2-(2H-chromen-3-yl)-4-methyl-1,3-thiazole-5-carboxylic acid

C14H11NO3S — CID 102537173

IUPAC2-(2H-chromen-3-yl)-4-methyl-1,3-thiazole-5-carboxylic acid
SMILESCc1nc(C2=Cc3ccccc3OC2)sc1C(=O)O
InChIInChI=1S/C14H11NO3S/c1-8-12(14(16)17)19-13(15-8)10-6-9-4-2-3-5-11(9)18-7-10/h2-6H,7H2,1H3,(H,16,17)
InChIKeyISHOJGGVAGRIAX-UHFFFAOYSA-N
MW273.31 g/mol
LogP3.08
Rot. Bonds2

About 2-(2H-chromen-3-yl)-4-methyl-1,3-thiazole-5-carboxylic acid

2-(2H-chromen-3-yl)-4-methyl-1,3-thiazole-5-carboxylic acid (PubChem CID 102537173) has the molecular formula C14H11NO3S and a molecular weight of 273.31 g/mol. Its IUPAC name is 2-(2H-chromen-3-yl)-4-methyl-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-(2H-chromen-3-yl)-4-methyl-1,3-thiazole-5-carboxylic acid
PubChem CID102537173
Molecular FormulaC14H11NO3S
Molecular Weight273.31 g/mol
Exact Mass273.05
IUPAC Name2-(2H-chromen-3-yl)-4-methyl-1,3-thiazole-5-carboxylic acid
SMILESCc1nc(C2=Cc3ccccc3OC2)sc1C(=O)O
InChIInChI=1S/C14H11NO3S/c1-8-12(14(16)17)19-13(15-8)10-6-9-4-2-3-5-11(9)18-7-10/h2-6H,7H2,1H3,(H,16,17)
InChIKeyISHOJGGVAGRIAX-UHFFFAOYSA-N
XLogP3.08
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.31
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2H-chromen-3-yl)-4-methyl-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-(2H-chromen-3-yl)-4-methyl-1,3-thiazole-5-carboxylic acid (CID 102537173) is 2-(2H-chromen-3-yl)-4-methyl-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-(2H-chromen-3-yl)-4-methyl-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-(2H-chromen-3-yl)-4-methyl-1,3-thiazole-5-carboxylic acid is Cc1nc(C2=Cc3ccccc3OC2)sc1C(=O)O.
What is the InChIKey of 2-(2H-chromen-3-yl)-4-methyl-1,3-thiazole-5-carboxylic acid?
The InChIKey is ISHOJGGVAGRIAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11NO3S/c1-8-12(14(16)17)19-13(15-8)10-6-9-4-2-3-5-11(9)18-7-10/h2-6H,7H2,1H3,(H,16,17).
What are the key properties of 2-(2H-chromen-3-yl)-4-methyl-1,3-thiazole-5-carboxylic acid?
2-(2H-chromen-3-yl)-4-methyl-1,3-thiazole-5-carboxylic acid has a molecular weight of 273.31 g/mol, XLogP of 3.08, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2H-chromen-3-yl)-4-methyl-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 102537173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).