8-pyridin-4-yl-3,4-dihydro-2H-pyrimido[1,2-b][1,2]benzothiazole

C15H13N3S — CID 118730125

IUPAC8-pyridin-4-yl-3,4-dihydro-2H-pyrimido[1,2-b][1,2]benzothiazole
SMILESc1cc(-c2ccc3c(c2)SN2CCCN=C32)ccn1
InChIInChI=1S/C15H13N3S/c1-6-17-15-13-3-2-12(11-4-7-16-8-5-11)10-14(13)19-18(15)9-1/h2-5,7-8,10H,1,6,9H2
InChIKeyYNRYVRDAWHPHSD-UHFFFAOYSA-N
MW267.36 g/mol
LogP3.22
Rot. Bonds1

About 8-pyridin-4-yl-3,4-dihydro-2H-pyrimido[1,2-b][1,2]benzothiazole

8-pyridin-4-yl-3,4-dihydro-2H-pyrimido[1,2-b][1,2]benzothiazole (PubChem CID 118730125) has the molecular formula C15H13N3S and a molecular weight of 267.36 g/mol. Its IUPAC name is 8-pyridin-4-yl-3,4-dihydro-2H-pyrimido[1,2-b][1,2]benzothiazole.

Molecular Properties

Compound Name8-pyridin-4-yl-3,4-dihydro-2H-pyrimido[1,2-b][1,2]benzothiazole
PubChem CID118730125
Molecular FormulaC15H13N3S
Molecular Weight267.36 g/mol
Exact Mass267.08
IUPAC Name8-pyridin-4-yl-3,4-dihydro-2H-pyrimido[1,2-b][1,2]benzothiazole
SMILESc1cc(-c2ccc3c(c2)SN2CCCN=C32)ccn1
InChIInChI=1S/C15H13N3S/c1-6-17-15-13-3-2-12(11-4-7-16-8-5-11)10-14(13)19-18(15)9-1/h2-5,7-8,10H,1,6,9H2
InChIKeyYNRYVRDAWHPHSD-UHFFFAOYSA-N
XLogP3.22
TPSA28.49 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.36
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-pyridin-4-yl-3,4-dihydro-2H-pyrimido[1,2-b][1,2]benzothiazole?
The IUPAC name of 8-pyridin-4-yl-3,4-dihydro-2H-pyrimido[1,2-b][1,2]benzothiazole (CID 118730125) is 8-pyridin-4-yl-3,4-dihydro-2H-pyrimido[1,2-b][1,2]benzothiazole.
What is the SMILES notation for 8-pyridin-4-yl-3,4-dihydro-2H-pyrimido[1,2-b][1,2]benzothiazole?
The canonical SMILES for 8-pyridin-4-yl-3,4-dihydro-2H-pyrimido[1,2-b][1,2]benzothiazole is c1cc(-c2ccc3c(c2)SN2CCCN=C32)ccn1.
What is the InChIKey of 8-pyridin-4-yl-3,4-dihydro-2H-pyrimido[1,2-b][1,2]benzothiazole?
The InChIKey is YNRYVRDAWHPHSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3S/c1-6-17-15-13-3-2-12(11-4-7-16-8-5-11)10-14(13)19-18(15)9-1/h2-5,7-8,10H,1,6,9H2.
What are the key properties of 8-pyridin-4-yl-3,4-dihydro-2H-pyrimido[1,2-b][1,2]benzothiazole?
8-pyridin-4-yl-3,4-dihydro-2H-pyrimido[1,2-b][1,2]benzothiazole has a molecular weight of 267.36 g/mol, XLogP of 3.22, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-pyridin-4-yl-3,4-dihydro-2H-pyrimido[1,2-b][1,2]benzothiazole is sourced from PubChem (CID 118730125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).