3-(1,3-benzothiazol-2-yl)-7-[4-(3-fluoropropyl)piperazin-1-yl]chromen-2-one

C23H22FN3O2S — CID 87800946

IUPAC3-(1,3-benzothiazol-2-yl)-7-[4-(3-fluoropropyl)piperazin-1-yl]chromen-2-one
SMILESO=c1oc2cc(N3CCN(CCCF)CC3)ccc2cc1-c1nc2ccccc2s1
InChIInChI=1S/C23H22FN3O2S/c24-8-3-9-26-10-12-27(13-11-26)17-7-6-16-14-18(23(28)29-20(16)15-17)22-25-19-4-1-2-5-21(19)30-22/h1-2,4-7,14-15H,3,8-13H2
InChIKeyWWWWGOYTZLTFNM-UHFFFAOYSA-N
MW423.51 g/mol
LogP4.55
Rot. Bonds5

About 3-(1,3-benzothiazol-2-yl)-7-[4-(3-fluoropropyl)piperazin-1-yl]chromen-2-one

3-(1,3-benzothiazol-2-yl)-7-[4-(3-fluoropropyl)piperazin-1-yl]chromen-2-one (PubChem CID 87800946) has the molecular formula C23H22FN3O2S and a molecular weight of 423.51 g/mol. Its IUPAC name is 3-(1,3-benzothiazol-2-yl)-7-[4-(3-fluoropropyl)piperazin-1-yl]chromen-2-one.

Molecular Properties

Compound Name3-(1,3-benzothiazol-2-yl)-7-[4-(3-fluoropropyl)piperazin-1-yl]chromen-2-one
PubChem CID87800946
Molecular FormulaC23H22FN3O2S
Molecular Weight423.51 g/mol
Exact Mass423.14
IUPAC Name3-(1,3-benzothiazol-2-yl)-7-[4-(3-fluoropropyl)piperazin-1-yl]chromen-2-one
SMILESO=c1oc2cc(N3CCN(CCCF)CC3)ccc2cc1-c1nc2ccccc2s1
InChIInChI=1S/C23H22FN3O2S/c24-8-3-9-26-10-12-27(13-11-26)17-7-6-16-14-18(23(28)29-20(16)15-17)22-25-19-4-1-2-5-21(19)30-22/h1-2,4-7,14-15H,3,8-13H2
InChIKeyWWWWGOYTZLTFNM-UHFFFAOYSA-N
XLogP4.55
TPSA49.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.51
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzothiazol-2-yl)-7-[4-(3-fluoropropyl)piperazin-1-yl]chromen-2-one?
The IUPAC name of 3-(1,3-benzothiazol-2-yl)-7-[4-(3-fluoropropyl)piperazin-1-yl]chromen-2-one (CID 87800946) is 3-(1,3-benzothiazol-2-yl)-7-[4-(3-fluoropropyl)piperazin-1-yl]chromen-2-one.
What is the SMILES notation for 3-(1,3-benzothiazol-2-yl)-7-[4-(3-fluoropropyl)piperazin-1-yl]chromen-2-one?
The canonical SMILES for 3-(1,3-benzothiazol-2-yl)-7-[4-(3-fluoropropyl)piperazin-1-yl]chromen-2-one is O=c1oc2cc(N3CCN(CCCF)CC3)ccc2cc1-c1nc2ccccc2s1.
What is the InChIKey of 3-(1,3-benzothiazol-2-yl)-7-[4-(3-fluoropropyl)piperazin-1-yl]chromen-2-one?
The InChIKey is WWWWGOYTZLTFNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN3O2S/c24-8-3-9-26-10-12-27(13-11-26)17-7-6-16-14-18(23(28)29-20(16)15-17)22-25-19-4-1-2-5-21(19)30-22/h1-2,4-7,14-15H,3,8-13H2.
What are the key properties of 3-(1,3-benzothiazol-2-yl)-7-[4-(3-fluoropropyl)piperazin-1-yl]chromen-2-one?
3-(1,3-benzothiazol-2-yl)-7-[4-(3-fluoropropyl)piperazin-1-yl]chromen-2-one has a molecular weight of 423.51 g/mol, XLogP of 4.55, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzothiazol-2-yl)-7-[4-(3-fluoropropyl)piperazin-1-yl]chromen-2-one is sourced from PubChem (CID 87800946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).