3-(1,3-benzothiazol-2-yl)-7-hydroxy-6-propyl-2-(trifluoromethyl)chromen-4-one

C20H14F3NO3S — CID 5291035

IUPAC3-(1,3-benzothiazol-2-yl)-7-hydroxy-6-propyl-2-(trifluoromethyl)chromen-4-one
SMILESCCCc1cc2c(=O)c(-c3nc4ccccc4s3)c(C(F)(F)F)oc2cc1O
InChIInChI=1S/C20H14F3NO3S/c1-2-5-10-8-11-14(9-13(10)25)27-18(20(21,22)23)16(17(11)26)19-24-12-6-3-4-7-15(12)28-19/h3-4,6-9,25H,2,5H2,1H3
InChIKeyYXVLIGBPYAWNQK-UHFFFAOYSA-N
MW405.40 g/mol
LogP5.75
Rot. Bonds3

About 3-(1,3-benzothiazol-2-yl)-7-hydroxy-6-propyl-2-(trifluoromethyl)chromen-4-one

3-(1,3-benzothiazol-2-yl)-7-hydroxy-6-propyl-2-(trifluoromethyl)chromen-4-one (PubChem CID 5291035) has the molecular formula C20H14F3NO3S and a molecular weight of 405.40 g/mol. Its IUPAC name is 3-(1,3-benzothiazol-2-yl)-7-hydroxy-6-propyl-2-(trifluoromethyl)chromen-4-one.

Molecular Properties

Compound Name3-(1,3-benzothiazol-2-yl)-7-hydroxy-6-propyl-2-(trifluoromethyl)chromen-4-one
PubChem CID5291035
Molecular FormulaC20H14F3NO3S
Molecular Weight405.40 g/mol
Exact Mass405.06
IUPAC Name3-(1,3-benzothiazol-2-yl)-7-hydroxy-6-propyl-2-(trifluoromethyl)chromen-4-one
SMILESCCCc1cc2c(=O)c(-c3nc4ccccc4s3)c(C(F)(F)F)oc2cc1O
InChIInChI=1S/C20H14F3NO3S/c1-2-5-10-8-11-14(9-13(10)25)27-18(20(21,22)23)16(17(11)26)19-24-12-6-3-4-7-15(12)28-19/h3-4,6-9,25H,2,5H2,1H3
InChIKeyYXVLIGBPYAWNQK-UHFFFAOYSA-N
XLogP5.75
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.40
LogP ≤ 55.75
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-6-propyl-2-(trifluoromethyl)chromen-4-one?
The IUPAC name of 3-(1,3-benzothiazol-2-yl)-7-hydroxy-6-propyl-2-(trifluoromethyl)chromen-4-one (CID 5291035) is 3-(1,3-benzothiazol-2-yl)-7-hydroxy-6-propyl-2-(trifluoromethyl)chromen-4-one.
What is the SMILES notation for 3-(1,3-benzothiazol-2-yl)-7-hydroxy-6-propyl-2-(trifluoromethyl)chromen-4-one?
The canonical SMILES for 3-(1,3-benzothiazol-2-yl)-7-hydroxy-6-propyl-2-(trifluoromethyl)chromen-4-one is CCCc1cc2c(=O)c(-c3nc4ccccc4s3)c(C(F)(F)F)oc2cc1O.
What is the InChIKey of 3-(1,3-benzothiazol-2-yl)-7-hydroxy-6-propyl-2-(trifluoromethyl)chromen-4-one?
The InChIKey is YXVLIGBPYAWNQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F3NO3S/c1-2-5-10-8-11-14(9-13(10)25)27-18(20(21,22)23)16(17(11)26)19-24-12-6-3-4-7-15(12)28-19/h3-4,6-9,25H,2,5H2,1H3.
What are the key properties of 3-(1,3-benzothiazol-2-yl)-7-hydroxy-6-propyl-2-(trifluoromethyl)chromen-4-one?
3-(1,3-benzothiazol-2-yl)-7-hydroxy-6-propyl-2-(trifluoromethyl)chromen-4-one has a molecular weight of 405.40 g/mol, XLogP of 5.75, 3 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-6-propyl-2-(trifluoromethyl)chromen-4-one is sourced from PubChem (CID 5291035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).