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

C15H12ClN3OS — CID 43320542

IUPAC1-[[3-[4-(chloromethyl)-1,3-thiazol-2-yl]phenyl]methyl]pyrimidin-2-one
SMILESO=c1ncccn1Cc1cccc(-c2nc(CCl)cs2)c1
InChIInChI=1S/C15H12ClN3OS/c16-8-13-10-21-14(18-13)12-4-1-3-11(7-12)9-19-6-2-5-17-15(19)20/h1-7,10H,8-9H2
InChIKeyMEBKAZAFMPCXSU-UHFFFAOYSA-N
MW317.80 g/mol
LogP3.15
Rot. Bonds4

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

1-[[3-[4-(chloromethyl)-1,3-thiazol-2-yl]phenyl]methyl]pyrimidin-2-one (PubChem CID 43320542) has the molecular formula C15H12ClN3OS and a molecular weight of 317.80 g/mol. Its IUPAC name is 1-[[3-[4-(chloromethyl)-1,3-thiazol-2-yl]phenyl]methyl]pyrimidin-2-one.

Molecular Properties

Compound Name1-[[3-[4-(chloromethyl)-1,3-thiazol-2-yl]phenyl]methyl]pyrimidin-2-one
PubChem CID43320542
Molecular FormulaC15H12ClN3OS
Molecular Weight317.80 g/mol
Exact Mass317.04
IUPAC Name1-[[3-[4-(chloromethyl)-1,3-thiazol-2-yl]phenyl]methyl]pyrimidin-2-one
SMILESO=c1ncccn1Cc1cccc(-c2nc(CCl)cs2)c1
InChIInChI=1S/C15H12ClN3OS/c16-8-13-10-21-14(18-13)12-4-1-3-11(7-12)9-19-6-2-5-17-15(19)20/h1-7,10H,8-9H2
InChIKeyMEBKAZAFMPCXSU-UHFFFAOYSA-N
XLogP3.15
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.80
LogP ≤ 53.15
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

4-[[3-[4-(chloromethyl)-1,3-thiazol-2-yl]phenyl]methyl]piperazin-2-one
CID 43320465
4-(chloromethyl)-2-[4-[(2-methylimidazol-1-yl)methyl]phenyl]-1,3-thiazole
CID 43320562
1-[[4-[4-(chloromethyl)-1,3-thiazol-2-yl]phenyl]methyl]-3-methylimidazol-2-one
CID 80580310
N-[[3-[4-(chloromethyl)-1,3-thiazol-2-yl]phenyl]methyl]-N,2-dimethylbutan-2-amine
CID 63965317
N-[[3-[4-(chloromethyl)-1,3-thiazol-2-yl]phenyl]methyl]-N-ethylcyclopropanamine
CID 43264408
4-(chloromethyl)-2-pyrimidin-2-yl-1,3-thiazole
CID 43622191
4-(chloromethyl)-2-[2-(pyrazol-1-ylmethyl)phenyl]-1,3-thiazole
CID 43138436
3-[[4-[4-(chloromethyl)-1,3-thiazol-2-yl]-2-fluorophenyl]methyl]-1,3-thiazol-2-one
CID 63312270
2-[2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]-N-[3-(pyrazol-1-ylmethyl)phenyl]acetamide
CID 46424002
[3-(4-propyl-1,3-thiazol-2-yl)phenyl]methanamine;hydrochloride
CID 120558535
4-[[4-[(3-chlorophenyl)methyl]piperazin-1-yl]methyl]-2-phenyl-1,3-thiazole
CID 22195276
4-(chloromethyl)-2-pyrazol-1-yl-1,3-thiazole
CID 71668962

Frequently Asked Questions

What is the IUPAC name of 1-[[3-[4-(chloromethyl)-1,3-thiazol-2-yl]phenyl]methyl]pyrimidin-2-one?
The IUPAC name of 1-[[3-[4-(chloromethyl)-1,3-thiazol-2-yl]phenyl]methyl]pyrimidin-2-one (CID 43320542) is 1-[[3-[4-(chloromethyl)-1,3-thiazol-2-yl]phenyl]methyl]pyrimidin-2-one.
What is the SMILES notation for 1-[[3-[4-(chloromethyl)-1,3-thiazol-2-yl]phenyl]methyl]pyrimidin-2-one?
The canonical SMILES for 1-[[3-[4-(chloromethyl)-1,3-thiazol-2-yl]phenyl]methyl]pyrimidin-2-one is O=c1ncccn1Cc1cccc(-c2nc(CCl)cs2)c1.
What is the InChIKey of 1-[[3-[4-(chloromethyl)-1,3-thiazol-2-yl]phenyl]methyl]pyrimidin-2-one?
The InChIKey is MEBKAZAFMPCXSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClN3OS/c16-8-13-10-21-14(18-13)12-4-1-3-11(7-12)9-19-6-2-5-17-15(19)20/h1-7,10H,8-9H2.
What are the key properties of 1-[[3-[4-(chloromethyl)-1,3-thiazol-2-yl]phenyl]methyl]pyrimidin-2-one?
1-[[3-[4-(chloromethyl)-1,3-thiazol-2-yl]phenyl]methyl]pyrimidin-2-one has a molecular weight of 317.80 g/mol, XLogP of 3.15, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-[4-(chloromethyl)-1,3-thiazol-2-yl]phenyl]methyl]pyrimidin-2-one is sourced from PubChem (CID 43320542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).