N-[2-(1,3-benzothiazol-2-ylmethoxymethyl)-5-methylphenyl]-2-chloroacetamide

C18H17ClN2O2S — CID 155581512

IUPACN-[2-(1,3-benzothiazol-2-ylmethoxymethyl)-5-methylphenyl]-2-chloroacetamide
SMILESCc1ccc(COCc2nc3ccccc3s2)c(NC(=O)CCl)c1
InChIInChI=1S/C18H17ClN2O2S/c1-12-6-7-13(15(8-12)20-17(22)9-19)10-23-11-18-21-14-4-2-3-5-16(14)24-18/h2-8H,9-11H2,1H3,(H,20,22)
InChIKeyDAWZISSHJQPGEC-UHFFFAOYSA-N
MW360.87 g/mol
LogP4.50
Rot. Bonds6

About N-[2-(1,3-benzothiazol-2-ylmethoxymethyl)-5-methylphenyl]-2-chloroacetamide

N-[2-(1,3-benzothiazol-2-ylmethoxymethyl)-5-methylphenyl]-2-chloroacetamide (PubChem CID 155581512) has the molecular formula C18H17ClN2O2S and a molecular weight of 360.87 g/mol. Its IUPAC name is N-[2-(1,3-benzothiazol-2-ylmethoxymethyl)-5-methylphenyl]-2-chloroacetamide.

Molecular Properties

Compound NameN-[2-(1,3-benzothiazol-2-ylmethoxymethyl)-5-methylphenyl]-2-chloroacetamide
PubChem CID155581512
Molecular FormulaC18H17ClN2O2S
Molecular Weight360.87 g/mol
Exact Mass360.07
IUPAC NameN-[2-(1,3-benzothiazol-2-ylmethoxymethyl)-5-methylphenyl]-2-chloroacetamide
SMILESCc1ccc(COCc2nc3ccccc3s2)c(NC(=O)CCl)c1
InChIInChI=1S/C18H17ClN2O2S/c1-12-6-7-13(15(8-12)20-17(22)9-19)10-23-11-18-21-14-4-2-3-5-16(14)24-18/h2-8H,9-11H2,1H3,(H,20,22)
InChIKeyDAWZISSHJQPGEC-UHFFFAOYSA-N
XLogP4.50
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.87
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(1,3-benzothiazol-2-yl)-N-(2-fluoro-5-methylphenyl)propanamide
CID 17493962
N'-[2-(1,3-benzothiazol-2-ylmethoxy)acetyl]-2-(2,4-dimethylanilino)acetohydrazide
CID 9273392
5-(1,3-benzothiazol-2-yl)-N-(2,5-dimethylphenyl)pentanamide
CID 40710369
N-[3-[[2-(1,3-benzothiazol-2-ylmethoxy)acetyl]amino]-4-methylphenyl]propanamide
CID 46467466
2-chloro-N-[2-[(2-chloro-2,2-difluoroethoxy)methyl]-5-methylphenyl]acetamide
CID 155580465
2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-(2-methoxy-5-methylphenyl)acetamide
CID 8801587
1,3-benzothiazol-2-ylmethyl N-(4-methylphenyl)carbamate
CID 2121682
2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-(2-fluoro-4-methylphenyl)acetamide
CID 8802197
(2R)-2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-(2,5-dimethylphenyl)-2-phenylacetamide
CID 8801958
3-[2-(1,3-benzothiazol-2-ylmethoxymethyl)-5-methylphenyl]-2-imino-1,3-thiazolidin-4-one
CID 155580514
N'-[2-(1,3-benzothiazol-2-ylmethoxy)acetyl]-2-(3,5-dimethylpyrazol-1-yl)acetohydrazide
CID 9425052
2-(1,3-benzothiazol-2-ylmethoxy)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]acetamide
CID 24673136

Frequently Asked Questions

What is the IUPAC name of N-[2-(1,3-benzothiazol-2-ylmethoxymethyl)-5-methylphenyl]-2-chloroacetamide?
The IUPAC name of N-[2-(1,3-benzothiazol-2-ylmethoxymethyl)-5-methylphenyl]-2-chloroacetamide (CID 155581512) is N-[2-(1,3-benzothiazol-2-ylmethoxymethyl)-5-methylphenyl]-2-chloroacetamide.
What is the SMILES notation for N-[2-(1,3-benzothiazol-2-ylmethoxymethyl)-5-methylphenyl]-2-chloroacetamide?
The canonical SMILES for N-[2-(1,3-benzothiazol-2-ylmethoxymethyl)-5-methylphenyl]-2-chloroacetamide is Cc1ccc(COCc2nc3ccccc3s2)c(NC(=O)CCl)c1.
What is the InChIKey of N-[2-(1,3-benzothiazol-2-ylmethoxymethyl)-5-methylphenyl]-2-chloroacetamide?
The InChIKey is DAWZISSHJQPGEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN2O2S/c1-12-6-7-13(15(8-12)20-17(22)9-19)10-23-11-18-21-14-4-2-3-5-16(14)24-18/h2-8H,9-11H2,1H3,(H,20,22).
What are the key properties of N-[2-(1,3-benzothiazol-2-ylmethoxymethyl)-5-methylphenyl]-2-chloroacetamide?
N-[2-(1,3-benzothiazol-2-ylmethoxymethyl)-5-methylphenyl]-2-chloroacetamide has a molecular weight of 360.87 g/mol, XLogP of 4.50, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,3-benzothiazol-2-ylmethoxymethyl)-5-methylphenyl]-2-chloroacetamide is sourced from PubChem (CID 155581512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).