3-[2-(1,3-benzothiazol-2-ylmethylamino)pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one

C18H19N5O2S — CID 123615153

IUPAC3-[2-(1,3-benzothiazol-2-ylmethylamino)pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
SMILESCC(C)C1COC(=O)N1c1ccnc(NCc2nc3ccccc3s2)n1
InChIInChI=1S/C18H19N5O2S/c1-11(2)13-10-25-18(24)23(13)15-7-8-19-17(22-15)20-9-16-21-12-5-3-4-6-14(12)26-16/h3-8,11,13H,9-10H2,1-2H3,(H,19,20,22)
InChIKeyVVRBYQJVINVDLS-UHFFFAOYSA-N
MW369.45 g/mol
LogP3.68
Rot. Bonds5

About 3-[2-(1,3-benzothiazol-2-ylmethylamino)pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one

3-[2-(1,3-benzothiazol-2-ylmethylamino)pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one (PubChem CID 123615153) has the molecular formula C18H19N5O2S and a molecular weight of 369.45 g/mol. Its IUPAC name is 3-[2-(1,3-benzothiazol-2-ylmethylamino)pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name3-[2-(1,3-benzothiazol-2-ylmethylamino)pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
PubChem CID123615153
Molecular FormulaC18H19N5O2S
Molecular Weight369.45 g/mol
Exact Mass369.13
IUPAC Name3-[2-(1,3-benzothiazol-2-ylmethylamino)pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
SMILESCC(C)C1COC(=O)N1c1ccnc(NCc2nc3ccccc3s2)n1
InChIInChI=1S/C18H19N5O2S/c1-11(2)13-10-25-18(24)23(13)15-7-8-19-17(22-15)20-9-16-21-12-5-3-4-6-14(12)26-16/h3-8,11,13H,9-10H2,1-2H3,(H,19,20,22)
InChIKeyVVRBYQJVINVDLS-UHFFFAOYSA-N
XLogP3.68
TPSA80.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.45
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(1,3-benzothiazol-2-ylmethylamino)pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one?
The IUPAC name of 3-[2-(1,3-benzothiazol-2-ylmethylamino)pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one (CID 123615153) is 3-[2-(1,3-benzothiazol-2-ylmethylamino)pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one.
What is the SMILES notation for 3-[2-(1,3-benzothiazol-2-ylmethylamino)pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one?
The canonical SMILES for 3-[2-(1,3-benzothiazol-2-ylmethylamino)pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one is CC(C)C1COC(=O)N1c1ccnc(NCc2nc3ccccc3s2)n1.
What is the InChIKey of 3-[2-(1,3-benzothiazol-2-ylmethylamino)pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one?
The InChIKey is VVRBYQJVINVDLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5O2S/c1-11(2)13-10-25-18(24)23(13)15-7-8-19-17(22-15)20-9-16-21-12-5-3-4-6-14(12)26-16/h3-8,11,13H,9-10H2,1-2H3,(H,19,20,22).
What are the key properties of 3-[2-(1,3-benzothiazol-2-ylmethylamino)pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one?
3-[2-(1,3-benzothiazol-2-ylmethylamino)pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one has a molecular weight of 369.45 g/mol, XLogP of 3.68, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1,3-benzothiazol-2-ylmethylamino)pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one is sourced from PubChem (CID 123615153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).