3-(3-hydroxypropyl)-1-iminopyrido[2,1-b][1,3]benzothiazole-2,4-dicarbonitrile

C16H12N4OS — CID 102135581

IUPAC3-(3-hydroxypropyl)-1-iminopyrido[2,1-b][1,3]benzothiazole-2,4-dicarbonitrile
SMILES[H]/N=c1\c(C#N)c(CCCO)c(C#N)c2sc3ccccc3n12
InChIInChI=1S/C16H12N4OS/c17-8-11-10(4-3-7-21)12(9-18)16-20(15(11)19)13-5-1-2-6-14(13)22-16/h1-2,5-6,19,21H,3-4,7H2/b19-15+
InChIKeyKCWBJKHNCHAHMQ-XDJHFCHBSA-N
MW308.37 g/mol
LogP2.30
Rot. Bonds3

About 3-(3-hydroxypropyl)-1-iminopyrido[2,1-b][1,3]benzothiazole-2,4-dicarbonitrile

3-(3-hydroxypropyl)-1-iminopyrido[2,1-b][1,3]benzothiazole-2,4-dicarbonitrile (PubChem CID 102135581) has the molecular formula C16H12N4OS and a molecular weight of 308.37 g/mol. Its IUPAC name is 3-(3-hydroxypropyl)-1-iminopyrido[2,1-b][1,3]benzothiazole-2,4-dicarbonitrile.

Molecular Properties

Compound Name3-(3-hydroxypropyl)-1-iminopyrido[2,1-b][1,3]benzothiazole-2,4-dicarbonitrile
PubChem CID102135581
Molecular FormulaC16H12N4OS
Molecular Weight308.37 g/mol
Exact Mass308.07
IUPAC Name3-(3-hydroxypropyl)-1-iminopyrido[2,1-b][1,3]benzothiazole-2,4-dicarbonitrile
SMILES[H]/N=c1\c(C#N)c(CCCO)c(C#N)c2sc3ccccc3n12
InChIInChI=1S/C16H12N4OS/c17-8-11-10(4-3-7-21)12(9-18)16-20(15(11)19)13-5-1-2-6-14(13)22-16/h1-2,5-6,19,21H,3-4,7H2/b19-15+
InChIKeyKCWBJKHNCHAHMQ-XDJHFCHBSA-N
XLogP2.30
TPSA96.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.37
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(3-hydroxypropyl)-1-iminopyrido[2,1-b][1,3]benzothiazole-2,4-dicarbonitrile?
The IUPAC name of 3-(3-hydroxypropyl)-1-iminopyrido[2,1-b][1,3]benzothiazole-2,4-dicarbonitrile (CID 102135581) is 3-(3-hydroxypropyl)-1-iminopyrido[2,1-b][1,3]benzothiazole-2,4-dicarbonitrile.
What is the SMILES notation for 3-(3-hydroxypropyl)-1-iminopyrido[2,1-b][1,3]benzothiazole-2,4-dicarbonitrile?
The canonical SMILES for 3-(3-hydroxypropyl)-1-iminopyrido[2,1-b][1,3]benzothiazole-2,4-dicarbonitrile is [H]/N=c1\c(C#N)c(CCCO)c(C#N)c2sc3ccccc3n12.
What is the InChIKey of 3-(3-hydroxypropyl)-1-iminopyrido[2,1-b][1,3]benzothiazole-2,4-dicarbonitrile?
The InChIKey is KCWBJKHNCHAHMQ-XDJHFCHBSA-N. The full InChI is InChI=1S/C16H12N4OS/c17-8-11-10(4-3-7-21)12(9-18)16-20(15(11)19)13-5-1-2-6-14(13)22-16/h1-2,5-6,19,21H,3-4,7H2/b19-15+.
What are the key properties of 3-(3-hydroxypropyl)-1-iminopyrido[2,1-b][1,3]benzothiazole-2,4-dicarbonitrile?
3-(3-hydroxypropyl)-1-iminopyrido[2,1-b][1,3]benzothiazole-2,4-dicarbonitrile has a molecular weight of 308.37 g/mol, XLogP of 2.30, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-hydroxypropyl)-1-iminopyrido[2,1-b][1,3]benzothiazole-2,4-dicarbonitrile is sourced from PubChem (CID 102135581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).