2-(7-bromo-1,3-benzodioxol-5-yl)-4-propan-2-yl-1,3-thiazole-5-carboxylic acid

C14H12BrNO4S — CID 114360710

IUPAC2-(7-bromo-1,3-benzodioxol-5-yl)-4-propan-2-yl-1,3-thiazole-5-carboxylic acid
SMILESCC(C)c1nc(-c2cc(Br)c3c(c2)OCO3)sc1C(=O)O
InChIInChI=1S/C14H12BrNO4S/c1-6(2)10-12(14(17)18)21-13(16-10)7-3-8(15)11-9(4-7)19-5-20-11/h3-4,6H,5H2,1-2H3,(H,17,18)
InChIKeyUDCYDHOHRHSWHH-UHFFFAOYSA-N
MW370.22 g/mol
LogP4.12
Rot. Bonds3

About 2-(7-bromo-1,3-benzodioxol-5-yl)-4-propan-2-yl-1,3-thiazole-5-carboxylic acid

2-(7-bromo-1,3-benzodioxol-5-yl)-4-propan-2-yl-1,3-thiazole-5-carboxylic acid (PubChem CID 114360710) has the molecular formula C14H12BrNO4S and a molecular weight of 370.22 g/mol. Its IUPAC name is 2-(7-bromo-1,3-benzodioxol-5-yl)-4-propan-2-yl-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-(7-bromo-1,3-benzodioxol-5-yl)-4-propan-2-yl-1,3-thiazole-5-carboxylic acid
PubChem CID114360710
Molecular FormulaC14H12BrNO4S
Molecular Weight370.22 g/mol
Exact Mass368.97
IUPAC Name2-(7-bromo-1,3-benzodioxol-5-yl)-4-propan-2-yl-1,3-thiazole-5-carboxylic acid
SMILESCC(C)c1nc(-c2cc(Br)c3c(c2)OCO3)sc1C(=O)O
InChIInChI=1S/C14H12BrNO4S/c1-6(2)10-12(14(17)18)21-13(16-10)7-3-8(15)11-9(4-7)19-5-20-11/h3-4,6H,5H2,1-2H3,(H,17,18)
InChIKeyUDCYDHOHRHSWHH-UHFFFAOYSA-N
XLogP4.12
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.22
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-(7-bromo-1,3-benzodioxol-5-yl)-4-propan-2-yl-1,3-thiazole-5-carboxylic acid with MolForge

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Related Compounds

1-[2-(7-bromo-1,3-benzodioxol-5-yl)-4-methyl-1,3-thiazol-5-yl]ethanamine
CID 61283062
2-[2-(7-bromo-1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]acetic acid
CID 43326631
ethyl 2-(7-bromo-1,3-benzodioxol-5-yl)-5-methyl-1,3-thiazole-4-carboxylate
CID 116526109
5-bromo-2-(7-bromo-1,3-benzodioxol-5-yl)-4-chloro-6-propan-2-ylpyrimidine
CID 66311682
2-(4-bromothiophen-2-yl)-4-propan-2-yl-1,3-thiazole-5-carboxylic acid
CID 114359852
2-(3-fluoro-4-methoxyphenyl)-4-propan-2-yl-1,3-thiazole-5-carboxylic acid
CID 98032866
2-(7-bromo-1,3-benzodioxol-5-yl)-6,7-dihydro-5H-1,3-benzothiazol-4-one
CID 64975727
7-bromo-1,3-benzodioxole-5-carboxylic acid
CID 4739141
2-(7-bromo-1,3-benzodioxol-5-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine
CID 62080430
5-(7-bromo-1,3-benzodioxol-5-yl)-2-methyl-3-propan-2-ylimidazol-4-amine
CID 62224666
1-[2-(7-bromo-1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]-N-ethylethanamine
CID 64544710
2-(1,3-benzodioxol-5-yl)-4-(methoxymethyl)-1,3-thiazole-5-carboxylic acid
CID 114360789

Frequently Asked Questions

What is the IUPAC name of 2-(7-bromo-1,3-benzodioxol-5-yl)-4-propan-2-yl-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-(7-bromo-1,3-benzodioxol-5-yl)-4-propan-2-yl-1,3-thiazole-5-carboxylic acid (CID 114360710) is 2-(7-bromo-1,3-benzodioxol-5-yl)-4-propan-2-yl-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-(7-bromo-1,3-benzodioxol-5-yl)-4-propan-2-yl-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-(7-bromo-1,3-benzodioxol-5-yl)-4-propan-2-yl-1,3-thiazole-5-carboxylic acid is CC(C)c1nc(-c2cc(Br)c3c(c2)OCO3)sc1C(=O)O.
What is the InChIKey of 2-(7-bromo-1,3-benzodioxol-5-yl)-4-propan-2-yl-1,3-thiazole-5-carboxylic acid?
The InChIKey is UDCYDHOHRHSWHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrNO4S/c1-6(2)10-12(14(17)18)21-13(16-10)7-3-8(15)11-9(4-7)19-5-20-11/h3-4,6H,5H2,1-2H3,(H,17,18).
What are the key properties of 2-(7-bromo-1,3-benzodioxol-5-yl)-4-propan-2-yl-1,3-thiazole-5-carboxylic acid?
2-(7-bromo-1,3-benzodioxol-5-yl)-4-propan-2-yl-1,3-thiazole-5-carboxylic acid has a molecular weight of 370.22 g/mol, XLogP of 4.12, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-bromo-1,3-benzodioxol-5-yl)-4-propan-2-yl-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 114360710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).