3-(1,2-dihydroimidazo[2,1-b][1,3]benzothiazol-7-ylamino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile

C13H10N8S — CID 169344149

IUPAC3-(1,2-dihydroimidazo[2,1-b][1,3]benzothiazol-7-ylamino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
SMILESN#CC(=CNc1ccc2c(c1)N1CCN=C1S2)c1nn[nH]n1
InChIInChI=1S/C13H10N8S/c14-6-8(12-17-19-20-18-12)7-16-9-1-2-11-10(5-9)21-4-3-15-13(21)22-11/h1-2,5,7,16H,3-4H2,(H,17,18,19,20)
InChIKeyOHVMTMKYXFBRMX-UHFFFAOYSA-N
MW310.35 g/mol
LogP1.46
Rot. Bonds3

About 3-(1,2-dihydroimidazo[2,1-b][1,3]benzothiazol-7-ylamino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile

3-(1,2-dihydroimidazo[2,1-b][1,3]benzothiazol-7-ylamino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile (PubChem CID 169344149) has the molecular formula C13H10N8S and a molecular weight of 310.35 g/mol. Its IUPAC name is 3-(1,2-dihydroimidazo[2,1-b][1,3]benzothiazol-7-ylamino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile.

Molecular Properties

Compound Name3-(1,2-dihydroimidazo[2,1-b][1,3]benzothiazol-7-ylamino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
PubChem CID169344149
Molecular FormulaC13H10N8S
Molecular Weight310.35 g/mol
Exact Mass310.07
IUPAC Name3-(1,2-dihydroimidazo[2,1-b][1,3]benzothiazol-7-ylamino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
SMILESN#CC(=CNc1ccc2c(c1)N1CCN=C1S2)c1nn[nH]n1
InChIInChI=1S/C13H10N8S/c14-6-8(12-17-19-20-18-12)7-16-9-1-2-11-10(5-9)21-4-3-15-13(21)22-11/h1-2,5,7,16H,3-4H2,(H,17,18,19,20)
InChIKeyOHVMTMKYXFBRMX-UHFFFAOYSA-N
XLogP1.46
TPSA105.88 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.35
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

3-(2H-tetrazol-5-yl)pyrimido[2,1-b][1,3]benzothiazol-4-imine
CID 12956490
3-(1H-Tetrazol-5-yl)-4H-pyrimido[2,1-b]-benzothiazol-4-imine Hydrochloride
CID 12956491
3-(1H-tetrazol-5-yl)-4H-pyrimido[2,1-b]benzothiazol-4-imine hydrobromide
CID 20433055
3-(2H-tetrazol-5-yl)-4H-pyrimido[2,1-b][1,3]benzothiazole
CID 151233592
2-[(1,2-Dihydroimidazo[2,1-b][1,3]benzothiazol-7-ylamino)methylidene]propanedinitrile
CID 168542894

Frequently Asked Questions

What is the IUPAC name of 3-(1,2-dihydroimidazo[2,1-b][1,3]benzothiazol-7-ylamino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The IUPAC name of 3-(1,2-dihydroimidazo[2,1-b][1,3]benzothiazol-7-ylamino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile (CID 169344149) is 3-(1,2-dihydroimidazo[2,1-b][1,3]benzothiazol-7-ylamino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile.
What is the SMILES notation for 3-(1,2-dihydroimidazo[2,1-b][1,3]benzothiazol-7-ylamino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The canonical SMILES for 3-(1,2-dihydroimidazo[2,1-b][1,3]benzothiazol-7-ylamino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile is N#CC(=CNc1ccc2c(c1)N1CCN=C1S2)c1nn[nH]n1.
What is the InChIKey of 3-(1,2-dihydroimidazo[2,1-b][1,3]benzothiazol-7-ylamino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The InChIKey is OHVMTMKYXFBRMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N8S/c14-6-8(12-17-19-20-18-12)7-16-9-1-2-11-10(5-9)21-4-3-15-13(21)22-11/h1-2,5,7,16H,3-4H2,(H,17,18,19,20).
What are the key properties of 3-(1,2-dihydroimidazo[2,1-b][1,3]benzothiazol-7-ylamino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
3-(1,2-dihydroimidazo[2,1-b][1,3]benzothiazol-7-ylamino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile has a molecular weight of 310.35 g/mol, XLogP of 1.46, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,2-dihydroimidazo[2,1-b][1,3]benzothiazol-7-ylamino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile is sourced from PubChem (CID 169344149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).