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

C20H21ClN2O2S — CID 42387687

IUPACN-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-pentoxybenzamide
SMILESCCCCCOc1ccc(C(=O)Nc2nc3c(C)cc(Cl)cc3s2)cc1
InChIInChI=1S/C20H21ClN2O2S/c1-3-4-5-10-25-16-8-6-14(7-9-16)19(24)23-20-22-18-13(2)11-15(21)12-17(18)26-20/h6-9,11-12H,3-5,10H2,1-2H3,(H,22,23,24)
InChIKeyQFKVYGFHBASCMQ-UHFFFAOYSA-N
MW388.92 g/mol
LogP6.08
Rot. Bonds7

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

N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-pentoxybenzamide (PubChem CID 42387687) has the molecular formula C20H21ClN2O2S and a molecular weight of 388.92 g/mol. Its IUPAC name is N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-pentoxybenzamide.

Molecular Properties

Compound NameN-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-pentoxybenzamide
PubChem CID42387687
Molecular FormulaC20H21ClN2O2S
Molecular Weight388.92 g/mol
Exact Mass388.10
IUPAC NameN-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-pentoxybenzamide
SMILESCCCCCOc1ccc(C(=O)Nc2nc3c(C)cc(Cl)cc3s2)cc1
InChIInChI=1S/C20H21ClN2O2S/c1-3-4-5-10-25-16-8-6-14(7-9-16)19(24)23-20-22-18-13(2)11-15(21)12-17(18)26-20/h6-9,11-12H,3-5,10H2,1-2H3,(H,22,23,24)
InChIKeyQFKVYGFHBASCMQ-UHFFFAOYSA-N
XLogP6.08
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.92
LogP ≤ 56.08
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-hexoxybenzamide
CID 18854021
N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-4-pentoxybenzamide
CID 41047701
4-butoxy-N-(4,5-dichloro-1,3-benzothiazol-2-yl)benzamide
CID 40605559
N-(4-ethyl-1,3-benzothiazol-2-yl)-4-pentoxybenzamide
CID 41235388
4-[butyl(ethyl)sulfamoyl]-N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)benzamide
CID 4058144
3,5-dichloro-N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)benzamide
CID 42387615
N-(4-bromo-1,3-benzothiazol-2-yl)-4-pentoxybenzamide
CID 41235389
ethyl 2-[(4-butoxybenzoyl)amino]-1,3-benzothiazole-6-carboxylate
CID 4106278
N-(3,5-dichlorophenyl)-4-hexoxybenzamide
CID 4933557
N-(3,5-dichlorophenyl)-4-heptoxybenzamide
CID 4950610
N-(5-nitro-1,3-benzothiazol-2-yl)-4-pentoxybenzamide
CID 16850487
3-butoxy-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)benzamide
CID 3483911

Frequently Asked Questions

What is the IUPAC name of N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-pentoxybenzamide?
The IUPAC name of N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-pentoxybenzamide (CID 42387687) is N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-pentoxybenzamide.
What is the SMILES notation for N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-pentoxybenzamide?
The canonical SMILES for N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-pentoxybenzamide is CCCCCOc1ccc(C(=O)Nc2nc3c(C)cc(Cl)cc3s2)cc1.
What is the InChIKey of N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-pentoxybenzamide?
The InChIKey is QFKVYGFHBASCMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN2O2S/c1-3-4-5-10-25-16-8-6-14(7-9-16)19(24)23-20-22-18-13(2)11-15(21)12-17(18)26-20/h6-9,11-12H,3-5,10H2,1-2H3,(H,22,23,24).
What are the key properties of N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-pentoxybenzamide?
N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-pentoxybenzamide has a molecular weight of 388.92 g/mol, XLogP of 6.08, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-pentoxybenzamide is sourced from PubChem (CID 42387687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).