3-chloro-5-[3-(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)propylamino]-1,2-thiazole-4-carbonitrile

C13H16ClN5O2S — CID 75371023

IUPAC3-chloro-5-[3-(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)propylamino]-1,2-thiazole-4-carbonitrile
SMILESCCC1(C)NC(=O)N(CCCNc2snc(Cl)c2C#N)C1=O
InChIInChI=1S/C13H16ClN5O2S/c1-3-13(2)11(20)19(12(21)17-13)6-4-5-16-10-8(7-15)9(14)18-22-10/h16H,3-6H2,1-2H3,(H,17,21)
InChIKeyZHORIUHEMWSLPI-UHFFFAOYSA-N
MW341.82 g/mol
LogP2.19
Rot. Bonds6

About 3-chloro-5-[3-(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)propylamino]-1,2-thiazole-4-carbonitrile

3-chloro-5-[3-(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)propylamino]-1,2-thiazole-4-carbonitrile (PubChem CID 75371023) has the molecular formula C13H16ClN5O2S and a molecular weight of 341.82 g/mol. Its IUPAC name is 3-chloro-5-[3-(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)propylamino]-1,2-thiazole-4-carbonitrile.

Molecular Properties

Compound Name3-chloro-5-[3-(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)propylamino]-1,2-thiazole-4-carbonitrile
PubChem CID75371023
Molecular FormulaC13H16ClN5O2S
Molecular Weight341.82 g/mol
Exact Mass341.07
IUPAC Name3-chloro-5-[3-(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)propylamino]-1,2-thiazole-4-carbonitrile
SMILESCCC1(C)NC(=O)N(CCCNc2snc(Cl)c2C#N)C1=O
InChIInChI=1S/C13H16ClN5O2S/c1-3-13(2)11(20)19(12(21)17-13)6-4-5-16-10-8(7-15)9(14)18-22-10/h16H,3-6H2,1-2H3,(H,17,21)
InChIKeyZHORIUHEMWSLPI-UHFFFAOYSA-N
XLogP2.19
TPSA98.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.82
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-[3-(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)propylamino]-1,2-thiazole-4-carbonitrile?
The IUPAC name of 3-chloro-5-[3-(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)propylamino]-1,2-thiazole-4-carbonitrile (CID 75371023) is 3-chloro-5-[3-(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)propylamino]-1,2-thiazole-4-carbonitrile.
What is the SMILES notation for 3-chloro-5-[3-(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)propylamino]-1,2-thiazole-4-carbonitrile?
The canonical SMILES for 3-chloro-5-[3-(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)propylamino]-1,2-thiazole-4-carbonitrile is CCC1(C)NC(=O)N(CCCNc2snc(Cl)c2C#N)C1=O.
What is the InChIKey of 3-chloro-5-[3-(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)propylamino]-1,2-thiazole-4-carbonitrile?
The InChIKey is ZHORIUHEMWSLPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN5O2S/c1-3-13(2)11(20)19(12(21)17-13)6-4-5-16-10-8(7-15)9(14)18-22-10/h16H,3-6H2,1-2H3,(H,17,21).
What are the key properties of 3-chloro-5-[3-(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)propylamino]-1,2-thiazole-4-carbonitrile?
3-chloro-5-[3-(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)propylamino]-1,2-thiazole-4-carbonitrile has a molecular weight of 341.82 g/mol, XLogP of 2.19, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-[3-(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)propylamino]-1,2-thiazole-4-carbonitrile is sourced from PubChem (CID 75371023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).