3-(1,3-benzothiazol-2-yl)-7-hydroxy-8-methylchromen-4-one

C17H11NO3S — CID 5408150

IUPAC3-(1,3-benzothiazol-2-yl)-7-hydroxy-8-methylchromen-4-one
SMILESCc1c(O)ccc2c(=O)c(-c3nc4ccccc4s3)coc12
InChIInChI=1S/C17H11NO3S/c1-9-13(19)7-6-10-15(20)11(8-21-16(9)10)17-18-12-4-2-3-5-14(12)22-17/h2-8,19H,1H3
InChIKeyHDUHSLHZQMUHKY-UHFFFAOYSA-N
MW309.35 g/mol
LogP4.08
Rot. Bonds1

About 3-(1,3-benzothiazol-2-yl)-7-hydroxy-8-methylchromen-4-one

3-(1,3-benzothiazol-2-yl)-7-hydroxy-8-methylchromen-4-one (PubChem CID 5408150) has the molecular formula C17H11NO3S and a molecular weight of 309.35 g/mol. Its IUPAC name is 3-(1,3-benzothiazol-2-yl)-7-hydroxy-8-methylchromen-4-one.

Molecular Properties

Compound Name3-(1,3-benzothiazol-2-yl)-7-hydroxy-8-methylchromen-4-one
PubChem CID5408150
Molecular FormulaC17H11NO3S
Molecular Weight309.35 g/mol
Exact Mass309.05
IUPAC Name3-(1,3-benzothiazol-2-yl)-7-hydroxy-8-methylchromen-4-one
SMILESCc1c(O)ccc2c(=O)c(-c3nc4ccccc4s3)coc12
InChIInChI=1S/C17H11NO3S/c1-9-13(19)7-6-10-15(20)11(8-21-16(9)10)17-18-12-4-2-3-5-14(12)22-17/h2-8,19H,1H3
InChIKeyHDUHSLHZQMUHKY-UHFFFAOYSA-N
XLogP4.08
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.35
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzothiazol-2-yl)-7-hydroxy-8-methylchromen-4-one?
The IUPAC name of 3-(1,3-benzothiazol-2-yl)-7-hydroxy-8-methylchromen-4-one (CID 5408150) is 3-(1,3-benzothiazol-2-yl)-7-hydroxy-8-methylchromen-4-one.
What is the SMILES notation for 3-(1,3-benzothiazol-2-yl)-7-hydroxy-8-methylchromen-4-one?
The canonical SMILES for 3-(1,3-benzothiazol-2-yl)-7-hydroxy-8-methylchromen-4-one is Cc1c(O)ccc2c(=O)c(-c3nc4ccccc4s3)coc12.
What is the InChIKey of 3-(1,3-benzothiazol-2-yl)-7-hydroxy-8-methylchromen-4-one?
The InChIKey is HDUHSLHZQMUHKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11NO3S/c1-9-13(19)7-6-10-15(20)11(8-21-16(9)10)17-18-12-4-2-3-5-14(12)22-17/h2-8,19H,1H3.
What are the key properties of 3-(1,3-benzothiazol-2-yl)-7-hydroxy-8-methylchromen-4-one?
3-(1,3-benzothiazol-2-yl)-7-hydroxy-8-methylchromen-4-one has a molecular weight of 309.35 g/mol, XLogP of 4.08, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzothiazol-2-yl)-7-hydroxy-8-methylchromen-4-one is sourced from PubChem (CID 5408150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).