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

C20H21ClN2O2S — CID 18854021

IUPACN-(6-chloro-1,3-benzothiazol-2-yl)-4-hexoxybenzamide
SMILESCCCCCCOc1ccc(C(=O)Nc2nc3ccc(Cl)cc3s2)cc1
InChIInChI=1S/C20H21ClN2O2S/c1-2-3-4-5-12-25-16-9-6-14(7-10-16)19(24)23-20-22-17-11-8-15(21)13-18(17)26-20/h6-11,13H,2-5,12H2,1H3,(H,22,23,24)
InChIKeyHWUJGBUMWMFBEO-UHFFFAOYSA-N
MW388.92 g/mol
LogP6.16
Rot. Bonds8

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

N-(6-chloro-1,3-benzothiazol-2-yl)-4-hexoxybenzamide (PubChem CID 18854021) has the molecular formula C20H21ClN2O2S and a molecular weight of 388.92 g/mol. Its IUPAC name is N-(6-chloro-1,3-benzothiazol-2-yl)-4-hexoxybenzamide.

Molecular Properties

Compound NameN-(6-chloro-1,3-benzothiazol-2-yl)-4-hexoxybenzamide
PubChem CID18854021
Molecular FormulaC20H21ClN2O2S
Molecular Weight388.92 g/mol
Exact Mass388.10
IUPAC NameN-(6-chloro-1,3-benzothiazol-2-yl)-4-hexoxybenzamide
SMILESCCCCCCOc1ccc(C(=O)Nc2nc3ccc(Cl)cc3s2)cc1
InChIInChI=1S/C20H21ClN2O2S/c1-2-3-4-5-12-25-16-9-6-14(7-10-16)19(24)23-20-22-17-11-8-15(21)13-18(17)26-20/h6-11,13H,2-5,12H2,1H3,(H,22,23,24)
InChIKeyHWUJGBUMWMFBEO-UHFFFAOYSA-N
XLogP6.16
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.92
LogP ≤ 56.16
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-(5,6-dimethyl-1,3-benzothiazol-2-yl)-4-pentoxybenzamide
CID 41047701
N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-pentoxybenzamide
CID 42387687
ethyl 2-[(4-butoxybenzoyl)amino]-1,3-benzothiazole-6-carboxylate
CID 4106278
4-butoxy-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide
CID 3591335
4-propoxy-N-[2-[(4-propoxybenzoyl)amino]-1,3-benzothiazol-6-yl]benzamide
CID 5104279
4-chloro-N-(6-chloro-1,3-benzothiazol-2-yl)benzamide
CID 739315
4-methyl-N-(6-propoxy-1,3-benzothiazol-2-yl)benzamide
CID 19213723
N-(6-chloro-1,3-benzothiazol-2-yl)-4-(4-chlorophenoxy)butanamide
CID 108761864
3,5-dichloro-4-heptoxy-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide
CID 18854102
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
N-(5-nitro-1,3-benzothiazol-2-yl)-4-pentoxybenzamide
CID 16850487

Frequently Asked Questions

What is the IUPAC name of N-(6-chloro-1,3-benzothiazol-2-yl)-4-hexoxybenzamide?
The IUPAC name of N-(6-chloro-1,3-benzothiazol-2-yl)-4-hexoxybenzamide (CID 18854021) is N-(6-chloro-1,3-benzothiazol-2-yl)-4-hexoxybenzamide.
What is the SMILES notation for N-(6-chloro-1,3-benzothiazol-2-yl)-4-hexoxybenzamide?
The canonical SMILES for N-(6-chloro-1,3-benzothiazol-2-yl)-4-hexoxybenzamide is CCCCCCOc1ccc(C(=O)Nc2nc3ccc(Cl)cc3s2)cc1.
What is the InChIKey of N-(6-chloro-1,3-benzothiazol-2-yl)-4-hexoxybenzamide?
The InChIKey is HWUJGBUMWMFBEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN2O2S/c1-2-3-4-5-12-25-16-9-6-14(7-10-16)19(24)23-20-22-17-11-8-15(21)13-18(17)26-20/h6-11,13H,2-5,12H2,1H3,(H,22,23,24).
What are the key properties of N-(6-chloro-1,3-benzothiazol-2-yl)-4-hexoxybenzamide?
N-(6-chloro-1,3-benzothiazol-2-yl)-4-hexoxybenzamide has a molecular weight of 388.92 g/mol, XLogP of 6.16, 8 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-hexoxybenzamide is sourced from PubChem (CID 18854021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).