2-phenanthren-9-yl-3,4-dihydro-2H-pyrimido[2,1-b][1,3]benzothiazole

C24H18N2S — CID 71734378

IUPAC2-phenanthren-9-yl-3,4-dihydro-2H-pyrimido[2,1-b][1,3]benzothiazole
SMILESc1ccc2c(c1)SC1=NC(c3cc4ccccc4c4ccccc34)CCN12
InChIInChI=1S/C24H18N2S/c1-2-8-17-16(7-1)15-20(19-10-4-3-9-18(17)19)21-13-14-26-22-11-5-6-12-23(22)27-24(26)25-21/h1-12,15,21H,13-14H2
InChIKeyWFPDQBCEPRJELA-UHFFFAOYSA-N
MW366.49 g/mol
LogP6.41
Rot. Bonds1

About 2-phenanthren-9-yl-3,4-dihydro-2H-pyrimido[2,1-b][1,3]benzothiazole

2-phenanthren-9-yl-3,4-dihydro-2H-pyrimido[2,1-b][1,3]benzothiazole (PubChem CID 71734378) has the molecular formula C24H18N2S and a molecular weight of 366.49 g/mol. Its IUPAC name is 2-phenanthren-9-yl-3,4-dihydro-2H-pyrimido[2,1-b][1,3]benzothiazole.

Molecular Properties

Compound Name2-phenanthren-9-yl-3,4-dihydro-2H-pyrimido[2,1-b][1,3]benzothiazole
PubChem CID71734378
Molecular FormulaC24H18N2S
Molecular Weight366.49 g/mol
Exact Mass366.12
IUPAC Name2-phenanthren-9-yl-3,4-dihydro-2H-pyrimido[2,1-b][1,3]benzothiazole
SMILESc1ccc2c(c1)SC1=NC(c3cc4ccccc4c4ccccc34)CCN12
InChIInChI=1S/C24H18N2S/c1-2-8-17-16(7-1)15-20(19-10-4-3-9-18(17)19)21-13-14-26-22-11-5-6-12-23(22)27-24(26)25-21/h1-12,15,21H,13-14H2
InChIKeyWFPDQBCEPRJELA-UHFFFAOYSA-N
XLogP6.41
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.49
LogP ≤ 56.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-phenanthren-9-yl-3,4-dihydro-2H-pyrimido[2,1-b][1,3]benzothiazole?
The IUPAC name of 2-phenanthren-9-yl-3,4-dihydro-2H-pyrimido[2,1-b][1,3]benzothiazole (CID 71734378) is 2-phenanthren-9-yl-3,4-dihydro-2H-pyrimido[2,1-b][1,3]benzothiazole.
What is the SMILES notation for 2-phenanthren-9-yl-3,4-dihydro-2H-pyrimido[2,1-b][1,3]benzothiazole?
The canonical SMILES for 2-phenanthren-9-yl-3,4-dihydro-2H-pyrimido[2,1-b][1,3]benzothiazole is c1ccc2c(c1)SC1=NC(c3cc4ccccc4c4ccccc34)CCN12.
What is the InChIKey of 2-phenanthren-9-yl-3,4-dihydro-2H-pyrimido[2,1-b][1,3]benzothiazole?
The InChIKey is WFPDQBCEPRJELA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18N2S/c1-2-8-17-16(7-1)15-20(19-10-4-3-9-18(17)19)21-13-14-26-22-11-5-6-12-23(22)27-24(26)25-21/h1-12,15,21H,13-14H2.
What are the key properties of 2-phenanthren-9-yl-3,4-dihydro-2H-pyrimido[2,1-b][1,3]benzothiazole?
2-phenanthren-9-yl-3,4-dihydro-2H-pyrimido[2,1-b][1,3]benzothiazole has a molecular weight of 366.49 g/mol, XLogP of 6.41, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenanthren-9-yl-3,4-dihydro-2H-pyrimido[2,1-b][1,3]benzothiazole is sourced from PubChem (CID 71734378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).