2-(2-amino-1,3-thiazol-4-yl)-2-(1,3-benzothiazol-2-yl)acetonitrile

C12H8N4S2 — CID 71732793

IUPAC2-(2-amino-1,3-thiazol-4-yl)-2-(1,3-benzothiazol-2-yl)acetonitrile
SMILESN#CC(c1csc(N)n1)c1nc2ccccc2s1
InChIInChI=1S/C12H8N4S2/c13-5-7(9-6-17-12(14)16-9)11-15-8-3-1-2-4-10(8)18-11/h1-4,6-7H,(H2,14,16)
InChIKeyUQZABRCLWRXLIQ-UHFFFAOYSA-N
MW272.36 g/mol
LogP2.99
Rot. Bonds2

About 2-(2-amino-1,3-thiazol-4-yl)-2-(1,3-benzothiazol-2-yl)acetonitrile

2-(2-amino-1,3-thiazol-4-yl)-2-(1,3-benzothiazol-2-yl)acetonitrile (PubChem CID 71732793) has the molecular formula C12H8N4S2 and a molecular weight of 272.36 g/mol. Its IUPAC name is 2-(2-amino-1,3-thiazol-4-yl)-2-(1,3-benzothiazol-2-yl)acetonitrile.

Molecular Properties

Compound Name2-(2-amino-1,3-thiazol-4-yl)-2-(1,3-benzothiazol-2-yl)acetonitrile
PubChem CID71732793
Molecular FormulaC12H8N4S2
Molecular Weight272.36 g/mol
Exact Mass272.02
IUPAC Name2-(2-amino-1,3-thiazol-4-yl)-2-(1,3-benzothiazol-2-yl)acetonitrile
SMILESN#CC(c1csc(N)n1)c1nc2ccccc2s1
InChIInChI=1S/C12H8N4S2/c13-5-7(9-6-17-12(14)16-9)11-15-8-3-1-2-4-10(8)18-11/h1-4,6-7H,(H2,14,16)
InChIKeyUQZABRCLWRXLIQ-UHFFFAOYSA-N
XLogP2.99
TPSA75.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.36
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(1,3-benzothiazol-2-yl)-2-[2-[[2-methyl-3-(methylamino)propyl]amino]pyrimidin-4-yl]acetonitrile
CID 11462309
2-(4H-1,4-benzothiazin-3-yl)-2-(1,3-benzothiazol-2-yl)acetonitrile
CID 71732702
2-(1,3-benzothiazol-2-yl)-2-[2-(2-methoxyethylamino)pyrimidin-4-yl]acetonitrile
CID 10268201
2-(1,3-benzothiazol-2-yl)-3-bromopropanenitrile
CID 55162460
2-(1,3-benzothiazol-2-yl)-2-[2-(pyridin-4-ylmethoxy)pyrimidin-4-yl]acetonitrile
CID 11485166
2-(1,3-benzothiazol-2-yl)-2-(3H-imidazo[1,2-a]benzimidazol-2-yl)acetonitrile
CID 71732792
6-amino-2-[1,3-benzothiazol-2-yl(cyano)methyl]-5-benzoylpyridine-3-carbonitrile
CID 101001060
2-(1,3-benzothiazol-2-yl)-2-nitroacetonitrile
CID 21327485
2-(1,3-benzothiazol-2-yl)-2-[2-(3-pyrazol-1-ylpropylamino)pyrimidin-4-yl]acetonitrile
CID 11360865
4-(1,3-benzothiazol-2-ylsulfanyl)-1,3-thiazol-2-amine
CID 90885082
(2S)-2-(1,3-benzothiazol-2-yl)-2-(5-chloro-1-methyl-6-oxopyridazin-4-yl)acetonitrile
CID 2333126
2-(1,3-benzothiazol-2-yl)-2-(5-chloro-1-methyl-6-oxopyridazin-4-yl)acetonitrile
CID 4289793

Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-1,3-thiazol-4-yl)-2-(1,3-benzothiazol-2-yl)acetonitrile?
The IUPAC name of 2-(2-amino-1,3-thiazol-4-yl)-2-(1,3-benzothiazol-2-yl)acetonitrile (CID 71732793) is 2-(2-amino-1,3-thiazol-4-yl)-2-(1,3-benzothiazol-2-yl)acetonitrile.
What is the SMILES notation for 2-(2-amino-1,3-thiazol-4-yl)-2-(1,3-benzothiazol-2-yl)acetonitrile?
The canonical SMILES for 2-(2-amino-1,3-thiazol-4-yl)-2-(1,3-benzothiazol-2-yl)acetonitrile is N#CC(c1csc(N)n1)c1nc2ccccc2s1.
What is the InChIKey of 2-(2-amino-1,3-thiazol-4-yl)-2-(1,3-benzothiazol-2-yl)acetonitrile?
The InChIKey is UQZABRCLWRXLIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8N4S2/c13-5-7(9-6-17-12(14)16-9)11-15-8-3-1-2-4-10(8)18-11/h1-4,6-7H,(H2,14,16).
What are the key properties of 2-(2-amino-1,3-thiazol-4-yl)-2-(1,3-benzothiazol-2-yl)acetonitrile?
2-(2-amino-1,3-thiazol-4-yl)-2-(1,3-benzothiazol-2-yl)acetonitrile has a molecular weight of 272.36 g/mol, XLogP of 2.99, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-amino-1,3-thiazol-4-yl)-2-(1,3-benzothiazol-2-yl)acetonitrile is sourced from PubChem (CID 71732793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).