has a molecular weight of 334.22 g/mol, XLogP of 3.48, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromothiophen-2-yl)-4-(methoxymethyl)-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 114360066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).