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

C17H11NO3S — CID 136912374

IUPAC8-(1,3-benzothiazol-2-yl)-7-hydroxy-4-methylchromen-2-one
SMILESCc1cc(=O)oc2c(-c3nc4ccccc4s3)c(O)ccc12
InChIInChI=1S/C17H11NO3S/c1-9-8-14(20)21-16-10(9)6-7-12(19)15(16)17-18-11-4-2-3-5-13(11)22-17/h2-8,19H,1H3
InChIKeyPTIJQVKKJMKLBV-UHFFFAOYSA-N
MW309.35 g/mol
LogP4.08
Rot. Bonds1

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

8-(1,3-benzothiazol-2-yl)-7-hydroxy-4-methylchromen-2-one (PubChem CID 136912374) has the molecular formula C17H11NO3S and a molecular weight of 309.35 g/mol. Its IUPAC name is 8-(1,3-benzothiazol-2-yl)-7-hydroxy-4-methylchromen-2-one.

Molecular Properties

Compound Name8-(1,3-benzothiazol-2-yl)-7-hydroxy-4-methylchromen-2-one
PubChem CID136912374
Molecular FormulaC17H11NO3S
Molecular Weight309.35 g/mol
Exact Mass309.05
IUPAC Name8-(1,3-benzothiazol-2-yl)-7-hydroxy-4-methylchromen-2-one
SMILESCc1cc(=O)oc2c(-c3nc4ccccc4s3)c(O)ccc12
InChIInChI=1S/C17H11NO3S/c1-9-8-14(20)21-16-10(9)6-7-12(19)15(16)17-18-11-4-2-3-5-13(11)22-17/h2-8,19H,1H3
InChIKeyPTIJQVKKJMKLBV-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

Computed Properties (RDKit)

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

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Related Compounds

1,6-bis(1,3-benzothiazol-2-yl)naphthalen-2-ol
CID 177484678
3-(1,3-benzothiazol-2-yl)-7-hydroxy-2-methyl-8-(piperidin-1-ylmethyl)chromen-4-one
CID 23889608
3-(1,3-benzothiazol-2-yl)-8-[[bis(2-hydroxyethyl)amino]methyl]-2-ethyl-7-hydroxychromen-4-one
CID 23775491
3-(1,3-benzothiazol-2-yl)-8-[[bis(2-hydroxyethyl)amino]methyl]-7-hydroxy-2-propan-2-ylchromen-4-one
CID 23973608
3-(1,3-benzothiazol-2-yl)-6-ethyl-7-hydroxy-2-(trifluoromethyl)chromen-4-one
CID 5449425
4-(1,3-benzothiazol-2-yl)benzene-1,2-diol
CID 3027254
2-(1,3-benzothiazol-2-yl)-1,6,8-trihydroxy-3-methyl-10H-anthracen-9-one
CID 137228104
2-(1,3-benzothiazol-2-yl)-6-hydroxybenzo[f]chromen-3-one
CID 136738571
3-(1,3-benzothiazol-2-yl)-5-methyl-1H-indol-2-ol
CID 143131565
2-amino-8-(azepan-1-ylmethyl)-3-(1,3-benzothiazol-2-yl)-7-hydroxychromen-4-one;hydrochloride
CID 102565190
2,6-bis(1,3-benzothiazol-2-yl)-4-methylphenol
CID 137265432
2-(6-methyl-1,3-benzothiazol-2-yl)benzene-1,3-diol
CID 136813339

Frequently Asked Questions

What is the IUPAC name of 8-(1,3-benzothiazol-2-yl)-7-hydroxy-4-methylchromen-2-one?
The IUPAC name of 8-(1,3-benzothiazol-2-yl)-7-hydroxy-4-methylchromen-2-one (CID 136912374) is 8-(1,3-benzothiazol-2-yl)-7-hydroxy-4-methylchromen-2-one.
What is the SMILES notation for 8-(1,3-benzothiazol-2-yl)-7-hydroxy-4-methylchromen-2-one?
The canonical SMILES for 8-(1,3-benzothiazol-2-yl)-7-hydroxy-4-methylchromen-2-one is Cc1cc(=O)oc2c(-c3nc4ccccc4s3)c(O)ccc12.
What is the InChIKey of 8-(1,3-benzothiazol-2-yl)-7-hydroxy-4-methylchromen-2-one?
The InChIKey is PTIJQVKKJMKLBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11NO3S/c1-9-8-14(20)21-16-10(9)6-7-12(19)15(16)17-18-11-4-2-3-5-13(11)22-17/h2-8,19H,1H3.
What are the key properties of 8-(1,3-benzothiazol-2-yl)-7-hydroxy-4-methylchromen-2-one?
8-(1,3-benzothiazol-2-yl)-7-hydroxy-4-methylchromen-2-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 8-(1,3-benzothiazol-2-yl)-7-hydroxy-4-methylchromen-2-one is sourced from PubChem (CID 136912374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).