2-(1,3-benzothiazol-2-yl)-2-(2-chloro-6-methylpyrimidin-4-yl)acetonitrile;2-(1,3-benzothiazol-2-yl)-2-(2-chloropyrimidin-4-yl)acetonitrile;2-(1,3-benzothiazol-2-yl)-2-(2,6-dimethoxypyrimidin-4-yl)acetonitrile

C42H28Cl2N12O2S3 — CID 158291413

IUPAC2-(1,3-benzothiazol-2-yl)-2-(2-chloro-6-methylpyrimidin-4-yl)acetonitrile;2-(1,3-benzothiazol-2-yl)-2-(2-chloropyrimidin-4-yl)acetonitrile;2-(1,3-benzothiazol-2-yl)-2-(2,6-dimethoxypyrimidin-4-yl)acetonitrile
SMILESCOc1cc(C(C#N)c2nc3ccccc3s2)nc(OC)n1.Cc1cc(C(C#N)c2nc3ccccc3s2)nc(Cl)n1.N#CC(c1ccnc(Cl)n1)c1nc2ccccc2s1
InChIInChI=1S/C15H12N4O2S.C14H9ClN4S.C13H7ClN4S/c1-20-13-7-11(18-15(19-13)21-2)9(8-16)14-17-10-5-3-4-6-12(10)22-14;1-8-6-11(19-14(15)17-8)9(7-16)13-18-10-4-2-3-5-12(10)20-13;14-13-16-6-5-9(18-13)8(7-15)12-17-10-3-1-2-4-11(10)19-12/h3-7,9H,1-2H3;2-6,9H,1H3;1-6,8H
InChIKeyGLJZSFUKCCNFNX-UHFFFAOYSA-N
MW899.87 g/mol
LogP9.86
Rot. Bonds8

About 2-(1,3-benzothiazol-2-yl)-2-(2-chloro-6-methylpyrimidin-4-yl)acetonitrile;2-(1,3-benzothiazol-2-yl)-2-(2-chloropyrimidin-4-yl)acetonitrile;2-(1,3-benzothiazol-2-yl)-2-(2,6-dimethoxypyrimidin-4-yl)acetonitrile

2-(1,3-benzothiazol-2-yl)-2-(2-chloro-6-methylpyrimidin-4-yl)acetonitrile;2-(1,3-benzothiazol-2-yl)-2-(2-chloropyrimidin-4-yl)acetonitrile;2-(1,3-benzothiazol-2-yl)-2-(2,6-dimethoxypyrimidin-4-yl)acetonitrile (PubChem CID 158291413) has the molecular formula C42H28Cl2N12O2S3 and a molecular weight of 899.87 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-yl)-2-(2-chloro-6-methylpyrimidin-4-yl)acetonitrile;2-(1,3-benzothiazol-2-yl)-2-(2-chloropyrimidin-4-yl)acetonitrile;2-(1,3-benzothiazol-2-yl)-2-(2,6-dimethoxypyrimidin-4-yl)acetonitrile.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-yl)-2-(2-chloro-6-methylpyrimidin-4-yl)acetonitrile;2-(1,3-benzothiazol-2-yl)-2-(2-chloropyrimidin-4-yl)acetonitrile;2-(1,3-benzothiazol-2-yl)-2-(2,6-dimethoxypyrimidin-4-yl)acetonitrile
PubChem CID158291413
Molecular FormulaC42H28Cl2N12O2S3
Molecular Weight899.87 g/mol
Exact Mass898.10
IUPAC Name2-(1,3-benzothiazol-2-yl)-2-(2-chloro-6-methylpyrimidin-4-yl)acetonitrile;2-(1,3-benzothiazol-2-yl)-2-(2-chloropyrimidin-4-yl)acetonitrile;2-(1,3-benzothiazol-2-yl)-2-(2,6-dimethoxypyrimidin-4-yl)acetonitrile
SMILESCOc1cc(C(C#N)c2nc3ccccc3s2)nc(OC)n1.Cc1cc(C(C#N)c2nc3ccccc3s2)nc(Cl)n1.N#CC(c1ccnc(Cl)n1)c1nc2ccccc2s1
InChIInChI=1S/C15H12N4O2S.C14H9ClN4S.C13H7ClN4S/c1-20-13-7-11(18-15(19-13)21-2)9(8-16)14-17-10-5-3-4-6-12(10)22-14;1-8-6-11(19-14(15)17-8)9(7-16)13-18-10-4-2-3-5-12(10)20-13;14-13-16-6-5-9(18-13)8(7-15)12-17-10-3-1-2-4-11(10)19-12/h3-7,9H,1-2H3;2-6,9H,1H3;1-6,8H
InChIKeyGLJZSFUKCCNFNX-UHFFFAOYSA-N
XLogP9.86
TPSA205.84 Ų
H-Bond Donors
H-Bond Acceptors17
Rotatable Bonds8
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500899.87
LogP ≤ 59.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1017

Analyze 2-(1,3-benzothiazol-2-yl)-2-(2-chloro-6-methylpyrimidin-4-yl)acetonitrile;2-(1,3-benzothiazol-2-yl)-2-(2-chloropyrimidin-4-yl)acetonitrile;2-(1,3-benzothiazol-2-yl)-2-(2,6-dimethoxypyrimidin-4-yl)acetonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-yl)-2-(2-chloro-6-methylpyrimidin-4-yl)acetonitrile;2-(1,3-benzothiazol-2-yl)-2-(2-chloropyrimidin-4-yl)acetonitrile;2-(1,3-benzothiazol-2-yl)-2-(2,6-dimethoxypyrimidin-4-yl)acetonitrile?
The IUPAC name of 2-(1,3-benzothiazol-2-yl)-2-(2-chloro-6-methylpyrimidin-4-yl)acetonitrile;2-(1,3-benzothiazol-2-yl)-2-(2-chloropyrimidin-4-yl)acetonitrile;2-(1,3-benzothiazol-2-yl)-2-(2,6-dimethoxypyrimidin-4-yl)acetonitrile (CID 158291413) is 2-(1,3-benzothiazol-2-yl)-2-(2-chloro-6-methylpyrimidin-4-yl)acetonitrile;2-(1,3-benzothiazol-2-yl)-2-(2-chloropyrimidin-4-yl)acetonitrile;2-(1,3-benzothiazol-2-yl)-2-(2,6-dimethoxypyrimidin-4-yl)acetonitrile.
What is the SMILES notation for 2-(1,3-benzothiazol-2-yl)-2-(2-chloro-6-methylpyrimidin-4-yl)acetonitrile;2-(1,3-benzothiazol-2-yl)-2-(2-chloropyrimidin-4-yl)acetonitrile;2-(1,3-benzothiazol-2-yl)-2-(2,6-dimethoxypyrimidin-4-yl)acetonitrile?
The canonical SMILES for 2-(1,3-benzothiazol-2-yl)-2-(2-chloro-6-methylpyrimidin-4-yl)acetonitrile;2-(1,3-benzothiazol-2-yl)-2-(2-chloropyrimidin-4-yl)acetonitrile;2-(1,3-benzothiazol-2-yl)-2-(2,6-dimethoxypyrimidin-4-yl)acetonitrile is COc1cc(C(C#N)c2nc3ccccc3s2)nc(OC)n1.Cc1cc(C(C#N)c2nc3ccccc3s2)nc(Cl)n1.N#CC(c1ccnc(Cl)n1)c1nc2ccccc2s1.
What is the InChIKey of 2-(1,3-benzothiazol-2-yl)-2-(2-chloro-6-methylpyrimidin-4-yl)acetonitrile;2-(1,3-benzothiazol-2-yl)-2-(2-chloropyrimidin-4-yl)acetonitrile;2-(1,3-benzothiazol-2-yl)-2-(2,6-dimethoxypyrimidin-4-yl)acetonitrile?
The InChIKey is GLJZSFUKCCNFNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N4O2S.C14H9ClN4S.C13H7ClN4S/c1-20-13-7-11(18-15(19-13)21-2)9(8-16)14-17-10-5-3-4-6-12(10)22-14;1-8-6-11(19-14(15)17-8)9(7-16)13-18-10-4-2-3-5-12(10)20-13;14-13-16-6-5-9(18-13)8(7-15)12-17-10-3-1-2-4-11(10)19-12/h3-7,9H,1-2H3;2-6,9H,1H3;1-6,8H.
What are the key properties of 2-(1,3-benzothiazol-2-yl)-2-(2-chloro-6-methylpyrimidin-4-yl)acetonitrile;2-(1,3-benzothiazol-2-yl)-2-(2-chloropyrimidin-4-yl)acetonitrile;2-(1,3-benzothiazol-2-yl)-2-(2,6-dimethoxypyrimidin-4-yl)acetonitrile?
2-(1,3-benzothiazol-2-yl)-2-(2-chloro-6-methylpyrimidin-4-yl)acetonitrile;2-(1,3-benzothiazol-2-yl)-2-(2-chloropyrimidin-4-yl)acetonitrile;2-(1,3-benzothiazol-2-yl)-2-(2,6-dimethoxypyrimidin-4-yl)acetonitrile has a molecular weight of 899.87 g/mol, XLogP of 9.86, 8 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-yl)-2-(2-chloro-6-methylpyrimidin-4-yl)acetonitrile;2-(1,3-benzothiazol-2-yl)-2-(2-chloropyrimidin-4-yl)acetonitrile;2-(1,3-benzothiazol-2-yl)-2-(2,6-dimethoxypyrimidin-4-yl)acetonitrile is sourced from PubChem (CID 158291413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).