(2S,3R)-2-naphthalen-2-yl-3-propan-2-yl-3,4-dihydro-2H-pyrimido[2,1-b][1,3]benzothiazole

C23H22N2S — CID 50993851

IUPAC(2S,3R)-2-naphthalen-2-yl-3-propan-2-yl-3,4-dihydro-2H-pyrimido[2,1-b][1,3]benzothiazole
SMILESCC(C)[C@@H]1CN2C(=N[C@@H]1c1ccc3ccccc3c1)Sc1ccccc12
InChIInChI=1S/C23H22N2S/c1-15(2)19-14-25-20-9-5-6-10-21(20)26-23(25)24-22(19)18-12-11-16-7-3-4-8-17(16)13-18/h3-13,15,19,22H,14H2,1-2H3/t19-,22+/m0/s1
InChIKeyAZZBZEZPXQIUCO-SIKLNZKXSA-N
MW358.51 g/mol
LogP6.14
Rot. Bonds2

About (2S,3R)-2-naphthalen-2-yl-3-propan-2-yl-3,4-dihydro-2H-pyrimido[2,1-b][1,3]benzothiazole

(2S,3R)-2-naphthalen-2-yl-3-propan-2-yl-3,4-dihydro-2H-pyrimido[2,1-b][1,3]benzothiazole (PubChem CID 50993851) has the molecular formula C23H22N2S and a molecular weight of 358.51 g/mol. Its IUPAC name is (2S,3R)-2-naphthalen-2-yl-3-propan-2-yl-3,4-dihydro-2H-pyrimido[2,1-b][1,3]benzothiazole.

Molecular Properties

Compound Name(2S,3R)-2-naphthalen-2-yl-3-propan-2-yl-3,4-dihydro-2H-pyrimido[2,1-b][1,3]benzothiazole
PubChem CID50993851
Molecular FormulaC23H22N2S
Molecular Weight358.51 g/mol
Exact Mass358.15
IUPAC Name(2S,3R)-2-naphthalen-2-yl-3-propan-2-yl-3,4-dihydro-2H-pyrimido[2,1-b][1,3]benzothiazole
SMILESCC(C)[C@@H]1CN2C(=N[C@@H]1c1ccc3ccccc3c1)Sc1ccccc12
InChIInChI=1S/C23H22N2S/c1-15(2)19-14-25-20-9-5-6-10-21(20)26-23(25)24-22(19)18-12-11-16-7-3-4-8-17(16)13-18/h3-13,15,19,22H,14H2,1-2H3/t19-,22+/m0/s1
InChIKeyAZZBZEZPXQIUCO-SIKLNZKXSA-N
XLogP6.14
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.51
LogP ≤ 56.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-naphthalen-2-yl-3-propan-2-yl-3,4-dihydro-2H-pyrimido[2,1-b][1,3]benzothiazole?
The IUPAC name of (2S,3R)-2-naphthalen-2-yl-3-propan-2-yl-3,4-dihydro-2H-pyrimido[2,1-b][1,3]benzothiazole (CID 50993851) is (2S,3R)-2-naphthalen-2-yl-3-propan-2-yl-3,4-dihydro-2H-pyrimido[2,1-b][1,3]benzothiazole.
What is the SMILES notation for (2S,3R)-2-naphthalen-2-yl-3-propan-2-yl-3,4-dihydro-2H-pyrimido[2,1-b][1,3]benzothiazole?
The canonical SMILES for (2S,3R)-2-naphthalen-2-yl-3-propan-2-yl-3,4-dihydro-2H-pyrimido[2,1-b][1,3]benzothiazole is CC(C)[C@@H]1CN2C(=N[C@@H]1c1ccc3ccccc3c1)Sc1ccccc12.
What is the InChIKey of (2S,3R)-2-naphthalen-2-yl-3-propan-2-yl-3,4-dihydro-2H-pyrimido[2,1-b][1,3]benzothiazole?
The InChIKey is AZZBZEZPXQIUCO-SIKLNZKXSA-N. The full InChI is InChI=1S/C23H22N2S/c1-15(2)19-14-25-20-9-5-6-10-21(20)26-23(25)24-22(19)18-12-11-16-7-3-4-8-17(16)13-18/h3-13,15,19,22H,14H2,1-2H3/t19-,22+/m0/s1.
What are the key properties of (2S,3R)-2-naphthalen-2-yl-3-propan-2-yl-3,4-dihydro-2H-pyrimido[2,1-b][1,3]benzothiazole?
(2S,3R)-2-naphthalen-2-yl-3-propan-2-yl-3,4-dihydro-2H-pyrimido[2,1-b][1,3]benzothiazole has a molecular weight of 358.51 g/mol, XLogP of 6.14, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-naphthalen-2-yl-3-propan-2-yl-3,4-dihydro-2H-pyrimido[2,1-b][1,3]benzothiazole is sourced from PubChem (CID 50993851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).