3-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)methyl]imidazo[1,2-c]pyrimidine-7-carbonitrile

C16H11N5S2 — CID 89498511

IUPAC3-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)methyl]imidazo[1,2-c]pyrimidine-7-carbonitrile
SMILESCSc1nc2ccc(Cc3cnc4cc(C#N)ncn34)cc2s1
InChIInChI=1S/C16H11N5S2/c1-22-16-20-13-3-2-10(5-14(13)23-16)4-12-8-18-15-6-11(7-17)19-9-21(12)15/h2-3,5-6,8-9H,4H2,1H3
InChIKeyRBNAWEIOPBEWNE-UHFFFAOYSA-N
MW337.43 g/mol
LogP3.52
Rot. Bonds3

About 3-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)methyl]imidazo[1,2-c]pyrimidine-7-carbonitrile

3-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)methyl]imidazo[1,2-c]pyrimidine-7-carbonitrile (PubChem CID 89498511) has the molecular formula C16H11N5S2 and a molecular weight of 337.43 g/mol. Its IUPAC name is 3-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)methyl]imidazo[1,2-c]pyrimidine-7-carbonitrile.

Molecular Properties

Compound Name3-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)methyl]imidazo[1,2-c]pyrimidine-7-carbonitrile
PubChem CID89498511
Molecular FormulaC16H11N5S2
Molecular Weight337.43 g/mol
Exact Mass337.05
IUPAC Name3-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)methyl]imidazo[1,2-c]pyrimidine-7-carbonitrile
SMILESCSc1nc2ccc(Cc3cnc4cc(C#N)ncn34)cc2s1
InChIInChI=1S/C16H11N5S2/c1-22-16-20-13-3-2-10(5-14(13)23-16)4-12-8-18-15-6-11(7-17)19-9-21(12)15/h2-3,5-6,8-9H,4H2,1H3
InChIKeyRBNAWEIOPBEWNE-UHFFFAOYSA-N
XLogP3.52
TPSA66.87 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.43
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)methyl]imidazo[1,2-c]pyrimidine-7-carbonitrile?
The IUPAC name of 3-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)methyl]imidazo[1,2-c]pyrimidine-7-carbonitrile (CID 89498511) is 3-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)methyl]imidazo[1,2-c]pyrimidine-7-carbonitrile.
What is the SMILES notation for 3-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)methyl]imidazo[1,2-c]pyrimidine-7-carbonitrile?
The canonical SMILES for 3-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)methyl]imidazo[1,2-c]pyrimidine-7-carbonitrile is CSc1nc2ccc(Cc3cnc4cc(C#N)ncn34)cc2s1.
What is the InChIKey of 3-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)methyl]imidazo[1,2-c]pyrimidine-7-carbonitrile?
The InChIKey is RBNAWEIOPBEWNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11N5S2/c1-22-16-20-13-3-2-10(5-14(13)23-16)4-12-8-18-15-6-11(7-17)19-9-21(12)15/h2-3,5-6,8-9H,4H2,1H3.
What are the key properties of 3-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)methyl]imidazo[1,2-c]pyrimidine-7-carbonitrile?
3-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)methyl]imidazo[1,2-c]pyrimidine-7-carbonitrile has a molecular weight of 337.43 g/mol, XLogP of 3.52, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)methyl]imidazo[1,2-c]pyrimidine-7-carbonitrile is sourced from PubChem (CID 89498511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).