1-(4-fluorophenoxy)-3-[4-[(3-methyl-1,3-benzothiazol-2-ylidene)amino]-2H-pyridin-1-yl]propan-2-ol

C22H22FN3O2S — CID 139656929

IUPAC1-(4-fluorophenoxy)-3-[4-[(3-methyl-1,3-benzothiazol-2-ylidene)amino]-2H-pyridin-1-yl]propan-2-ol
SMILESCn1/c(=N/C2=CCN(CC(O)COc3ccc(F)cc3)C=C2)sc2ccccc21
InChIInChI=1S/C22H22FN3O2S/c1-25-20-4-2-3-5-21(20)29-22(25)24-17-10-12-26(13-11-17)14-18(27)15-28-19-8-6-16(23)7-9-19/h2-12,18,27H,13-15H2,1H3/b24-22-
InChIKeyMPRFXRJIHVAEOS-GYHWCHFESA-N
MW411.50 g/mol
LogP3.43
Rot. Bonds6

About 1-(4-fluorophenoxy)-3-[4-[(3-methyl-1,3-benzothiazol-2-ylidene)amino]-2H-pyridin-1-yl]propan-2-ol

1-(4-fluorophenoxy)-3-[4-[(3-methyl-1,3-benzothiazol-2-ylidene)amino]-2H-pyridin-1-yl]propan-2-ol (PubChem CID 139656929) has the molecular formula C22H22FN3O2S and a molecular weight of 411.50 g/mol. Its IUPAC name is 1-(4-fluorophenoxy)-3-[4-[(3-methyl-1,3-benzothiazol-2-ylidene)amino]-2H-pyridin-1-yl]propan-2-ol.

Molecular Properties

Compound Name1-(4-fluorophenoxy)-3-[4-[(3-methyl-1,3-benzothiazol-2-ylidene)amino]-2H-pyridin-1-yl]propan-2-ol
PubChem CID139656929
Molecular FormulaC22H22FN3O2S
Molecular Weight411.50 g/mol
Exact Mass411.14
IUPAC Name1-(4-fluorophenoxy)-3-[4-[(3-methyl-1,3-benzothiazol-2-ylidene)amino]-2H-pyridin-1-yl]propan-2-ol
SMILESCn1/c(=N/C2=CCN(CC(O)COc3ccc(F)cc3)C=C2)sc2ccccc21
InChIInChI=1S/C22H22FN3O2S/c1-25-20-4-2-3-5-21(20)29-22(25)24-17-10-12-26(13-11-17)14-18(27)15-28-19-8-6-16(23)7-9-19/h2-12,18,27H,13-15H2,1H3/b24-22-
InChIKeyMPRFXRJIHVAEOS-GYHWCHFESA-N
XLogP3.43
TPSA49.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.50
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenoxy)-3-[4-[(3-methyl-1,3-benzothiazol-2-ylidene)amino]-2H-pyridin-1-yl]propan-2-ol?
The IUPAC name of 1-(4-fluorophenoxy)-3-[4-[(3-methyl-1,3-benzothiazol-2-ylidene)amino]-2H-pyridin-1-yl]propan-2-ol (CID 139656929) is 1-(4-fluorophenoxy)-3-[4-[(3-methyl-1,3-benzothiazol-2-ylidene)amino]-2H-pyridin-1-yl]propan-2-ol.
What is the SMILES notation for 1-(4-fluorophenoxy)-3-[4-[(3-methyl-1,3-benzothiazol-2-ylidene)amino]-2H-pyridin-1-yl]propan-2-ol?
The canonical SMILES for 1-(4-fluorophenoxy)-3-[4-[(3-methyl-1,3-benzothiazol-2-ylidene)amino]-2H-pyridin-1-yl]propan-2-ol is Cn1/c(=N/C2=CCN(CC(O)COc3ccc(F)cc3)C=C2)sc2ccccc21.
What is the InChIKey of 1-(4-fluorophenoxy)-3-[4-[(3-methyl-1,3-benzothiazol-2-ylidene)amino]-2H-pyridin-1-yl]propan-2-ol?
The InChIKey is MPRFXRJIHVAEOS-GYHWCHFESA-N. The full InChI is InChI=1S/C22H22FN3O2S/c1-25-20-4-2-3-5-21(20)29-22(25)24-17-10-12-26(13-11-17)14-18(27)15-28-19-8-6-16(23)7-9-19/h2-12,18,27H,13-15H2,1H3/b24-22-.
What are the key properties of 1-(4-fluorophenoxy)-3-[4-[(3-methyl-1,3-benzothiazol-2-ylidene)amino]-2H-pyridin-1-yl]propan-2-ol?
1-(4-fluorophenoxy)-3-[4-[(3-methyl-1,3-benzothiazol-2-ylidene)amino]-2H-pyridin-1-yl]propan-2-ol has a molecular weight of 411.50 g/mol, XLogP of 3.43, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenoxy)-3-[4-[(3-methyl-1,3-benzothiazol-2-ylidene)amino]-2H-pyridin-1-yl]propan-2-ol is sourced from PubChem (CID 139656929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).