2-[4-[di(propan-2-yloxy)methyl]-4,5-dihydro-1,3-thiazol-2-yl]benzo[g][1,3]benzothiazole

C21H24N2O2S2 — CID 144726660

IUPAC2-[4-[di(propan-2-yloxy)methyl]-4,5-dihydro-1,3-thiazol-2-yl]benzo[g][1,3]benzothiazole
SMILESCC(C)OC(OC(C)C)C1CSC(c2nc3ccc4ccccc4c3s2)=N1
InChIInChI=1S/C21H24N2O2S2/c1-12(2)24-21(25-13(3)4)17-11-26-19(23-17)20-22-16-10-9-14-7-5-6-8-15(14)18(16)27-20/h5-10,12-13,17,21H,11H2,1-4H3
InChIKeyOFRZGQCWDVSTMN-UHFFFAOYSA-N
MW400.57 g/mol
LogP5.49
Rot. Bonds6

About 2-[4-[di(propan-2-yloxy)methyl]-4,5-dihydro-1,3-thiazol-2-yl]benzo[g][1,3]benzothiazole

2-[4-[di(propan-2-yloxy)methyl]-4,5-dihydro-1,3-thiazol-2-yl]benzo[g][1,3]benzothiazole (PubChem CID 144726660) has the molecular formula C21H24N2O2S2 and a molecular weight of 400.57 g/mol. Its IUPAC name is 2-[4-[di(propan-2-yloxy)methyl]-4,5-dihydro-1,3-thiazol-2-yl]benzo[g][1,3]benzothiazole.

Molecular Properties

Compound Name2-[4-[di(propan-2-yloxy)methyl]-4,5-dihydro-1,3-thiazol-2-yl]benzo[g][1,3]benzothiazole
PubChem CID144726660
Molecular FormulaC21H24N2O2S2
Molecular Weight400.57 g/mol
Exact Mass400.13
IUPAC Name2-[4-[di(propan-2-yloxy)methyl]-4,5-dihydro-1,3-thiazol-2-yl]benzo[g][1,3]benzothiazole
SMILESCC(C)OC(OC(C)C)C1CSC(c2nc3ccc4ccccc4c3s2)=N1
InChIInChI=1S/C21H24N2O2S2/c1-12(2)24-21(25-13(3)4)17-11-26-19(23-17)20-22-16-10-9-14-7-5-6-8-15(14)18(16)27-20/h5-10,12-13,17,21H,11H2,1-4H3
InChIKeyOFRZGQCWDVSTMN-UHFFFAOYSA-N
XLogP5.49
TPSA43.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.57
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[di(propan-2-yloxy)methyl]-4,5-dihydro-1,3-thiazol-2-yl]benzo[g][1,3]benzothiazole?
The IUPAC name of 2-[4-[di(propan-2-yloxy)methyl]-4,5-dihydro-1,3-thiazol-2-yl]benzo[g][1,3]benzothiazole (CID 144726660) is 2-[4-[di(propan-2-yloxy)methyl]-4,5-dihydro-1,3-thiazol-2-yl]benzo[g][1,3]benzothiazole.
What is the SMILES notation for 2-[4-[di(propan-2-yloxy)methyl]-4,5-dihydro-1,3-thiazol-2-yl]benzo[g][1,3]benzothiazole?
The canonical SMILES for 2-[4-[di(propan-2-yloxy)methyl]-4,5-dihydro-1,3-thiazol-2-yl]benzo[g][1,3]benzothiazole is CC(C)OC(OC(C)C)C1CSC(c2nc3ccc4ccccc4c3s2)=N1.
What is the InChIKey of 2-[4-[di(propan-2-yloxy)methyl]-4,5-dihydro-1,3-thiazol-2-yl]benzo[g][1,3]benzothiazole?
The InChIKey is OFRZGQCWDVSTMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O2S2/c1-12(2)24-21(25-13(3)4)17-11-26-19(23-17)20-22-16-10-9-14-7-5-6-8-15(14)18(16)27-20/h5-10,12-13,17,21H,11H2,1-4H3.
What are the key properties of 2-[4-[di(propan-2-yloxy)methyl]-4,5-dihydro-1,3-thiazol-2-yl]benzo[g][1,3]benzothiazole?
2-[4-[di(propan-2-yloxy)methyl]-4,5-dihydro-1,3-thiazol-2-yl]benzo[g][1,3]benzothiazole has a molecular weight of 400.57 g/mol, XLogP of 5.49, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[di(propan-2-yloxy)methyl]-4,5-dihydro-1,3-thiazol-2-yl]benzo[g][1,3]benzothiazole is sourced from PubChem (CID 144726660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).