3-benzyl-N-(6-methyl-2-pyridinyl)-4-thiophen-2-yl-1,3-thiazol-2-imine

C20H17N3S2 — CID 2817162

IUPAC3-benzyl-N-(6-methyl-2-pyridinyl)-4-thiophen-2-yl-1,3-thiazol-2-imine
SMILESCc1cccc(N=c2scc(-c3cccs3)n2Cc2ccccc2)n1
InChIInChI=1S/C20H17N3S2/c1-15-7-5-11-19(21-15)22-20-23(13-16-8-3-2-4-9-16)17(14-25-20)18-10-6-12-24-18/h2-12,14H,13H2,1H3
InChIKeyRDOLVNCDZRFRJH-UHFFFAOYSA-N
MW363.51 g/mol
LogP5.26
Rot. Bonds4

About 3-benzyl-N-(6-methyl-2-pyridinyl)-4-thiophen-2-yl-1,3-thiazol-2-imine

3-benzyl-N-(6-methyl-2-pyridinyl)-4-thiophen-2-yl-1,3-thiazol-2-imine (PubChem CID 2817162) has the molecular formula C20H17N3S2 and a molecular weight of 363.51 g/mol. Its IUPAC name is 3-benzyl-N-(6-methyl-2-pyridinyl)-4-thiophen-2-yl-1,3-thiazol-2-imine.

Molecular Properties

Compound Name3-benzyl-N-(6-methyl-2-pyridinyl)-4-thiophen-2-yl-1,3-thiazol-2-imine
PubChem CID2817162
Molecular FormulaC20H17N3S2
Molecular Weight363.51 g/mol
Exact Mass363.09
IUPAC Name3-benzyl-N-(6-methyl-2-pyridinyl)-4-thiophen-2-yl-1,3-thiazol-2-imine
SMILESCc1cccc(N=c2scc(-c3cccs3)n2Cc2ccccc2)n1
InChIInChI=1S/C20H17N3S2/c1-15-7-5-11-19(21-15)22-20-23(13-16-8-3-2-4-9-16)17(14-25-20)18-10-6-12-24-18/h2-12,14H,13H2,1H3
InChIKeyRDOLVNCDZRFRJH-UHFFFAOYSA-N
XLogP5.26
TPSA30.18 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.51
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiaz_ene_A(128)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-N-(6-methyl-2-pyridinyl)-4-thiophen-2-yl-1,3-thiazol-2-imine?
The IUPAC name of 3-benzyl-N-(6-methyl-2-pyridinyl)-4-thiophen-2-yl-1,3-thiazol-2-imine (CID 2817162) is 3-benzyl-N-(6-methyl-2-pyridinyl)-4-thiophen-2-yl-1,3-thiazol-2-imine.
What is the SMILES notation for 3-benzyl-N-(6-methyl-2-pyridinyl)-4-thiophen-2-yl-1,3-thiazol-2-imine?
The canonical SMILES for 3-benzyl-N-(6-methyl-2-pyridinyl)-4-thiophen-2-yl-1,3-thiazol-2-imine is Cc1cccc(N=c2scc(-c3cccs3)n2Cc2ccccc2)n1.
What is the InChIKey of 3-benzyl-N-(6-methyl-2-pyridinyl)-4-thiophen-2-yl-1,3-thiazol-2-imine?
The InChIKey is RDOLVNCDZRFRJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3S2/c1-15-7-5-11-19(21-15)22-20-23(13-16-8-3-2-4-9-16)17(14-25-20)18-10-6-12-24-18/h2-12,14H,13H2,1H3.
What are the key properties of 3-benzyl-N-(6-methyl-2-pyridinyl)-4-thiophen-2-yl-1,3-thiazol-2-imine?
3-benzyl-N-(6-methyl-2-pyridinyl)-4-thiophen-2-yl-1,3-thiazol-2-imine has a molecular weight of 363.51 g/mol, XLogP of 5.26, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-N-(6-methyl-2-pyridinyl)-4-thiophen-2-yl-1,3-thiazol-2-imine is sourced from PubChem (CID 2817162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).