3-(1,3-benzothiazol-2-yl)-7-hydroxy-2-(trifluoromethyl)chromen-4-one

C17H8F3NO3S — CID 5291034

IUPAC3-(1,3-benzothiazol-2-yl)-7-hydroxy-2-(trifluoromethyl)chromen-4-one
SMILESO=c1c(-c2nc3ccccc3s2)c(C(F)(F)F)oc2cc(O)ccc12
InChIInChI=1S/C17H8F3NO3S/c18-17(19,20)15-13(16-21-10-3-1-2-4-12(10)25-16)14(23)9-6-5-8(22)7-11(9)24-15/h1-7,22H
InChIKeyMZNCHSRVCYMSNV-UHFFFAOYSA-N
MW363.32 g/mol
LogP4.79
Rot. Bonds1

About 3-(1,3-benzothiazol-2-yl)-7-hydroxy-2-(trifluoromethyl)chromen-4-one

3-(1,3-benzothiazol-2-yl)-7-hydroxy-2-(trifluoromethyl)chromen-4-one (PubChem CID 5291034) has the molecular formula C17H8F3NO3S and a molecular weight of 363.32 g/mol. Its IUPAC name is 3-(1,3-benzothiazol-2-yl)-7-hydroxy-2-(trifluoromethyl)chromen-4-one.

Molecular Properties

Compound Name3-(1,3-benzothiazol-2-yl)-7-hydroxy-2-(trifluoromethyl)chromen-4-one
PubChem CID5291034
Molecular FormulaC17H8F3NO3S
Molecular Weight363.32 g/mol
Exact Mass363.02
IUPAC Name3-(1,3-benzothiazol-2-yl)-7-hydroxy-2-(trifluoromethyl)chromen-4-one
SMILESO=c1c(-c2nc3ccccc3s2)c(C(F)(F)F)oc2cc(O)ccc12
InChIInChI=1S/C17H8F3NO3S/c18-17(19,20)15-13(16-21-10-3-1-2-4-12(10)25-16)14(23)9-6-5-8(22)7-11(9)24-15/h1-7,22H
InChIKeyMZNCHSRVCYMSNV-UHFFFAOYSA-N
XLogP4.79
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.32
LogP ≤ 54.79
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-2-(trifluoromethyl)chromen-4-one?
The IUPAC name of 3-(1,3-benzothiazol-2-yl)-7-hydroxy-2-(trifluoromethyl)chromen-4-one (CID 5291034) is 3-(1,3-benzothiazol-2-yl)-7-hydroxy-2-(trifluoromethyl)chromen-4-one.
What is the SMILES notation for 3-(1,3-benzothiazol-2-yl)-7-hydroxy-2-(trifluoromethyl)chromen-4-one?
The canonical SMILES for 3-(1,3-benzothiazol-2-yl)-7-hydroxy-2-(trifluoromethyl)chromen-4-one is O=c1c(-c2nc3ccccc3s2)c(C(F)(F)F)oc2cc(O)ccc12.
What is the InChIKey of 3-(1,3-benzothiazol-2-yl)-7-hydroxy-2-(trifluoromethyl)chromen-4-one?
The InChIKey is MZNCHSRVCYMSNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H8F3NO3S/c18-17(19,20)15-13(16-21-10-3-1-2-4-12(10)25-16)14(23)9-6-5-8(22)7-11(9)24-15/h1-7,22H.
What are the key properties of 3-(1,3-benzothiazol-2-yl)-7-hydroxy-2-(trifluoromethyl)chromen-4-one?
3-(1,3-benzothiazol-2-yl)-7-hydroxy-2-(trifluoromethyl)chromen-4-one has a molecular weight of 363.32 g/mol, XLogP of 4.79, 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-2-(trifluoromethyl)chromen-4-one is sourced from PubChem (CID 5291034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).