4-imino-8-methoxy-2-pyrrolidin-1-ylpyrimido[2,1-b][1,3]benzothiazole-3-carbonitrile

C16H15N5OS — CID 54752513

IUPAC4-imino-8-methoxy-2-pyrrolidin-1-ylpyrimido[2,1-b][1,3]benzothiazole-3-carbonitrile
SMILES[H]/N=c1\c(C#N)c(N2CCCC2)nc2sc3cc(OC)ccc3n12
InChIInChI=1S/C16H15N5OS/c1-22-10-4-5-12-13(8-10)23-16-19-15(20-6-2-3-7-20)11(9-17)14(18)21(12)16/h4-5,8,18H,2-3,6-7H2,1H3/b18-14+
InChIKeyJOBCZCSNURGLEC-NBVRZTHBSA-N
MW325.40 g/mol
LogP2.51
Rot. Bonds2

About 4-imino-8-methoxy-2-pyrrolidin-1-ylpyrimido[2,1-b][1,3]benzothiazole-3-carbonitrile

4-imino-8-methoxy-2-pyrrolidin-1-ylpyrimido[2,1-b][1,3]benzothiazole-3-carbonitrile (PubChem CID 54752513) has the molecular formula C16H15N5OS and a molecular weight of 325.40 g/mol. Its IUPAC name is 4-imino-8-methoxy-2-pyrrolidin-1-ylpyrimido[2,1-b][1,3]benzothiazole-3-carbonitrile.

Molecular Properties

Compound Name4-imino-8-methoxy-2-pyrrolidin-1-ylpyrimido[2,1-b][1,3]benzothiazole-3-carbonitrile
PubChem CID54752513
Molecular FormulaC16H15N5OS
Molecular Weight325.40 g/mol
Exact Mass325.10
IUPAC Name4-imino-8-methoxy-2-pyrrolidin-1-ylpyrimido[2,1-b][1,3]benzothiazole-3-carbonitrile
SMILES[H]/N=c1\c(C#N)c(N2CCCC2)nc2sc3cc(OC)ccc3n12
InChIInChI=1S/C16H15N5OS/c1-22-10-4-5-12-13(8-10)23-16-19-15(20-6-2-3-7-20)11(9-17)14(18)21(12)16/h4-5,8,18H,2-3,6-7H2,1H3/b18-14+
InChIKeyJOBCZCSNURGLEC-NBVRZTHBSA-N
XLogP2.51
TPSA77.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.40
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-imino-8-methoxy-2-pyrrolidin-1-ylpyrimido[2,1-b][1,3]benzothiazole-3-carbonitrile?
The IUPAC name of 4-imino-8-methoxy-2-pyrrolidin-1-ylpyrimido[2,1-b][1,3]benzothiazole-3-carbonitrile (CID 54752513) is 4-imino-8-methoxy-2-pyrrolidin-1-ylpyrimido[2,1-b][1,3]benzothiazole-3-carbonitrile.
What is the SMILES notation for 4-imino-8-methoxy-2-pyrrolidin-1-ylpyrimido[2,1-b][1,3]benzothiazole-3-carbonitrile?
The canonical SMILES for 4-imino-8-methoxy-2-pyrrolidin-1-ylpyrimido[2,1-b][1,3]benzothiazole-3-carbonitrile is [H]/N=c1\c(C#N)c(N2CCCC2)nc2sc3cc(OC)ccc3n12.
What is the InChIKey of 4-imino-8-methoxy-2-pyrrolidin-1-ylpyrimido[2,1-b][1,3]benzothiazole-3-carbonitrile?
The InChIKey is JOBCZCSNURGLEC-NBVRZTHBSA-N. The full InChI is InChI=1S/C16H15N5OS/c1-22-10-4-5-12-13(8-10)23-16-19-15(20-6-2-3-7-20)11(9-17)14(18)21(12)16/h4-5,8,18H,2-3,6-7H2,1H3/b18-14+.
What are the key properties of 4-imino-8-methoxy-2-pyrrolidin-1-ylpyrimido[2,1-b][1,3]benzothiazole-3-carbonitrile?
4-imino-8-methoxy-2-pyrrolidin-1-ylpyrimido[2,1-b][1,3]benzothiazole-3-carbonitrile has a molecular weight of 325.40 g/mol, XLogP of 2.51, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-imino-8-methoxy-2-pyrrolidin-1-ylpyrimido[2,1-b][1,3]benzothiazole-3-carbonitrile is sourced from PubChem (CID 54752513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).