N-(6-chloro-1,3-benzothiazol-2-yl)-4-(4-methylphenoxy)butanamide

C18H17ClN2O2S — CID 108761854

IUPACN-(6-chloro-1,3-benzothiazol-2-yl)-4-(4-methylphenoxy)butanamide
SMILESCc1ccc(OCCCC(=O)Nc2nc3ccc(Cl)cc3s2)cc1
InChIInChI=1S/C18H17ClN2O2S/c1-12-4-7-14(8-5-12)23-10-2-3-17(22)21-18-20-15-9-6-13(19)11-16(15)24-18/h4-9,11H,2-3,10H2,1H3,(H,20,21,22)
InChIKeyNNZCQWPNQLEYJZ-UHFFFAOYSA-N
MW360.87 g/mol
LogP5.06
Rot. Bonds6

About N-(6-chloro-1,3-benzothiazol-2-yl)-4-(4-methylphenoxy)butanamide

N-(6-chloro-1,3-benzothiazol-2-yl)-4-(4-methylphenoxy)butanamide (PubChem CID 108761854) has the molecular formula C18H17ClN2O2S and a molecular weight of 360.87 g/mol. Its IUPAC name is N-(6-chloro-1,3-benzothiazol-2-yl)-4-(4-methylphenoxy)butanamide.

Molecular Properties

Compound NameN-(6-chloro-1,3-benzothiazol-2-yl)-4-(4-methylphenoxy)butanamide
PubChem CID108761854
Molecular FormulaC18H17ClN2O2S
Molecular Weight360.87 g/mol
Exact Mass360.07
IUPAC NameN-(6-chloro-1,3-benzothiazol-2-yl)-4-(4-methylphenoxy)butanamide
SMILESCc1ccc(OCCCC(=O)Nc2nc3ccc(Cl)cc3s2)cc1
InChIInChI=1S/C18H17ClN2O2S/c1-12-4-7-14(8-5-12)23-10-2-3-17(22)21-18-20-15-9-6-13(19)11-16(15)24-18/h4-9,11H,2-3,10H2,1H3,(H,20,21,22)
InChIKeyNNZCQWPNQLEYJZ-UHFFFAOYSA-N
XLogP5.06
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.87
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(6-chloro-1,3-benzothiazol-2-yl)-4-(4-chlorophenoxy)butanamide
CID 108761864
N-(6-chloro-1,3-benzothiazol-2-yl)-4-(4-methoxyphenoxy)butanamide
CID 108761865
4-(4-tert-butylphenoxy)-N-(6-chloro-1,3-benzothiazol-2-yl)butanamide
CID 7942434
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
3-(4-chlorophenoxy)-N-(6-ethoxy-1,3-benzothiazol-2-yl)propanamide
CID 108747725
N-(6-ethyl-1,3-benzothiazol-2-yl)-3-(4-methylphenoxy)propanamide
CID 108802853
6-[(6-chloro-1,3-benzothiazol-2-yl)amino]-6-oxohexanoic acid
CID 43529458
N-(6-chloro-1,3-benzothiazol-2-yl)-2-[4-(3-methylbutoxy)phenoxy]acetamide
CID 4732911
N-(6-chloro-1,3-benzothiazol-2-yl)-2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]acetamide
CID 27872219
4-chloro-N-[6-(2-methoxyethoxy)-1,3-benzothiazol-2-yl]butanamide
CID 17244938
N-(6-chloro-1,3-benzothiazol-2-yl)-4-hexoxybenzamide
CID 18854021

Frequently Asked Questions

What is the IUPAC name of N-(6-chloro-1,3-benzothiazol-2-yl)-4-(4-methylphenoxy)butanamide?
The IUPAC name of N-(6-chloro-1,3-benzothiazol-2-yl)-4-(4-methylphenoxy)butanamide (CID 108761854) is N-(6-chloro-1,3-benzothiazol-2-yl)-4-(4-methylphenoxy)butanamide.
What is the SMILES notation for N-(6-chloro-1,3-benzothiazol-2-yl)-4-(4-methylphenoxy)butanamide?
The canonical SMILES for N-(6-chloro-1,3-benzothiazol-2-yl)-4-(4-methylphenoxy)butanamide is Cc1ccc(OCCCC(=O)Nc2nc3ccc(Cl)cc3s2)cc1.
What is the InChIKey of N-(6-chloro-1,3-benzothiazol-2-yl)-4-(4-methylphenoxy)butanamide?
The InChIKey is NNZCQWPNQLEYJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN2O2S/c1-12-4-7-14(8-5-12)23-10-2-3-17(22)21-18-20-15-9-6-13(19)11-16(15)24-18/h4-9,11H,2-3,10H2,1H3,(H,20,21,22).
What are the key properties of N-(6-chloro-1,3-benzothiazol-2-yl)-4-(4-methylphenoxy)butanamide?
N-(6-chloro-1,3-benzothiazol-2-yl)-4-(4-methylphenoxy)butanamide has a molecular weight of 360.87 g/mol, XLogP of 5.06, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-chloro-1,3-benzothiazol-2-yl)-4-(4-methylphenoxy)butanamide is sourced from PubChem (CID 108761854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).