3-benzyl-N-phenyl-4-thiophen-2-yl-1,3-thiazol-2-imine;hydrobromide

C20H17BrN2S2 — CID 56726121

IUPAC3-benzyl-N-phenyl-4-thiophen-2-yl-1,3-thiazol-2-imine;hydrobromide
SMILESBr.c1ccc(Cn2c(-c3cccs3)cs/c2=N\c2ccccc2)cc1
InChIInChI=1S/C20H16N2S2.BrH/c1-3-8-16(9-4-1)14-22-18(19-12-7-13-23-19)15-24-20(22)21-17-10-5-2-6-11-17;/h1-13,15H,14H2;1H/b21-20-;
InChIKeyBYYCKBHEWDYWNX-CFRCJOIHSA-N
MW429.41 g/mol
LogP6.14
Rot. Bonds4

About 3-benzyl-N-phenyl-4-thiophen-2-yl-1,3-thiazol-2-imine;hydrobromide

3-benzyl-N-phenyl-4-thiophen-2-yl-1,3-thiazol-2-imine;hydrobromide (PubChem CID 56726121) has the molecular formula C20H17BrN2S2 and a molecular weight of 429.41 g/mol. Its IUPAC name is 3-benzyl-N-phenyl-4-thiophen-2-yl-1,3-thiazol-2-imine;hydrobromide.

Molecular Properties

Compound Name3-benzyl-N-phenyl-4-thiophen-2-yl-1,3-thiazol-2-imine;hydrobromide
PubChem CID56726121
Molecular FormulaC20H17BrN2S2
Molecular Weight429.41 g/mol
Exact Mass428.00
IUPAC Name3-benzyl-N-phenyl-4-thiophen-2-yl-1,3-thiazol-2-imine;hydrobromide
SMILESBr.c1ccc(Cn2c(-c3cccs3)cs/c2=N\c2ccccc2)cc1
InChIInChI=1S/C20H16N2S2.BrH/c1-3-8-16(9-4-1)14-22-18(19-12-7-13-23-19)15-24-20(22)21-17-10-5-2-6-11-17;/h1-13,15H,14H2;1H/b21-20-;
InChIKeyBYYCKBHEWDYWNX-CFRCJOIHSA-N
XLogP6.14
TPSA17.29 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.41
LogP ≤ 56.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-phenyl-4-thiophen-2-yl-1,3-thiazol-2-imine;hydrobromide?
The IUPAC name of 3-benzyl-N-phenyl-4-thiophen-2-yl-1,3-thiazol-2-imine;hydrobromide (CID 56726121) is 3-benzyl-N-phenyl-4-thiophen-2-yl-1,3-thiazol-2-imine;hydrobromide.
What is the SMILES notation for 3-benzyl-N-phenyl-4-thiophen-2-yl-1,3-thiazol-2-imine;hydrobromide?
The canonical SMILES for 3-benzyl-N-phenyl-4-thiophen-2-yl-1,3-thiazol-2-imine;hydrobromide is Br.c1ccc(Cn2c(-c3cccs3)cs/c2=N\c2ccccc2)cc1.
What is the InChIKey of 3-benzyl-N-phenyl-4-thiophen-2-yl-1,3-thiazol-2-imine;hydrobromide?
The InChIKey is BYYCKBHEWDYWNX-CFRCJOIHSA-N. The full InChI is InChI=1S/C20H16N2S2.BrH/c1-3-8-16(9-4-1)14-22-18(19-12-7-13-23-19)15-24-20(22)21-17-10-5-2-6-11-17;/h1-13,15H,14H2;1H/b21-20-;.
What are the key properties of 3-benzyl-N-phenyl-4-thiophen-2-yl-1,3-thiazol-2-imine;hydrobromide?
3-benzyl-N-phenyl-4-thiophen-2-yl-1,3-thiazol-2-imine;hydrobromide has a molecular weight of 429.41 g/mol, XLogP of 6.14, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-N-phenyl-4-thiophen-2-yl-1,3-thiazol-2-imine;hydrobromide is sourced from PubChem (CID 56726121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).