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

C11H12ClN3OS — CID 80581451

IUPAC1-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl]-3-cyclopropylimidazol-2-one
SMILESO=c1n(Cc2nc(CCl)cs2)ccn1C1CC1
InChIInChI=1S/C11H12ClN3OS/c12-5-8-7-17-10(13-8)6-14-3-4-15(11(14)16)9-1-2-9/h3-4,7,9H,1-2,5-6H2
InChIKeyBNXFDGCLTXTOPV-UHFFFAOYSA-N
MW269.76 g/mol
LogP2.23
Rot. Bonds4

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

1-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl]-3-cyclopropylimidazol-2-one (PubChem CID 80581451) has the molecular formula C11H12ClN3OS and a molecular weight of 269.76 g/mol. Its IUPAC name is 1-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl]-3-cyclopropylimidazol-2-one.

Molecular Properties

Compound Name1-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl]-3-cyclopropylimidazol-2-one
PubChem CID80581451
Molecular FormulaC11H12ClN3OS
Molecular Weight269.76 g/mol
Exact Mass269.04
IUPAC Name1-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl]-3-cyclopropylimidazol-2-one
SMILESO=c1n(Cc2nc(CCl)cs2)ccn1C1CC1
InChIInChI=1S/C11H12ClN3OS/c12-5-8-7-17-10(13-8)6-14-3-4-15(11(14)16)9-1-2-9/h3-4,7,9H,1-2,5-6H2
InChIKeyBNXFDGCLTXTOPV-UHFFFAOYSA-N
XLogP2.23
TPSA39.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.76
LogP ≤ 52.23
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-(chloromethyl)-1,3-thiazol-2-yl]methyl]-3-propan-2-ylimidazol-2-one
CID 80581389
1-cyclopropyl-3-[(4-iodophenyl)methyl]imidazol-2-one
CID 80581973
2-[1-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl]piperidin-4-yl]acetamide
CID 54989002
1-[[2-(aminomethyl)-4-pyridinyl]methyl]-3-cyclopropylimidazol-2-one
CID 80579836
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
2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylmethyl)-4-(chloromethyl)-1,3-thiazole
CID 79943426
2-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 43320533
1-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl]piperidin-3-ol
CID 61435144
1-cyclopropyl-3-[(3,4-dimethylphenyl)methyl]imidazol-2-one
CID 116625498
1-[[2-(aminomethyl)-4-fluorophenyl]methyl]-3-cyclopropylimidazol-2-one
CID 80579713
2-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl]-1,2-thiazolidine 1,1-dioxide
CID 43620084

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl]-3-cyclopropylimidazol-2-one?
The IUPAC name of 1-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl]-3-cyclopropylimidazol-2-one (CID 80581451) is 1-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl]-3-cyclopropylimidazol-2-one.
What is the SMILES notation for 1-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl]-3-cyclopropylimidazol-2-one?
The canonical SMILES for 1-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl]-3-cyclopropylimidazol-2-one is O=c1n(Cc2nc(CCl)cs2)ccn1C1CC1.
What is the InChIKey of 1-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl]-3-cyclopropylimidazol-2-one?
The InChIKey is BNXFDGCLTXTOPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClN3OS/c12-5-8-7-17-10(13-8)6-14-3-4-15(11(14)16)9-1-2-9/h3-4,7,9H,1-2,5-6H2.
What are the key properties of 1-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl]-3-cyclopropylimidazol-2-one?
1-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl]-3-cyclopropylimidazol-2-one has a molecular weight of 269.76 g/mol, XLogP of 2.23, 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-cyclopropylimidazol-2-one is sourced from PubChem (CID 80581451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).