2-(6-fluoro-3,4-dihydro-2H-chromen-3-yl)-6-pyridin-4-yl-1,3-benzothiazole

C21H15FN2OS — CID 70908605

IUPAC2-(6-fluoro-3,4-dihydro-2H-chromen-3-yl)-6-pyridin-4-yl-1,3-benzothiazole
SMILESFc1ccc2c(c1)CC(c1nc3ccc(-c4ccncc4)cc3s1)CO2
InChIInChI=1S/C21H15FN2OS/c22-17-2-4-19-15(10-17)9-16(12-25-19)21-24-18-3-1-14(11-20(18)26-21)13-5-7-23-8-6-13/h1-8,10-11,16H,9,12H2
InChIKeySDKGPMLWEVGKIP-UHFFFAOYSA-N
MW362.43 g/mol
LogP5.22
Rot. Bonds2

About 2-(6-fluoro-3,4-dihydro-2H-chromen-3-yl)-6-pyridin-4-yl-1,3-benzothiazole

2-(6-fluoro-3,4-dihydro-2H-chromen-3-yl)-6-pyridin-4-yl-1,3-benzothiazole (PubChem CID 70908605) has the molecular formula C21H15FN2OS and a molecular weight of 362.43 g/mol. Its IUPAC name is 2-(6-fluoro-3,4-dihydro-2H-chromen-3-yl)-6-pyridin-4-yl-1,3-benzothiazole.

Molecular Properties

Compound Name2-(6-fluoro-3,4-dihydro-2H-chromen-3-yl)-6-pyridin-4-yl-1,3-benzothiazole
PubChem CID70908605
Molecular FormulaC21H15FN2OS
Molecular Weight362.43 g/mol
Exact Mass362.09
IUPAC Name2-(6-fluoro-3,4-dihydro-2H-chromen-3-yl)-6-pyridin-4-yl-1,3-benzothiazole
SMILESFc1ccc2c(c1)CC(c1nc3ccc(-c4ccncc4)cc3s1)CO2
InChIInChI=1S/C21H15FN2OS/c22-17-2-4-19-15(10-17)9-16(12-25-19)21-24-18-3-1-14(11-20(18)26-21)13-5-7-23-8-6-13/h1-8,10-11,16H,9,12H2
InChIKeySDKGPMLWEVGKIP-UHFFFAOYSA-N
XLogP5.22
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.43
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(6-fluoro-3,4-dihydro-2H-chromen-3-yl)-6-pyridin-4-yl-1,3-benzothiazole?
The IUPAC name of 2-(6-fluoro-3,4-dihydro-2H-chromen-3-yl)-6-pyridin-4-yl-1,3-benzothiazole (CID 70908605) is 2-(6-fluoro-3,4-dihydro-2H-chromen-3-yl)-6-pyridin-4-yl-1,3-benzothiazole.
What is the SMILES notation for 2-(6-fluoro-3,4-dihydro-2H-chromen-3-yl)-6-pyridin-4-yl-1,3-benzothiazole?
The canonical SMILES for 2-(6-fluoro-3,4-dihydro-2H-chromen-3-yl)-6-pyridin-4-yl-1,3-benzothiazole is Fc1ccc2c(c1)CC(c1nc3ccc(-c4ccncc4)cc3s1)CO2.
What is the InChIKey of 2-(6-fluoro-3,4-dihydro-2H-chromen-3-yl)-6-pyridin-4-yl-1,3-benzothiazole?
The InChIKey is SDKGPMLWEVGKIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15FN2OS/c22-17-2-4-19-15(10-17)9-16(12-25-19)21-24-18-3-1-14(11-20(18)26-21)13-5-7-23-8-6-13/h1-8,10-11,16H,9,12H2.
What are the key properties of 2-(6-fluoro-3,4-dihydro-2H-chromen-3-yl)-6-pyridin-4-yl-1,3-benzothiazole?
2-(6-fluoro-3,4-dihydro-2H-chromen-3-yl)-6-pyridin-4-yl-1,3-benzothiazole has a molecular weight of 362.43 g/mol, XLogP of 5.22, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-fluoro-3,4-dihydro-2H-chromen-3-yl)-6-pyridin-4-yl-1,3-benzothiazole is sourced from PubChem (CID 70908605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).