1-[7-[5-(hydroxymethyl)-2-pyridinyl]-5-pyridin-3-yl-1,3-benzothiazol-2-yl]pentan-2-one

C23H21N3O2S — CID 161261659

IUPAC1-[7-[5-(hydroxymethyl)-2-pyridinyl]-5-pyridin-3-yl-1,3-benzothiazol-2-yl]pentan-2-one
SMILESCCCC(=O)Cc1nc2cc(-c3cccnc3)cc(-c3ccc(CO)cn3)c2s1
InChIInChI=1S/C23H21N3O2S/c1-2-4-18(28)11-22-26-21-10-17(16-5-3-8-24-13-16)9-19(23(21)29-22)20-7-6-15(14-27)12-25-20/h3,5-10,12-13,27H,2,4,11,14H2,1H3
InChIKeyVCQAFLCVDSMCOH-UHFFFAOYSA-N
MW403.51 g/mol
LogP4.82
Rot. Bonds7

About 1-[7-[5-(hydroxymethyl)-2-pyridinyl]-5-pyridin-3-yl-1,3-benzothiazol-2-yl]pentan-2-one

1-[7-[5-(hydroxymethyl)-2-pyridinyl]-5-pyridin-3-yl-1,3-benzothiazol-2-yl]pentan-2-one (PubChem CID 161261659) has the molecular formula C23H21N3O2S and a molecular weight of 403.51 g/mol. Its IUPAC name is 1-[7-[5-(hydroxymethyl)-2-pyridinyl]-5-pyridin-3-yl-1,3-benzothiazol-2-yl]pentan-2-one.

Molecular Properties

Compound Name1-[7-[5-(hydroxymethyl)-2-pyridinyl]-5-pyridin-3-yl-1,3-benzothiazol-2-yl]pentan-2-one
PubChem CID161261659
Molecular FormulaC23H21N3O2S
Molecular Weight403.51 g/mol
Exact Mass403.14
IUPAC Name1-[7-[5-(hydroxymethyl)-2-pyridinyl]-5-pyridin-3-yl-1,3-benzothiazol-2-yl]pentan-2-one
SMILESCCCC(=O)Cc1nc2cc(-c3cccnc3)cc(-c3ccc(CO)cn3)c2s1
InChIInChI=1S/C23H21N3O2S/c1-2-4-18(28)11-22-26-21-10-17(16-5-3-8-24-13-16)9-19(23(21)29-22)20-7-6-15(14-27)12-25-20/h3,5-10,12-13,27H,2,4,11,14H2,1H3
InChIKeyVCQAFLCVDSMCOH-UHFFFAOYSA-N
XLogP4.82
TPSA75.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.51
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[7-[5-(hydroxymethyl)-2-pyridinyl]-5-pyridin-3-yl-1,3-benzothiazol-2-yl]pentan-2-one?
The IUPAC name of 1-[7-[5-(hydroxymethyl)-2-pyridinyl]-5-pyridin-3-yl-1,3-benzothiazol-2-yl]pentan-2-one (CID 161261659) is 1-[7-[5-(hydroxymethyl)-2-pyridinyl]-5-pyridin-3-yl-1,3-benzothiazol-2-yl]pentan-2-one.
What is the SMILES notation for 1-[7-[5-(hydroxymethyl)-2-pyridinyl]-5-pyridin-3-yl-1,3-benzothiazol-2-yl]pentan-2-one?
The canonical SMILES for 1-[7-[5-(hydroxymethyl)-2-pyridinyl]-5-pyridin-3-yl-1,3-benzothiazol-2-yl]pentan-2-one is CCCC(=O)Cc1nc2cc(-c3cccnc3)cc(-c3ccc(CO)cn3)c2s1.
What is the InChIKey of 1-[7-[5-(hydroxymethyl)-2-pyridinyl]-5-pyridin-3-yl-1,3-benzothiazol-2-yl]pentan-2-one?
The InChIKey is VCQAFLCVDSMCOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O2S/c1-2-4-18(28)11-22-26-21-10-17(16-5-3-8-24-13-16)9-19(23(21)29-22)20-7-6-15(14-27)12-25-20/h3,5-10,12-13,27H,2,4,11,14H2,1H3.
What are the key properties of 1-[7-[5-(hydroxymethyl)-2-pyridinyl]-5-pyridin-3-yl-1,3-benzothiazol-2-yl]pentan-2-one?
1-[7-[5-(hydroxymethyl)-2-pyridinyl]-5-pyridin-3-yl-1,3-benzothiazol-2-yl]pentan-2-one has a molecular weight of 403.51 g/mol, XLogP of 4.82, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-[5-(hydroxymethyl)-2-pyridinyl]-5-pyridin-3-yl-1,3-benzothiazol-2-yl]pentan-2-one is sourced from PubChem (CID 161261659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).