3-(3-imidazol-1-ylpropyl)-N-pyridin-3-yl-4-thiophen-2-yl-1,3-thiazol-2-imine;hydrobromide

C18H18BrN5S2 — CID 42917360

IUPAC3-(3-imidazol-1-ylpropyl)-N-pyridin-3-yl-4-thiophen-2-yl-1,3-thiazol-2-imine;hydrobromide
SMILESBr.c1cncc(/N=c2\scc(-c3cccs3)n2CCCn2ccnc2)c1
InChIInChI=1S/C18H17N5S2.BrH/c1-4-15(12-19-6-1)21-18-23(9-3-8-22-10-7-20-14-22)16(13-25-18)17-5-2-11-24-17;/h1-2,4-7,10-14H,3,8-9H2;1H/b21-18-;
InChIKeyPVWSVENPARPHPV-WIPIHYDQSA-N
MW448.42 g/mol
LogP4.77
Rot. Bonds6

About 3-(3-imidazol-1-ylpropyl)-N-pyridin-3-yl-4-thiophen-2-yl-1,3-thiazol-2-imine;hydrobromide

3-(3-imidazol-1-ylpropyl)-N-pyridin-3-yl-4-thiophen-2-yl-1,3-thiazol-2-imine;hydrobromide (PubChem CID 42917360) has the molecular formula C18H18BrN5S2 and a molecular weight of 448.42 g/mol. Its IUPAC name is 3-(3-imidazol-1-ylpropyl)-N-pyridin-3-yl-4-thiophen-2-yl-1,3-thiazol-2-imine;hydrobromide.

Molecular Properties

Compound Name3-(3-imidazol-1-ylpropyl)-N-pyridin-3-yl-4-thiophen-2-yl-1,3-thiazol-2-imine;hydrobromide
PubChem CID42917360
Molecular FormulaC18H18BrN5S2
Molecular Weight448.42 g/mol
Exact Mass447.02
IUPAC Name3-(3-imidazol-1-ylpropyl)-N-pyridin-3-yl-4-thiophen-2-yl-1,3-thiazol-2-imine;hydrobromide
SMILESBr.c1cncc(/N=c2\scc(-c3cccs3)n2CCCn2ccnc2)c1
InChIInChI=1S/C18H17N5S2.BrH/c1-4-15(12-19-6-1)21-18-23(9-3-8-22-10-7-20-14-22)16(13-25-18)17-5-2-11-24-17;/h1-2,4-7,10-14H,3,8-9H2;1H/b21-18-;
InChIKeyPVWSVENPARPHPV-WIPIHYDQSA-N
XLogP4.77
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.42
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-(3-imidazol-1-ylpropyl)-N-pyridin-3-yl-4-thiophen-2-yl-1,3-thiazol-2-imine;hydrobromide?
The IUPAC name of 3-(3-imidazol-1-ylpropyl)-N-pyridin-3-yl-4-thiophen-2-yl-1,3-thiazol-2-imine;hydrobromide (CID 42917360) is 3-(3-imidazol-1-ylpropyl)-N-pyridin-3-yl-4-thiophen-2-yl-1,3-thiazol-2-imine;hydrobromide.
What is the SMILES notation for 3-(3-imidazol-1-ylpropyl)-N-pyridin-3-yl-4-thiophen-2-yl-1,3-thiazol-2-imine;hydrobromide?
The canonical SMILES for 3-(3-imidazol-1-ylpropyl)-N-pyridin-3-yl-4-thiophen-2-yl-1,3-thiazol-2-imine;hydrobromide is Br.c1cncc(/N=c2\scc(-c3cccs3)n2CCCn2ccnc2)c1.
What is the InChIKey of 3-(3-imidazol-1-ylpropyl)-N-pyridin-3-yl-4-thiophen-2-yl-1,3-thiazol-2-imine;hydrobromide?
The InChIKey is PVWSVENPARPHPV-WIPIHYDQSA-N. The full InChI is InChI=1S/C18H17N5S2.BrH/c1-4-15(12-19-6-1)21-18-23(9-3-8-22-10-7-20-14-22)16(13-25-18)17-5-2-11-24-17;/h1-2,4-7,10-14H,3,8-9H2;1H/b21-18-;.
What are the key properties of 3-(3-imidazol-1-ylpropyl)-N-pyridin-3-yl-4-thiophen-2-yl-1,3-thiazol-2-imine;hydrobromide?
3-(3-imidazol-1-ylpropyl)-N-pyridin-3-yl-4-thiophen-2-yl-1,3-thiazol-2-imine;hydrobromide has a molecular weight of 448.42 g/mol, XLogP of 4.77, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-imidazol-1-ylpropyl)-N-pyridin-3-yl-4-thiophen-2-yl-1,3-thiazol-2-imine;hydrobromide is sourced from PubChem (CID 42917360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).