4-[(2-methyl-1,3-thiazol-5-yl)methyl]-2,3-dihydrochromene-4-carboxylic acid

C15H15NO3S — CID 65408707

IUPAC4-[(2-methyl-1,3-thiazol-5-yl)methyl]-2,3-dihydrochromene-4-carboxylic acid
SMILESCc1ncc(CC2(C(=O)O)CCOc3ccccc32)s1
InChIInChI=1S/C15H15NO3S/c1-10-16-9-11(20-10)8-15(14(17)18)6-7-19-13-5-3-2-4-12(13)15/h2-5,9H,6-8H2,1H3,(H,17,18)
InChIKeyADHHGNLMRQGRBA-UHFFFAOYSA-N
MW289.36 g/mol
LogP2.80
Rot. Bonds3

About 4-[(2-methyl-1,3-thiazol-5-yl)methyl]-2,3-dihydrochromene-4-carboxylic acid

4-[(2-methyl-1,3-thiazol-5-yl)methyl]-2,3-dihydrochromene-4-carboxylic acid (PubChem CID 65408707) has the molecular formula C15H15NO3S and a molecular weight of 289.36 g/mol. Its IUPAC name is 4-[(2-methyl-1,3-thiazol-5-yl)methyl]-2,3-dihydrochromene-4-carboxylic acid.

Molecular Properties

Compound Name4-[(2-methyl-1,3-thiazol-5-yl)methyl]-2,3-dihydrochromene-4-carboxylic acid
PubChem CID65408707
Molecular FormulaC15H15NO3S
Molecular Weight289.36 g/mol
Exact Mass289.08
IUPAC Name4-[(2-methyl-1,3-thiazol-5-yl)methyl]-2,3-dihydrochromene-4-carboxylic acid
SMILESCc1ncc(CC2(C(=O)O)CCOc3ccccc32)s1
InChIInChI=1S/C15H15NO3S/c1-10-16-9-11(20-10)8-15(14(17)18)6-7-19-13-5-3-2-4-12(13)15/h2-5,9H,6-8H2,1H3,(H,17,18)
InChIKeyADHHGNLMRQGRBA-UHFFFAOYSA-N
XLogP2.80
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.36
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-methyl-1,3-thiazol-5-yl)methyl]-2,3-dihydrochromene-4-carboxylic acid?
The IUPAC name of 4-[(2-methyl-1,3-thiazol-5-yl)methyl]-2,3-dihydrochromene-4-carboxylic acid (CID 65408707) is 4-[(2-methyl-1,3-thiazol-5-yl)methyl]-2,3-dihydrochromene-4-carboxylic acid.
What is the SMILES notation for 4-[(2-methyl-1,3-thiazol-5-yl)methyl]-2,3-dihydrochromene-4-carboxylic acid?
The canonical SMILES for 4-[(2-methyl-1,3-thiazol-5-yl)methyl]-2,3-dihydrochromene-4-carboxylic acid is Cc1ncc(CC2(C(=O)O)CCOc3ccccc32)s1.
What is the InChIKey of 4-[(2-methyl-1,3-thiazol-5-yl)methyl]-2,3-dihydrochromene-4-carboxylic acid?
The InChIKey is ADHHGNLMRQGRBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO3S/c1-10-16-9-11(20-10)8-15(14(17)18)6-7-19-13-5-3-2-4-12(13)15/h2-5,9H,6-8H2,1H3,(H,17,18).
What are the key properties of 4-[(2-methyl-1,3-thiazol-5-yl)methyl]-2,3-dihydrochromene-4-carboxylic acid?
4-[(2-methyl-1,3-thiazol-5-yl)methyl]-2,3-dihydrochromene-4-carboxylic acid has a molecular weight of 289.36 g/mol, XLogP of 2.80, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-methyl-1,3-thiazol-5-yl)methyl]-2,3-dihydrochromene-4-carboxylic acid is sourced from PubChem (CID 65408707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).