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

C15H14ClN3OS — CID 80580310

IUPAC1-[[4-[4-(chloromethyl)-1,3-thiazol-2-yl]phenyl]methyl]-3-methylimidazol-2-one
SMILESCn1ccn(Cc2ccc(-c3nc(CCl)cs3)cc2)c1=O
InChIInChI=1S/C15H14ClN3OS/c1-18-6-7-19(15(18)20)9-11-2-4-12(5-3-11)14-17-13(8-16)10-21-14/h2-7,10H,8-9H2,1H3
InChIKeyQSADRVRMSVVXTC-UHFFFAOYSA-N
MW319.82 g/mol
LogP3.10
Rot. Bonds4

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

1-[[4-[4-(chloromethyl)-1,3-thiazol-2-yl]phenyl]methyl]-3-methylimidazol-2-one (PubChem CID 80580310) has the molecular formula C15H14ClN3OS and a molecular weight of 319.82 g/mol. Its IUPAC name is 1-[[4-[4-(chloromethyl)-1,3-thiazol-2-yl]phenyl]methyl]-3-methylimidazol-2-one.

Molecular Properties

Compound Name1-[[4-[4-(chloromethyl)-1,3-thiazol-2-yl]phenyl]methyl]-3-methylimidazol-2-one
PubChem CID80580310
Molecular FormulaC15H14ClN3OS
Molecular Weight319.82 g/mol
Exact Mass319.05
IUPAC Name1-[[4-[4-(chloromethyl)-1,3-thiazol-2-yl]phenyl]methyl]-3-methylimidazol-2-one
SMILESCn1ccn(Cc2ccc(-c3nc(CCl)cs3)cc2)c1=O
InChIInChI=1S/C15H14ClN3OS/c1-18-6-7-19(15(18)20)9-11-2-4-12(5-3-11)14-17-13(8-16)10-21-14/h2-7,10H,8-9H2,1H3
InChIKeyQSADRVRMSVVXTC-UHFFFAOYSA-N
XLogP3.10
TPSA39.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.82
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-[4-(chloromethyl)-1,3-thiazol-2-yl]phenyl]methyl]-3-methylimidazol-2-one?
The IUPAC name of 1-[[4-[4-(chloromethyl)-1,3-thiazol-2-yl]phenyl]methyl]-3-methylimidazol-2-one (CID 80580310) is 1-[[4-[4-(chloromethyl)-1,3-thiazol-2-yl]phenyl]methyl]-3-methylimidazol-2-one.
What is the SMILES notation for 1-[[4-[4-(chloromethyl)-1,3-thiazol-2-yl]phenyl]methyl]-3-methylimidazol-2-one?
The canonical SMILES for 1-[[4-[4-(chloromethyl)-1,3-thiazol-2-yl]phenyl]methyl]-3-methylimidazol-2-one is Cn1ccn(Cc2ccc(-c3nc(CCl)cs3)cc2)c1=O.
What is the InChIKey of 1-[[4-[4-(chloromethyl)-1,3-thiazol-2-yl]phenyl]methyl]-3-methylimidazol-2-one?
The InChIKey is QSADRVRMSVVXTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClN3OS/c1-18-6-7-19(15(18)20)9-11-2-4-12(5-3-11)14-17-13(8-16)10-21-14/h2-7,10H,8-9H2,1H3.
What are the key properties of 1-[[4-[4-(chloromethyl)-1,3-thiazol-2-yl]phenyl]methyl]-3-methylimidazol-2-one?
1-[[4-[4-(chloromethyl)-1,3-thiazol-2-yl]phenyl]methyl]-3-methylimidazol-2-one has a molecular weight of 319.82 g/mol, XLogP of 3.10, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[4-(chloromethyl)-1,3-thiazol-2-yl]phenyl]methyl]-3-methylimidazol-2-one is sourced from PubChem (CID 80580310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).