2-[7-(azetidin-1-yl)-2-oxochromen-3-yl]-4-methyl-1,3-thiazole-5-carboxylic acid

C17H14N2O4S — CID 162687736

IUPAC2-[7-(azetidin-1-yl)-2-oxochromen-3-yl]-4-methyl-1,3-thiazole-5-carboxylic acid
SMILESCc1nc(-c2cc3ccc(N4CCC4)cc3oc2=O)sc1C(=O)O
InChIInChI=1S/C17H14N2O4S/c1-9-14(16(20)21)24-15(18-9)12-7-10-3-4-11(19-5-2-6-19)8-13(10)23-17(12)22/h3-4,7-8H,2,5-6H2,1H3,(H,20,21)
InChIKeyWHTIRPYWNUHRCJ-UHFFFAOYSA-N
MW342.38 g/mol
LogP3.13
Rot. Bonds3

About 2-[7-(azetidin-1-yl)-2-oxochromen-3-yl]-4-methyl-1,3-thiazole-5-carboxylic acid

2-[7-(azetidin-1-yl)-2-oxochromen-3-yl]-4-methyl-1,3-thiazole-5-carboxylic acid (PubChem CID 162687736) has the molecular formula C17H14N2O4S and a molecular weight of 342.38 g/mol. Its IUPAC name is 2-[7-(azetidin-1-yl)-2-oxochromen-3-yl]-4-methyl-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[7-(azetidin-1-yl)-2-oxochromen-3-yl]-4-methyl-1,3-thiazole-5-carboxylic acid
PubChem CID162687736
Molecular FormulaC17H14N2O4S
Molecular Weight342.38 g/mol
Exact Mass342.07
IUPAC Name2-[7-(azetidin-1-yl)-2-oxochromen-3-yl]-4-methyl-1,3-thiazole-5-carboxylic acid
SMILESCc1nc(-c2cc3ccc(N4CCC4)cc3oc2=O)sc1C(=O)O
InChIInChI=1S/C17H14N2O4S/c1-9-14(16(20)21)24-15(18-9)12-7-10-3-4-11(19-5-2-6-19)8-13(10)23-17(12)22/h3-4,7-8H,2,5-6H2,1H3,(H,20,21)
InChIKeyWHTIRPYWNUHRCJ-UHFFFAOYSA-N
XLogP3.13
TPSA83.64 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.38
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[7-(azetidin-1-yl)-2-oxochromen-3-yl]-4-methyl-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-[7-(azetidin-1-yl)-2-oxochromen-3-yl]-4-methyl-1,3-thiazole-5-carboxylic acid (CID 162687736) is 2-[7-(azetidin-1-yl)-2-oxochromen-3-yl]-4-methyl-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-[7-(azetidin-1-yl)-2-oxochromen-3-yl]-4-methyl-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-[7-(azetidin-1-yl)-2-oxochromen-3-yl]-4-methyl-1,3-thiazole-5-carboxylic acid is Cc1nc(-c2cc3ccc(N4CCC4)cc3oc2=O)sc1C(=O)O.
What is the InChIKey of 2-[7-(azetidin-1-yl)-2-oxochromen-3-yl]-4-methyl-1,3-thiazole-5-carboxylic acid?
The InChIKey is WHTIRPYWNUHRCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O4S/c1-9-14(16(20)21)24-15(18-9)12-7-10-3-4-11(19-5-2-6-19)8-13(10)23-17(12)22/h3-4,7-8H,2,5-6H2,1H3,(H,20,21).
What are the key properties of 2-[7-(azetidin-1-yl)-2-oxochromen-3-yl]-4-methyl-1,3-thiazole-5-carboxylic acid?
2-[7-(azetidin-1-yl)-2-oxochromen-3-yl]-4-methyl-1,3-thiazole-5-carboxylic acid has a molecular weight of 342.38 g/mol, XLogP of 3.13, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-(azetidin-1-yl)-2-oxochromen-3-yl]-4-methyl-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 162687736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).