7-[4-(1,3-benzothiazol-2-yl)-3-chlorophenoxy]-N-hydroxyheptanamide

C20H21ClN2O3S — CID 171476890

IUPAC7-[4-(1,3-benzothiazol-2-yl)-3-chlorophenoxy]-N-hydroxyheptanamide
SMILESO=C(CCCCCCOc1ccc(-c2nc3ccccc3s2)c(Cl)c1)NO
InChIInChI=1S/C20H21ClN2O3S/c21-16-13-14(26-12-6-2-1-3-9-19(24)23-25)10-11-15(16)20-22-17-7-4-5-8-18(17)27-20/h4-5,7-8,10-11,13,25H,1-3,6,9,12H2,(H,23,24)
InChIKeyXQTVOXMEJYOBJL-UHFFFAOYSA-N
MW404.92 g/mol
LogP5.45
Rot. Bonds9

About 7-[4-(1,3-benzothiazol-2-yl)-3-chlorophenoxy]-N-hydroxyheptanamide

7-[4-(1,3-benzothiazol-2-yl)-3-chlorophenoxy]-N-hydroxyheptanamide (PubChem CID 171476890) has the molecular formula C20H21ClN2O3S and a molecular weight of 404.92 g/mol. Its IUPAC name is 7-[4-(1,3-benzothiazol-2-yl)-3-chlorophenoxy]-N-hydroxyheptanamide.

Molecular Properties

Compound Name7-[4-(1,3-benzothiazol-2-yl)-3-chlorophenoxy]-N-hydroxyheptanamide
PubChem CID171476890
Molecular FormulaC20H21ClN2O3S
Molecular Weight404.92 g/mol
Exact Mass404.10
IUPAC Name7-[4-(1,3-benzothiazol-2-yl)-3-chlorophenoxy]-N-hydroxyheptanamide
SMILESO=C(CCCCCCOc1ccc(-c2nc3ccccc3s2)c(Cl)c1)NO
InChIInChI=1S/C20H21ClN2O3S/c21-16-13-14(26-12-6-2-1-3-9-19(24)23-25)10-11-15(16)20-22-17-7-4-5-8-18(17)27-20/h4-5,7-8,10-11,13,25H,1-3,6,9,12H2,(H,23,24)
InChIKeyXQTVOXMEJYOBJL-UHFFFAOYSA-N
XLogP5.45
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.92
LogP ≤ 55.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-[4-(1,3-benzothiazol-2-yl)-3-fluorophenoxy]-N-hydroxypentanamide
CID 24772267
N-[4-(1,3-benzothiazol-2-yl)-3-chlorophenyl]-2-(4-methylphenoxy)acetamide
CID 2210345
N-[4-(1,3-benzothiazol-2-yl)-3-chlorophenyl]-2-(4-nitrophenoxy)acetamide
CID 2208872
N-[5-(1,3-benzothiazol-2-yl)-2,4-dichlorophenyl]-4-butoxybenzamide
CID 4233678
N-[5-(1,3-benzothiazol-2-yl)-2,4-dichlorophenyl]-2-(4-chlorophenoxy)acetamide
CID 5038970
N-[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]-2-(4-chlorophenoxy)acetamide
CID 1362904
N-(1,3-benzothiazol-2-ylmethyl)-4-(4-chloro-3-methylphenoxy)butanamide
CID 43003033
N-[5-(1,3-benzothiazol-2-yl)-2,4-dichlorophenyl]-2-(4-tert-butylphenoxy)acetamide
CID 3942758
N-[2-(1,3-benzothiazol-2-yl)phenyl]-2-(3-chlorophenoxy)acetamide
CID 42999622
2-[[2-(2-chlorophenyl)-1,3-benzothiazol-6-yl]oxy]ethanamine
CID 82190045
1-[4-(1,3-benzothiazol-2-yl)-3-chlorophenyl]-3-(2-ethoxyphenyl)urea
CID 50824816
N-(1,3-benzothiazol-2-yl)-4-(3-bromophenoxy)butanamide
CID 2677009

Frequently Asked Questions

What is the IUPAC name of 7-[4-(1,3-benzothiazol-2-yl)-3-chlorophenoxy]-N-hydroxyheptanamide?
The IUPAC name of 7-[4-(1,3-benzothiazol-2-yl)-3-chlorophenoxy]-N-hydroxyheptanamide (CID 171476890) is 7-[4-(1,3-benzothiazol-2-yl)-3-chlorophenoxy]-N-hydroxyheptanamide.
What is the SMILES notation for 7-[4-(1,3-benzothiazol-2-yl)-3-chlorophenoxy]-N-hydroxyheptanamide?
The canonical SMILES for 7-[4-(1,3-benzothiazol-2-yl)-3-chlorophenoxy]-N-hydroxyheptanamide is O=C(CCCCCCOc1ccc(-c2nc3ccccc3s2)c(Cl)c1)NO.
What is the InChIKey of 7-[4-(1,3-benzothiazol-2-yl)-3-chlorophenoxy]-N-hydroxyheptanamide?
The InChIKey is XQTVOXMEJYOBJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN2O3S/c21-16-13-14(26-12-6-2-1-3-9-19(24)23-25)10-11-15(16)20-22-17-7-4-5-8-18(17)27-20/h4-5,7-8,10-11,13,25H,1-3,6,9,12H2,(H,23,24).
What are the key properties of 7-[4-(1,3-benzothiazol-2-yl)-3-chlorophenoxy]-N-hydroxyheptanamide?
7-[4-(1,3-benzothiazol-2-yl)-3-chlorophenoxy]-N-hydroxyheptanamide has a molecular weight of 404.92 g/mol, XLogP of 5.45, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-(1,3-benzothiazol-2-yl)-3-chlorophenoxy]-N-hydroxyheptanamide is sourced from PubChem (CID 171476890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).