4-[[2-(chloromethyl)-5-fluoro-6-methoxybenzimidazol-1-yl]methyl]-3H-1,3-thiazol-2-one

C13H11ClFN3O2S — CID 106382671

IUPAC4-[[2-(chloromethyl)-5-fluoro-6-methoxybenzimidazol-1-yl]methyl]-3H-1,3-thiazol-2-one
SMILESCOc1cc2c(cc1F)nc(CCl)n2Cc1csc(=O)[nH]1
InChIInChI=1S/C13H11ClFN3O2S/c1-20-11-3-10-9(2-8(11)15)17-12(4-14)18(10)5-7-6-21-13(19)16-7/h2-3,6H,4-5H2,1H3,(H,16,19)
InChIKeyGCPZESUFUVOQRD-UHFFFAOYSA-N
MW327.77 g/mol
LogP2.72
Rot. Bonds4

About 4-[[2-(chloromethyl)-5-fluoro-6-methoxybenzimidazol-1-yl]methyl]-3H-1,3-thiazol-2-one

4-[[2-(chloromethyl)-5-fluoro-6-methoxybenzimidazol-1-yl]methyl]-3H-1,3-thiazol-2-one (PubChem CID 106382671) has the molecular formula C13H11ClFN3O2S and a molecular weight of 327.77 g/mol. Its IUPAC name is 4-[[2-(chloromethyl)-5-fluoro-6-methoxybenzimidazol-1-yl]methyl]-3H-1,3-thiazol-2-one.

Molecular Properties

Compound Name4-[[2-(chloromethyl)-5-fluoro-6-methoxybenzimidazol-1-yl]methyl]-3H-1,3-thiazol-2-one
PubChem CID106382671
Molecular FormulaC13H11ClFN3O2S
Molecular Weight327.77 g/mol
Exact Mass327.02
IUPAC Name4-[[2-(chloromethyl)-5-fluoro-6-methoxybenzimidazol-1-yl]methyl]-3H-1,3-thiazol-2-one
SMILESCOc1cc2c(cc1F)nc(CCl)n2Cc1csc(=O)[nH]1
InChIInChI=1S/C13H11ClFN3O2S/c1-20-11-3-10-9(2-8(11)15)17-12(4-14)18(10)5-7-6-21-13(19)16-7/h2-3,6H,4-5H2,1H3,(H,16,19)
InChIKeyGCPZESUFUVOQRD-UHFFFAOYSA-N
XLogP2.72
TPSA59.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.77
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(chloromethyl)-5-fluoro-6-methoxy-1-[(5-methylfuran-2-yl)methyl]benzimidazole
CID 63599148
2-(chloromethyl)-5-fluoro-6-methoxy-1-pentylbenzimidazole
CID 63598932
1-[2-(chloromethyl)-5-fluoro-6-methoxybenzimidazol-1-yl]-N,N-dimethylpropan-2-amine
CID 63598965
ethyl 2-[2-(chloromethyl)-5-fluoro-6-methoxybenzimidazol-1-yl]acetate
CID 63599125
2-(chloromethyl)-5-fluoro-6-methoxy-1-(2-thiophen-2-ylethyl)benzimidazole
CID 63598420
4-[2-[2-(chloromethyl)-5-fluoro-6-methoxybenzimidazol-1-yl]ethyl]-1,3-thiazole
CID 63825170
2-(chloromethyl)-5-fluoro-6-methoxy-1-(3-methylsulfanylpropyl)benzimidazole
CID 63959546
2-(chloromethyl)-5-fluoro-6-methoxy-1-[2-(2-methoxyethoxy)ethyl]benzimidazole
CID 63598961
2-(2-chloroethyl)-3-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]benzimidazole-5-carbonitrile
CID 106382656
2-(2-chloroethyl)-5-fluoro-6-methoxy-1-(thiophen-3-ylmethyl)benzimidazole
CID 63599156
4-[[2-(chloromethyl)imidazo[4,5-b]pyridin-3-yl]methyl]-3H-1,3-thiazol-2-one
CID 106382615
4-[[2-(2-chloroethyl)-6,7-difluorobenzimidazol-1-yl]methyl]-3H-1,3-thiazol-2-one
CID 106382624

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(chloromethyl)-5-fluoro-6-methoxybenzimidazol-1-yl]methyl]-3H-1,3-thiazol-2-one?
The IUPAC name of 4-[[2-(chloromethyl)-5-fluoro-6-methoxybenzimidazol-1-yl]methyl]-3H-1,3-thiazol-2-one (CID 106382671) is 4-[[2-(chloromethyl)-5-fluoro-6-methoxybenzimidazol-1-yl]methyl]-3H-1,3-thiazol-2-one.
What is the SMILES notation for 4-[[2-(chloromethyl)-5-fluoro-6-methoxybenzimidazol-1-yl]methyl]-3H-1,3-thiazol-2-one?
The canonical SMILES for 4-[[2-(chloromethyl)-5-fluoro-6-methoxybenzimidazol-1-yl]methyl]-3H-1,3-thiazol-2-one is COc1cc2c(cc1F)nc(CCl)n2Cc1csc(=O)[nH]1.
What is the InChIKey of 4-[[2-(chloromethyl)-5-fluoro-6-methoxybenzimidazol-1-yl]methyl]-3H-1,3-thiazol-2-one?
The InChIKey is GCPZESUFUVOQRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClFN3O2S/c1-20-11-3-10-9(2-8(11)15)17-12(4-14)18(10)5-7-6-21-13(19)16-7/h2-3,6H,4-5H2,1H3,(H,16,19).
What are the key properties of 4-[[2-(chloromethyl)-5-fluoro-6-methoxybenzimidazol-1-yl]methyl]-3H-1,3-thiazol-2-one?
4-[[2-(chloromethyl)-5-fluoro-6-methoxybenzimidazol-1-yl]methyl]-3H-1,3-thiazol-2-one has a molecular weight of 327.77 g/mol, XLogP of 2.72, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(chloromethyl)-5-fluoro-6-methoxybenzimidazol-1-yl]methyl]-3H-1,3-thiazol-2-one is sourced from PubChem (CID 106382671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).