3-(5-chloro-1,3-thiazol-2-yl)-1-hex-4-enyl-3-oxidoimidazolidin-3-ium-4-ol

C12H18ClN3O2S — CID 173450754

IUPAC3-(5-chloro-1,3-thiazol-2-yl)-1-hex-4-enyl-3-oxidoimidazolidin-3-ium-4-ol
SMILESCC=CCCCN1CC(O)[N+]([O-])(c2ncc(Cl)s2)C1
InChIInChI=1S/C12H18ClN3O2S/c1-2-3-4-5-6-15-8-11(17)16(18,9-15)12-14-7-10(13)19-12/h2-3,7,11,17H,4-6,8-9H2,1H3
InChIKeyLBCPKPCBPZDTJI-UHFFFAOYSA-N
MW303.81 g/mol
LogP2.55
Rot. Bonds5

About 3-(5-chloro-1,3-thiazol-2-yl)-1-hex-4-enyl-3-oxidoimidazolidin-3-ium-4-ol

3-(5-chloro-1,3-thiazol-2-yl)-1-hex-4-enyl-3-oxidoimidazolidin-3-ium-4-ol (PubChem CID 173450754) has the molecular formula C12H18ClN3O2S and a molecular weight of 303.81 g/mol. Its IUPAC name is 3-(5-chloro-1,3-thiazol-2-yl)-1-hex-4-enyl-3-oxidoimidazolidin-3-ium-4-ol.

Molecular Properties

Compound Name3-(5-chloro-1,3-thiazol-2-yl)-1-hex-4-enyl-3-oxidoimidazolidin-3-ium-4-ol
PubChem CID173450754
Molecular FormulaC12H18ClN3O2S
Molecular Weight303.81 g/mol
Exact Mass303.08
IUPAC Name3-(5-chloro-1,3-thiazol-2-yl)-1-hex-4-enyl-3-oxidoimidazolidin-3-ium-4-ol
SMILESCC=CCCCN1CC(O)[N+]([O-])(c2ncc(Cl)s2)C1
InChIInChI=1S/C12H18ClN3O2S/c1-2-3-4-5-6-15-8-11(17)16(18,9-15)12-14-7-10(13)19-12/h2-3,7,11,17H,4-6,8-9H2,1H3
InChIKeyLBCPKPCBPZDTJI-UHFFFAOYSA-N
XLogP2.55
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.81
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-1,3-thiazol-2-yl)-1-hex-4-enyl-3-oxidoimidazolidin-3-ium-4-ol?
The IUPAC name of 3-(5-chloro-1,3-thiazol-2-yl)-1-hex-4-enyl-3-oxidoimidazolidin-3-ium-4-ol (CID 173450754) is 3-(5-chloro-1,3-thiazol-2-yl)-1-hex-4-enyl-3-oxidoimidazolidin-3-ium-4-ol.
What is the SMILES notation for 3-(5-chloro-1,3-thiazol-2-yl)-1-hex-4-enyl-3-oxidoimidazolidin-3-ium-4-ol?
The canonical SMILES for 3-(5-chloro-1,3-thiazol-2-yl)-1-hex-4-enyl-3-oxidoimidazolidin-3-ium-4-ol is CC=CCCCN1CC(O)[N+]([O-])(c2ncc(Cl)s2)C1.
What is the InChIKey of 3-(5-chloro-1,3-thiazol-2-yl)-1-hex-4-enyl-3-oxidoimidazolidin-3-ium-4-ol?
The InChIKey is LBCPKPCBPZDTJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClN3O2S/c1-2-3-4-5-6-15-8-11(17)16(18,9-15)12-14-7-10(13)19-12/h2-3,7,11,17H,4-6,8-9H2,1H3.
What are the key properties of 3-(5-chloro-1,3-thiazol-2-yl)-1-hex-4-enyl-3-oxidoimidazolidin-3-ium-4-ol?
3-(5-chloro-1,3-thiazol-2-yl)-1-hex-4-enyl-3-oxidoimidazolidin-3-ium-4-ol has a molecular weight of 303.81 g/mol, XLogP of 2.55, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-1,3-thiazol-2-yl)-1-hex-4-enyl-3-oxidoimidazolidin-3-ium-4-ol is sourced from PubChem (CID 173450754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).