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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Related Compounds

3-(4-methyl-1,3-thiazol-2-yl)-7-piperazin-1-ylchromen-2-one
CID 71622539
3-[5-(4-ethylpiperazine-1-carbonyl)-4-methyl-1,3-thiazol-2-yl]-7-hydroxychromen-2-one
CID 174955050
4-methyl-2-[2-oxo-7-(3-sulfopropylamino)chromen-3-yl]-1,3-thiazole-5-carboxylic acid
CID 162712739
3-(1,3-benzothiazol-2-yl)-7-piperazin-1-ylchromen-2-one
CID 71621990
3-(1,3-benzothiazol-2-yl)-8-pyrrolidin-1-ylbenzo[g]chromen-2-one
CID 137366846
methyl 2-oxo-7-pyrrolidin-1-ylchromene-3-carboxylate
CID 139267053
2-[2-[7-(4-methylpiperazin-1-yl)-2-oxochromen-3-yl]-1,3-thiazol-4-yl]ethyl acetate
CID 175879867
3-but-2-en-2-yl-7-pyrrolidin-1-ylchromen-2-one
CID 123593806
carbon dioxide;7-piperidin-1-yl-3-thiophen-2-ylchromen-2-one
CID 163421980
7-morpholin-4-yl-2-oxochromene-3-carboxylic acid
CID 3469110
3-(1,3-benzothiazol-2-yl)-7-(4-methyl-5-phenyltriazol-2-yl)chromen-2-one
CID 88742087
2-(2-fluoro-4-methylphenyl)-4-methyl-1,3-thiazole-5-carboxylic acid
CID 62308714

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).