3-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-(thiadiazol-5-yl)benzamide

C13H9ClN4OS2 — CID 114913575

IUPAC3-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-(thiadiazol-5-yl)benzamide
SMILESO=C(Nc1cnns1)c1cccc(-c2nc(CCl)cs2)c1
InChIInChI=1S/C13H9ClN4OS2/c14-5-10-7-20-13(16-10)9-3-1-2-8(4-9)12(19)17-11-6-15-18-21-11/h1-4,6-7H,5H2,(H,17,19)
InChIKeyDRWHIYAHIRJWBG-UHFFFAOYSA-N
MW336.83 g/mol
LogP3.65
Rot. Bonds4

About 3-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-(thiadiazol-5-yl)benzamide

3-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-(thiadiazol-5-yl)benzamide (PubChem CID 114913575) has the molecular formula C13H9ClN4OS2 and a molecular weight of 336.83 g/mol. Its IUPAC name is 3-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-(thiadiazol-5-yl)benzamide.

Molecular Properties

Compound Name3-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-(thiadiazol-5-yl)benzamide
PubChem CID114913575
Molecular FormulaC13H9ClN4OS2
Molecular Weight336.83 g/mol
Exact Mass335.99
IUPAC Name3-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-(thiadiazol-5-yl)benzamide
SMILESO=C(Nc1cnns1)c1cccc(-c2nc(CCl)cs2)c1
InChIInChI=1S/C13H9ClN4OS2/c14-5-10-7-20-13(16-10)9-3-1-2-8(4-9)12(19)17-11-6-15-18-21-11/h1-4,6-7H,5H2,(H,17,19)
InChIKeyDRWHIYAHIRJWBG-UHFFFAOYSA-N
XLogP3.65
TPSA67.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.83
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-(thiadiazol-5-yl)benzamide
CID 114913573
methyl 2-[[3-[4-(chloromethyl)-1,3-thiazol-2-yl]benzoyl]amino]acetate
CID 43320084
3-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-(2-methoxyethyl)benzamide
CID 43319999
3-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-(1-hydroxypropan-2-yl)-N-methylbenzamide
CID 104553239
4-(thiadiazol-5-ylcarbamoyl)pyridine-2-carboxylic acid
CID 114913611
N'-[2-(2-phenyl-1,3-thiazol-4-yl)acetyl]benzohydrazide
CID 4800325
1-[2-(3-chlorophenyl)-1,3-thiazol-4-yl]propan-2-one
CID 115089439
2-chloro-6-hydrazinyl-N-(thiadiazol-5-yl)pyridine-4-carboxamide
CID 114914433
3-chloro-N-(thiadiazol-5-ylcarbamoyl)propanamide
CID 107649871
[2-[3-[4-(hydroxymethyl)-1,3-thiazol-2-yl]phenyl]-1,3-thiazol-4-yl]methanol
CID 10828361
N-(3,4-dimethoxyphenyl)-3-(4-methyl-1,3-thiazol-2-yl)benzamide
CID 110356068
4-[4-(chloromethyl)-1,3-thiazol-2-yl]-N',N'-dimethylbenzohydrazide
CID 83020344

Frequently Asked Questions

What is the IUPAC name of 3-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-(thiadiazol-5-yl)benzamide?
The IUPAC name of 3-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-(thiadiazol-5-yl)benzamide (CID 114913575) is 3-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-(thiadiazol-5-yl)benzamide.
What is the SMILES notation for 3-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-(thiadiazol-5-yl)benzamide?
The canonical SMILES for 3-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-(thiadiazol-5-yl)benzamide is O=C(Nc1cnns1)c1cccc(-c2nc(CCl)cs2)c1.
What is the InChIKey of 3-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-(thiadiazol-5-yl)benzamide?
The InChIKey is DRWHIYAHIRJWBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClN4OS2/c14-5-10-7-20-13(16-10)9-3-1-2-8(4-9)12(19)17-11-6-15-18-21-11/h1-4,6-7H,5H2,(H,17,19).
What are the key properties of 3-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-(thiadiazol-5-yl)benzamide?
3-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-(thiadiazol-5-yl)benzamide has a molecular weight of 336.83 g/mol, XLogP of 3.65, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-(thiadiazol-5-yl)benzamide is sourced from PubChem (CID 114913575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).