N-[6-bromo-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-2,2-dimethylpropanamide

C16H21BrN2O2S — CID 4525436

IUPACN-[6-bromo-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-2,2-dimethylpropanamide
SMILESCCOCCn1/c(=N/C(=O)C(C)(C)C)sc2cc(Br)ccc21
InChIInChI=1S/C16H21BrN2O2S/c1-5-21-9-8-19-12-7-6-11(17)10-13(12)22-15(19)18-14(20)16(2,3)4/h6-7,10H,5,8-9H2,1-4H3/b18-15-
InChIKeySAUMADNGFAGPHQ-SDXDJHTJSA-N
MW385.33 g/mol
LogP3.98
Rot. Bonds4

About N-[6-bromo-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-2,2-dimethylpropanamide

N-[6-bromo-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-2,2-dimethylpropanamide (PubChem CID 4525436) has the molecular formula C16H21BrN2O2S and a molecular weight of 385.33 g/mol. Its IUPAC name is N-[6-bromo-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-2,2-dimethylpropanamide.

Molecular Properties

Compound NameN-[6-bromo-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-2,2-dimethylpropanamide
PubChem CID4525436
Molecular FormulaC16H21BrN2O2S
Molecular Weight385.33 g/mol
Exact Mass384.05
IUPAC NameN-[6-bromo-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-2,2-dimethylpropanamide
SMILESCCOCCn1/c(=N/C(=O)C(C)(C)C)sc2cc(Br)ccc21
InChIInChI=1S/C16H21BrN2O2S/c1-5-21-9-8-19-12-7-6-11(17)10-13(12)22-15(19)18-14(20)16(2,3)4/h6-7,10H,5,8-9H2,1-4H3/b18-15-
InChIKeySAUMADNGFAGPHQ-SDXDJHTJSA-N
XLogP3.98
TPSA43.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.33
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[6-bromo-2-(2,2-dimethylpropanoylimino)-1,3-benzothiazol-3-yl]acetate
CID 4181003
N-[6-bromo-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-2,3-dihydro-1,4-dioxine-5-carboxamide
CID 3296074
N-[6-bromo-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-2-(2,4-dimethoxyphenyl)acetamide
CID 16912636
N-[6-bromo-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-2-methyl-3-nitrobenzamide
CID 43937417
N-[6-bromo-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-4-piperidin-1-ylsulfonylbenzamide
CID 4257717
N-[6-bromo-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-4-(dibutylsulfamoyl)benzamide
CID 5063208
N-[6-chloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-2,2-dimethylpropanamide
CID 3624208
methyl 2-(4-tert-butylbenzoyl)imino-3-(2-ethoxyethyl)-1,3-benzothiazole-6-carboxylate
CID 5081786
N-[6-bromo-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-4-[(4-methoxyphenyl)sulfonylamino]benzamide
CID 121045397
4-bromo-N-(6-bromo-3-propyl-1,3-benzothiazol-2-ylidene)benzamide
CID 43984720
4-acetyl-N-[3-(2-ethoxyethyl)-6-methyl-1,3-benzothiazol-2-ylidene]benzamide
CID 4142606
N-[3-(2-ethoxyethyl)-6-methoxy-1,3-benzothiazol-2-ylidene]propanamide
CID 5154082

Frequently Asked Questions

What is the IUPAC name of N-[6-bromo-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-2,2-dimethylpropanamide?
The IUPAC name of N-[6-bromo-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-2,2-dimethylpropanamide (CID 4525436) is N-[6-bromo-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-2,2-dimethylpropanamide.
What is the SMILES notation for N-[6-bromo-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-2,2-dimethylpropanamide?
The canonical SMILES for N-[6-bromo-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-2,2-dimethylpropanamide is CCOCCn1/c(=N/C(=O)C(C)(C)C)sc2cc(Br)ccc21.
What is the InChIKey of N-[6-bromo-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-2,2-dimethylpropanamide?
The InChIKey is SAUMADNGFAGPHQ-SDXDJHTJSA-N. The full InChI is InChI=1S/C16H21BrN2O2S/c1-5-21-9-8-19-12-7-6-11(17)10-13(12)22-15(19)18-14(20)16(2,3)4/h6-7,10H,5,8-9H2,1-4H3/b18-15-.
What are the key properties of N-[6-bromo-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-2,2-dimethylpropanamide?
N-[6-bromo-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-2,2-dimethylpropanamide has a molecular weight of 385.33 g/mol, XLogP of 3.98, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-bromo-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-2,2-dimethylpropanamide is sourced from PubChem (CID 4525436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).