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

C22H20FN3O2S — CID 10150892

IUPAC3-(1,3-benzothiazol-2-yl)-7-[4-(2-fluoroethyl)piperazin-1-yl]chromen-2-one
SMILESO=c1oc2cc(N3CCN(CCF)CC3)ccc2cc1-c1nc2ccccc2s1
InChIInChI=1S/C22H20FN3O2S/c23-7-8-25-9-11-26(12-10-25)16-6-5-15-13-17(22(27)28-19(15)14-16)21-24-18-3-1-2-4-20(18)29-21/h1-6,13-14H,7-12H2
InChIKeyMAVYKZTVGAVXRQ-UHFFFAOYSA-N
MW409.49 g/mol
LogP4.16
Rot. Bonds4

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

3-(1,3-benzothiazol-2-yl)-7-[4-(2-fluoroethyl)piperazin-1-yl]chromen-2-one (PubChem CID 10150892) has the molecular formula C22H20FN3O2S and a molecular weight of 409.49 g/mol. Its IUPAC name is 3-(1,3-benzothiazol-2-yl)-7-[4-(2-fluoroethyl)piperazin-1-yl]chromen-2-one.

Molecular Properties

Compound Name3-(1,3-benzothiazol-2-yl)-7-[4-(2-fluoroethyl)piperazin-1-yl]chromen-2-one
PubChem CID10150892
Molecular FormulaC22H20FN3O2S
Molecular Weight409.49 g/mol
Exact Mass409.13
IUPAC Name3-(1,3-benzothiazol-2-yl)-7-[4-(2-fluoroethyl)piperazin-1-yl]chromen-2-one
SMILESO=c1oc2cc(N3CCN(CCF)CC3)ccc2cc1-c1nc2ccccc2s1
InChIInChI=1S/C22H20FN3O2S/c23-7-8-25-9-11-26(12-10-25)16-6-5-15-13-17(22(27)28-19(15)14-16)21-24-18-3-1-2-4-20(18)29-21/h1-6,13-14H,7-12H2
InChIKeyMAVYKZTVGAVXRQ-UHFFFAOYSA-N
XLogP4.16
TPSA49.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 54.16
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-(2-fluoroethyl)piperazin-1-yl]chromen-2-one?
The IUPAC name of 3-(1,3-benzothiazol-2-yl)-7-[4-(2-fluoroethyl)piperazin-1-yl]chromen-2-one (CID 10150892) is 3-(1,3-benzothiazol-2-yl)-7-[4-(2-fluoroethyl)piperazin-1-yl]chromen-2-one.
What is the SMILES notation for 3-(1,3-benzothiazol-2-yl)-7-[4-(2-fluoroethyl)piperazin-1-yl]chromen-2-one?
The canonical SMILES for 3-(1,3-benzothiazol-2-yl)-7-[4-(2-fluoroethyl)piperazin-1-yl]chromen-2-one is O=c1oc2cc(N3CCN(CCF)CC3)ccc2cc1-c1nc2ccccc2s1.
What is the InChIKey of 3-(1,3-benzothiazol-2-yl)-7-[4-(2-fluoroethyl)piperazin-1-yl]chromen-2-one?
The InChIKey is MAVYKZTVGAVXRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN3O2S/c23-7-8-25-9-11-26(12-10-25)16-6-5-15-13-17(22(27)28-19(15)14-16)21-24-18-3-1-2-4-20(18)29-21/h1-6,13-14H,7-12H2.
What are the key properties of 3-(1,3-benzothiazol-2-yl)-7-[4-(2-fluoroethyl)piperazin-1-yl]chromen-2-one?
3-(1,3-benzothiazol-2-yl)-7-[4-(2-fluoroethyl)piperazin-1-yl]chromen-2-one has a molecular weight of 409.49 g/mol, XLogP of 4.16, 4 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-(2-fluoroethyl)piperazin-1-yl]chromen-2-one is sourced from PubChem (CID 10150892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).