4-chloro-N-[6-(2-methoxyethoxy)-1,3-benzothiazol-2-yl]butanamide

C14H17ClN2O3S — CID 17244938

IUPAC4-chloro-N-[6-(2-methoxyethoxy)-1,3-benzothiazol-2-yl]butanamide
SMILESCOCCOc1ccc2nc(NC(=O)CCCCl)sc2c1
InChIInChI=1S/C14H17ClN2O3S/c1-19-7-8-20-10-4-5-11-12(9-10)21-14(16-11)17-13(18)3-2-6-15/h4-5,9H,2-3,6-8H2,1H3,(H,16,17,18)
InChIKeyDRRHAXMAGZMFIO-UHFFFAOYSA-N
MW328.82 g/mol
LogP3.28
Rot. Bonds8

About 4-chloro-N-[6-(2-methoxyethoxy)-1,3-benzothiazol-2-yl]butanamide

4-chloro-N-[6-(2-methoxyethoxy)-1,3-benzothiazol-2-yl]butanamide (PubChem CID 17244938) has the molecular formula C14H17ClN2O3S and a molecular weight of 328.82 g/mol. Its IUPAC name is 4-chloro-N-[6-(2-methoxyethoxy)-1,3-benzothiazol-2-yl]butanamide.

Molecular Properties

Compound Name4-chloro-N-[6-(2-methoxyethoxy)-1,3-benzothiazol-2-yl]butanamide
PubChem CID17244938
Molecular FormulaC14H17ClN2O3S
Molecular Weight328.82 g/mol
Exact Mass328.06
IUPAC Name4-chloro-N-[6-(2-methoxyethoxy)-1,3-benzothiazol-2-yl]butanamide
SMILESCOCCOc1ccc2nc(NC(=O)CCCCl)sc2c1
InChIInChI=1S/C14H17ClN2O3S/c1-19-7-8-20-10-4-5-11-12(9-10)21-14(16-11)17-13(18)3-2-6-15/h4-5,9H,2-3,6-8H2,1H3,(H,16,17,18)
InChIKeyDRRHAXMAGZMFIO-UHFFFAOYSA-N
XLogP3.28
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.82
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(6-chloro-1,3-benzothiazol-2-yl)-4-(4-methoxyphenoxy)butanamide
CID 108761865
4-chloro-N-[6-[(4-fluorophenyl)methoxy]-1,3-benzothiazol-2-yl]butanamide
CID 17244934
N-(6-chloro-1,3-benzothiazol-2-yl)-4-(4-chlorophenoxy)butanamide
CID 108761864
3-(4-chlorophenoxy)-N-(6-ethoxy-1,3-benzothiazol-2-yl)propanamide
CID 108747725
N-(6-chloro-1,3-benzothiazol-2-yl)-4-(4-methylphenoxy)butanamide
CID 108761854
5-bromo-N-(6-ethoxy-1,3-benzothiazol-2-yl)pentanamide
CID 107907240
methyl 4-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-4-oxobutanoate
CID 108747758
4-(4-tert-butylphenoxy)-N-(6-chloro-1,3-benzothiazol-2-yl)butanamide
CID 7942434
N-(6-methoxy-1,3-benzothiazol-2-yl)-4-(2-methylphenoxy)butanamide
CID 2238971
4-(4-bromophenoxy)-N-(6-methyl-1,3-benzothiazol-2-yl)butanamide
CID 7919920
4-(4-acetylphenoxy)-N-(6-methyl-1,3-benzothiazol-2-yl)butanamide
CID 2547257
N-(6-methoxy-1,3-benzothiazol-2-yl)-5-oxo-5-phenylpentanamide
CID 108807550

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[6-(2-methoxyethoxy)-1,3-benzothiazol-2-yl]butanamide?
The IUPAC name of 4-chloro-N-[6-(2-methoxyethoxy)-1,3-benzothiazol-2-yl]butanamide (CID 17244938) is 4-chloro-N-[6-(2-methoxyethoxy)-1,3-benzothiazol-2-yl]butanamide.
What is the SMILES notation for 4-chloro-N-[6-(2-methoxyethoxy)-1,3-benzothiazol-2-yl]butanamide?
The canonical SMILES for 4-chloro-N-[6-(2-methoxyethoxy)-1,3-benzothiazol-2-yl]butanamide is COCCOc1ccc2nc(NC(=O)CCCCl)sc2c1.
What is the InChIKey of 4-chloro-N-[6-(2-methoxyethoxy)-1,3-benzothiazol-2-yl]butanamide?
The InChIKey is DRRHAXMAGZMFIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN2O3S/c1-19-7-8-20-10-4-5-11-12(9-10)21-14(16-11)17-13(18)3-2-6-15/h4-5,9H,2-3,6-8H2,1H3,(H,16,17,18).
What are the key properties of 4-chloro-N-[6-(2-methoxyethoxy)-1,3-benzothiazol-2-yl]butanamide?
4-chloro-N-[6-(2-methoxyethoxy)-1,3-benzothiazol-2-yl]butanamide has a molecular weight of 328.82 g/mol, XLogP of 3.28, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[6-(2-methoxyethoxy)-1,3-benzothiazol-2-yl]butanamide is sourced from PubChem (CID 17244938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).