5-bromo-N-(6-butyl-1,3-benzothiazol-2-yl)-2-methoxy-3-methylbenzamide

C20H21BrN2O2S — CID 4000275

IUPAC5-bromo-N-(6-butyl-1,3-benzothiazol-2-yl)-2-methoxy-3-methylbenzamide
SMILESCCCCc1ccc2nc(NC(=O)c3cc(Br)cc(C)c3OC)sc2c1
InChIInChI=1S/C20H21BrN2O2S/c1-4-5-6-13-7-8-16-17(10-13)26-20(22-16)23-19(24)15-11-14(21)9-12(2)18(15)25-3/h7-11H,4-6H2,1-3H3,(H,22,23,24)
InChIKeyCBMFGGYHEVDAKR-UHFFFAOYSA-N
MW433.37 g/mol
LogP5.97
Rot. Bonds6

About 5-bromo-N-(6-butyl-1,3-benzothiazol-2-yl)-2-methoxy-3-methylbenzamide

5-bromo-N-(6-butyl-1,3-benzothiazol-2-yl)-2-methoxy-3-methylbenzamide (PubChem CID 4000275) has the molecular formula C20H21BrN2O2S and a molecular weight of 433.37 g/mol. Its IUPAC name is 5-bromo-N-(6-butyl-1,3-benzothiazol-2-yl)-2-methoxy-3-methylbenzamide.

Molecular Properties

Compound Name5-bromo-N-(6-butyl-1,3-benzothiazol-2-yl)-2-methoxy-3-methylbenzamide
PubChem CID4000275
Molecular FormulaC20H21BrN2O2S
Molecular Weight433.37 g/mol
Exact Mass432.05
IUPAC Name5-bromo-N-(6-butyl-1,3-benzothiazol-2-yl)-2-methoxy-3-methylbenzamide
SMILESCCCCc1ccc2nc(NC(=O)c3cc(Br)cc(C)c3OC)sc2c1
InChIInChI=1S/C20H21BrN2O2S/c1-4-5-6-13-7-8-16-17(10-13)26-20(22-16)23-19(24)15-11-14(21)9-12(2)18(15)25-3/h7-11H,4-6H2,1-3H3,(H,22,23,24)
InChIKeyCBMFGGYHEVDAKR-UHFFFAOYSA-N
XLogP5.97
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.37
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-bromo-N-(6-chloro-1,3-benzothiazol-2-yl)-2-methoxy-3-methylbenzamide
CID 3528425
methyl N-[2-[(6-butyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]carbamate
CID 60529886
N-(6-butyl-1,3-benzothiazol-2-yl)-1-methyl-2-oxoquinoline-4-carboxamide
CID 55756121
N-[2-[(6-butyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]-2-methylbenzamide
CID 55370141
(E)-3-(5-bromo-2-methoxyphenyl)-N-(6-butyl-1,3-benzothiazol-2-yl)prop-2-enamide
CID 6287988
N-[(6-butyl-1,3-benzothiazol-2-yl)carbamothioyl]-3-methylbenzamide
CID 5175386
2-bromo-N-(6-butyl-1,3-benzothiazol-2-yl)-3-methylbutanamide
CID 17244883
N-[2-(butanoylamino)-1,3-benzothiazol-6-yl]-2-methoxy-3-methylbenzamide
CID 19629659
N-[6-[3-(4-bromo-2-methylanilino)-3-oxopropyl]-1,3-benzothiazol-2-yl]butanamide
CID 46289504
N-(6-ethyl-1,3-benzothiazol-2-yl)-2,4,5-trimethoxybenzamide
CID 2452584
propan-2-yl 2-[(3,5-dibromo-2-methoxybenzoyl)amino]-1,3-benzothiazole-6-carboxylate
CID 17128254
N-(6-butyl-1,3-benzothiazol-2-yl)-2-(4-ethylphenoxy)acetamide
CID 5162221

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-(6-butyl-1,3-benzothiazol-2-yl)-2-methoxy-3-methylbenzamide?
The IUPAC name of 5-bromo-N-(6-butyl-1,3-benzothiazol-2-yl)-2-methoxy-3-methylbenzamide (CID 4000275) is 5-bromo-N-(6-butyl-1,3-benzothiazol-2-yl)-2-methoxy-3-methylbenzamide.
What is the SMILES notation for 5-bromo-N-(6-butyl-1,3-benzothiazol-2-yl)-2-methoxy-3-methylbenzamide?
The canonical SMILES for 5-bromo-N-(6-butyl-1,3-benzothiazol-2-yl)-2-methoxy-3-methylbenzamide is CCCCc1ccc2nc(NC(=O)c3cc(Br)cc(C)c3OC)sc2c1.
What is the InChIKey of 5-bromo-N-(6-butyl-1,3-benzothiazol-2-yl)-2-methoxy-3-methylbenzamide?
The InChIKey is CBMFGGYHEVDAKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrN2O2S/c1-4-5-6-13-7-8-16-17(10-13)26-20(22-16)23-19(24)15-11-14(21)9-12(2)18(15)25-3/h7-11H,4-6H2,1-3H3,(H,22,23,24).
What are the key properties of 5-bromo-N-(6-butyl-1,3-benzothiazol-2-yl)-2-methoxy-3-methylbenzamide?
5-bromo-N-(6-butyl-1,3-benzothiazol-2-yl)-2-methoxy-3-methylbenzamide has a molecular weight of 433.37 g/mol, XLogP of 5.97, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-(6-butyl-1,3-benzothiazol-2-yl)-2-methoxy-3-methylbenzamide is sourced from PubChem (CID 4000275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).