N'-[(E)-[4-(7-methylimidazo[2,1-b][1,3]thiazol-4-ium-6-yl)phenyl]methylideneamino]pyrrolidine-1-carboximidamide;bromide;hydrobromide

C18H22Br2N6S — CID 53321717

IUPACN'-[(E)-[4-(7-methylimidazo[2,1-b][1,3]thiazol-4-ium-6-yl)phenyl]methylideneamino]pyrrolidine-1-carboximidamide;bromide;hydrobromide
SMILESBr.Cn1c(-c2ccc(/C=N/N=C(\N)N3CCCC3)cc2)c[n+]2ccsc12.[Br-]
InChIInChI=1S/C18H21N6S.2BrH/c1-22-16(13-24-10-11-25-18(22)24)15-6-4-14(5-7-15)12-20-21-17(19)23-8-2-3-9-23;;/h4-7,10-13H,2-3,8-9H2,1H3,(H2,19,21);2*1H/q+1;;/p-1/b20-12+;;
InChIKeyICLGYHURUQZSPU-FPIMHUBQSA-M
MW514.29 g/mol
LogP-0.18
Rot. Bonds3

About N'-[(E)-[4-(7-methylimidazo[2,1-b][1,3]thiazol-4-ium-6-yl)phenyl]methylideneamino]pyrrolidine-1-carboximidamide;bromide;hydrobromide

N'-[(E)-[4-(7-methylimidazo[2,1-b][1,3]thiazol-4-ium-6-yl)phenyl]methylideneamino]pyrrolidine-1-carboximidamide;bromide;hydrobromide (PubChem CID 53321717) has the molecular formula C18H22Br2N6S and a molecular weight of 514.29 g/mol. Its IUPAC name is N'-[(E)-[4-(7-methylimidazo[2,1-b][1,3]thiazol-4-ium-6-yl)phenyl]methylideneamino]pyrrolidine-1-carboximidamide;bromide;hydrobromide.

Molecular Properties

Compound NameN'-[(E)-[4-(7-methylimidazo[2,1-b][1,3]thiazol-4-ium-6-yl)phenyl]methylideneamino]pyrrolidine-1-carboximidamide;bromide;hydrobromide
PubChem CID53321717
Molecular FormulaC18H22Br2N6S
Molecular Weight514.29 g/mol
Exact Mass512.00
IUPAC NameN'-[(E)-[4-(7-methylimidazo[2,1-b][1,3]thiazol-4-ium-6-yl)phenyl]methylideneamino]pyrrolidine-1-carboximidamide;bromide;hydrobromide
SMILESBr.Cn1c(-c2ccc(/C=N/N=C(\N)N3CCCC3)cc2)c[n+]2ccsc12.[Br-]
InChIInChI=1S/C18H21N6S.2BrH/c1-22-16(13-24-10-11-25-18(22)24)15-6-4-14(5-7-15)12-20-21-17(19)23-8-2-3-9-23;;/h4-7,10-13H,2-3,8-9H2,1H3,(H2,19,21);2*1H/q+1;;/p-1/b20-12+;;
InChIKeyICLGYHURUQZSPU-FPIMHUBQSA-M
XLogP-0.18
TPSA63.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.29
LogP ≤ 5-0.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-[(E)-[4-(7-methylimidazo[2,1-b][1,3]thiazol-4-ium-6-yl)phenyl]methylideneamino]pyrrolidine-1-carboximidamide;bromide;hydrobromide?
The IUPAC name of N'-[(E)-[4-(7-methylimidazo[2,1-b][1,3]thiazol-4-ium-6-yl)phenyl]methylideneamino]pyrrolidine-1-carboximidamide;bromide;hydrobromide (CID 53321717) is N'-[(E)-[4-(7-methylimidazo[2,1-b][1,3]thiazol-4-ium-6-yl)phenyl]methylideneamino]pyrrolidine-1-carboximidamide;bromide;hydrobromide.
What is the SMILES notation for N'-[(E)-[4-(7-methylimidazo[2,1-b][1,3]thiazol-4-ium-6-yl)phenyl]methylideneamino]pyrrolidine-1-carboximidamide;bromide;hydrobromide?
The canonical SMILES for N'-[(E)-[4-(7-methylimidazo[2,1-b][1,3]thiazol-4-ium-6-yl)phenyl]methylideneamino]pyrrolidine-1-carboximidamide;bromide;hydrobromide is Br.Cn1c(-c2ccc(/C=N/N=C(\N)N3CCCC3)cc2)c[n+]2ccsc12.[Br-].
What is the InChIKey of N'-[(E)-[4-(7-methylimidazo[2,1-b][1,3]thiazol-4-ium-6-yl)phenyl]methylideneamino]pyrrolidine-1-carboximidamide;bromide;hydrobromide?
The InChIKey is ICLGYHURUQZSPU-FPIMHUBQSA-M. The full InChI is InChI=1S/C18H21N6S.2BrH/c1-22-16(13-24-10-11-25-18(22)24)15-6-4-14(5-7-15)12-20-21-17(19)23-8-2-3-9-23;;/h4-7,10-13H,2-3,8-9H2,1H3,(H2,19,21);2*1H/q+1;;/p-1/b20-12+;;.
What are the key properties of N'-[(E)-[4-(7-methylimidazo[2,1-b][1,3]thiazol-4-ium-6-yl)phenyl]methylideneamino]pyrrolidine-1-carboximidamide;bromide;hydrobromide?
N'-[(E)-[4-(7-methylimidazo[2,1-b][1,3]thiazol-4-ium-6-yl)phenyl]methylideneamino]pyrrolidine-1-carboximidamide;bromide;hydrobromide has a molecular weight of 514.29 g/mol, XLogP of -0.18, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(E)-[4-(7-methylimidazo[2,1-b][1,3]thiazol-4-ium-6-yl)phenyl]methylideneamino]pyrrolidine-1-carboximidamide;bromide;hydrobromide is sourced from PubChem (CID 53321717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).