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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Related Compounds

5-amino-2,4-bis(4-methoxyphenyl)-7-pyrrolidin-1-yl-1,6-naphthyridine-8-carbonitrile
CID 101177675
6-methoxy-2-pyrrolidin-1-yl-1,3-benzothiazole
CID 5205722
3-cyclohexyl-8-methoxy-[1,3,5]triazino[2,1-b][1,3]benzothiazole-2,4-dione
CID 3389789
5-amino-1-(3-methoxyphenyl)-3-pyrrolidin-1-ylpyrazole-4-carbonitrile
CID 102796870
3-(2,2-dimethyl-1,3-thiazolidine-3-carbonyl)-8-methoxypyrimido[2,1-b][1,3]benzothiazol-4-one
CID 126469818
4-[1-(tert-butylamino)-6-methoxyimidazo[2,1-b][1,3]benzothiazol-2-yl]phenol
CID 53205382
2-hydroxy-8-methoxy-3-(2,4,6-trimethylphenyl)pyrimido[2,1-b][1,3]benzothiazol-4-one
CID 135401404
4-(6-methoxy-[1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-yl)aniline
CID 82167434
6-methoxy-[1,4,2]diazaphospholo[5,1-b][1,3]benzothiazole
CID 134989757
2-(3,5-dimethoxyphenyl)-6-methoxy-N-(2-methoxyethyl)imidazo[2,1-b][1,3]benzothiazol-1-amine
CID 53205387
2-(azetidin-1-yl)-4,6-dimethylpyridine-3-carbonitrile
CID 130547075
N-(4-hydroxycyclohexyl)-8-methoxy-4-oxopyrimido[2,1-b][1,3]benzothiazole-3-carboxamide
CID 126470999

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).