1-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl]-3-propan-2-ylimidazol-2-one

C11H14ClN3OS — CID 80581389

IUPAC1-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl]-3-propan-2-ylimidazol-2-one
SMILESCC(C)n1ccn(Cc2nc(CCl)cs2)c1=O
InChIInChI=1S/C11H14ClN3OS/c1-8(2)15-4-3-14(11(15)16)6-10-13-9(5-12)7-17-10/h3-4,7-8H,5-6H2,1-2H3
InChIKeyQYCKMHNEIATOIV-UHFFFAOYSA-N
MW271.77 g/mol
LogP2.47
Rot. Bonds4

About 1-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl]-3-propan-2-ylimidazol-2-one

1-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl]-3-propan-2-ylimidazol-2-one (PubChem CID 80581389) has the molecular formula C11H14ClN3OS and a molecular weight of 271.77 g/mol. Its IUPAC name is 1-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl]-3-propan-2-ylimidazol-2-one.

Molecular Properties

Compound Name1-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl]-3-propan-2-ylimidazol-2-one
PubChem CID80581389
Molecular FormulaC11H14ClN3OS
Molecular Weight271.77 g/mol
Exact Mass271.05
IUPAC Name1-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl]-3-propan-2-ylimidazol-2-one
SMILESCC(C)n1ccn(Cc2nc(CCl)cs2)c1=O
InChIInChI=1S/C11H14ClN3OS/c1-8(2)15-4-3-14(11(15)16)6-10-13-9(5-12)7-17-10/h3-4,7-8H,5-6H2,1-2H3
InChIKeyQYCKMHNEIATOIV-UHFFFAOYSA-N
XLogP2.47
TPSA39.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.77
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-3-propan-2-ylimidazol-2-one
CID 116625212
1-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl]-3-cyclopropylimidazol-2-one
CID 80581451
1-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]-3-propan-2-ylimidazol-2-one
CID 80609995
4-(chloromethyl)-2-[(4-propan-2-ylpiperazin-1-yl)methyl]-1,3-thiazole
CID 43585535
1-[(4-aminothieno[2,3-d]pyrimidin-2-yl)methyl]-3-propan-2-ylimidazol-2-one
CID 80583067
1-[(4-chloro-6-methylpyrimidin-2-yl)methyl]-3-propan-2-ylimidazol-2-one
CID 80663789
1-[(2,6-dichlorophenyl)methyl]-3-propan-2-ylimidazol-2-one
CID 116624970
1-[[4-[4-(chloromethyl)-1,3-thiazol-2-yl]phenyl]methyl]-3-methylimidazol-2-one
CID 80580310
1-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl]azepan-2-one
CID 43138413
1-[(1-pentan-3-ylpyrazol-3-yl)methyl]-3-propan-2-ylimidazol-2-one
CID 116625039
2-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 43320533
1-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]-3-propan-2-ylimidazol-2-one
CID 116625086

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl]-3-propan-2-ylimidazol-2-one?
The IUPAC name of 1-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl]-3-propan-2-ylimidazol-2-one (CID 80581389) is 1-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl]-3-propan-2-ylimidazol-2-one.
What is the SMILES notation for 1-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl]-3-propan-2-ylimidazol-2-one?
The canonical SMILES for 1-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl]-3-propan-2-ylimidazol-2-one is CC(C)n1ccn(Cc2nc(CCl)cs2)c1=O.
What is the InChIKey of 1-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl]-3-propan-2-ylimidazol-2-one?
The InChIKey is QYCKMHNEIATOIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClN3OS/c1-8(2)15-4-3-14(11(15)16)6-10-13-9(5-12)7-17-10/h3-4,7-8H,5-6H2,1-2H3.
What are the key properties of 1-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl]-3-propan-2-ylimidazol-2-one?
1-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl]-3-propan-2-ylimidazol-2-one has a molecular weight of 271.77 g/mol, XLogP of 2.47, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl]-3-propan-2-ylimidazol-2-one is sourced from PubChem (CID 80581389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).