6-(2-anilino-1,3-thiazol-4-yl)-2,3-dimethylchromen-4-one

C20H16N2O2S — CID 86032331

IUPAC6-(2-anilino-1,3-thiazol-4-yl)-2,3-dimethylchromen-4-one
SMILESCc1oc2ccc(-c3csc(Nc4ccccc4)n3)cc2c(=O)c1C
InChIInChI=1S/C20H16N2O2S/c1-12-13(2)24-18-9-8-14(10-16(18)19(12)23)17-11-25-20(22-17)21-15-6-4-3-5-7-15/h3-11H,1-2H3,(H,21,22)
InChIKeyBCYLVEDQMNOTAV-UHFFFAOYSA-N
MW348.43 g/mol
LogP5.28
Rot. Bonds3

About 6-(2-anilino-1,3-thiazol-4-yl)-2,3-dimethylchromen-4-one

6-(2-anilino-1,3-thiazol-4-yl)-2,3-dimethylchromen-4-one (PubChem CID 86032331) has the molecular formula C20H16N2O2S and a molecular weight of 348.43 g/mol. Its IUPAC name is 6-(2-anilino-1,3-thiazol-4-yl)-2,3-dimethylchromen-4-one.

Molecular Properties

Compound Name6-(2-anilino-1,3-thiazol-4-yl)-2,3-dimethylchromen-4-one
PubChem CID86032331
Molecular FormulaC20H16N2O2S
Molecular Weight348.43 g/mol
Exact Mass348.09
IUPAC Name6-(2-anilino-1,3-thiazol-4-yl)-2,3-dimethylchromen-4-one
SMILESCc1oc2ccc(-c3csc(Nc4ccccc4)n3)cc2c(=O)c1C
InChIInChI=1S/C20H16N2O2S/c1-12-13(2)24-18-9-8-14(10-16(18)19(12)23)17-11-25-20(22-17)21-15-6-4-3-5-7-15/h3-11H,1-2H3,(H,21,22)
InChIKeyBCYLVEDQMNOTAV-UHFFFAOYSA-N
XLogP5.28
TPSA55.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.43
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-(2-anilino-1,3-thiazol-4-yl)-2,3-dimethylchromen-4-one?
The IUPAC name of 6-(2-anilino-1,3-thiazol-4-yl)-2,3-dimethylchromen-4-one (CID 86032331) is 6-(2-anilino-1,3-thiazol-4-yl)-2,3-dimethylchromen-4-one.
What is the SMILES notation for 6-(2-anilino-1,3-thiazol-4-yl)-2,3-dimethylchromen-4-one?
The canonical SMILES for 6-(2-anilino-1,3-thiazol-4-yl)-2,3-dimethylchromen-4-one is Cc1oc2ccc(-c3csc(Nc4ccccc4)n3)cc2c(=O)c1C.
What is the InChIKey of 6-(2-anilino-1,3-thiazol-4-yl)-2,3-dimethylchromen-4-one?
The InChIKey is BCYLVEDQMNOTAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N2O2S/c1-12-13(2)24-18-9-8-14(10-16(18)19(12)23)17-11-25-20(22-17)21-15-6-4-3-5-7-15/h3-11H,1-2H3,(H,21,22).
What are the key properties of 6-(2-anilino-1,3-thiazol-4-yl)-2,3-dimethylchromen-4-one?
6-(2-anilino-1,3-thiazol-4-yl)-2,3-dimethylchromen-4-one has a molecular weight of 348.43 g/mol, XLogP of 5.28, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-anilino-1,3-thiazol-4-yl)-2,3-dimethylchromen-4-one is sourced from PubChem (CID 86032331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).