N-[6-bromo-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-2,3-dihydro-1,4-dioxine-5-carboxamide

C16H17BrN2O4S — CID 3296074

IUPACN-[6-bromo-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-2,3-dihydro-1,4-dioxine-5-carboxamide
SMILESCCOCCn1/c(=N/C(=O)C2=COCCO2)sc2cc(Br)ccc21
InChIInChI=1S/C16H17BrN2O4S/c1-2-21-6-5-19-12-4-3-11(17)9-14(12)24-16(19)18-15(20)13-10-22-7-8-23-13/h3-4,9-10H,2,5-8H2,1H3/b18-16-
InChIKeyGRCPDVKEQKYKFF-VLGSPTGOSA-N
MW413.29 g/mol
LogP2.82
Rot. Bonds5

About N-[6-bromo-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-2,3-dihydro-1,4-dioxine-5-carboxamide

N-[6-bromo-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-2,3-dihydro-1,4-dioxine-5-carboxamide (PubChem CID 3296074) has the molecular formula C16H17BrN2O4S and a molecular weight of 413.29 g/mol. Its IUPAC name is N-[6-bromo-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-2,3-dihydro-1,4-dioxine-5-carboxamide.

Molecular Properties

Compound NameN-[6-bromo-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-2,3-dihydro-1,4-dioxine-5-carboxamide
PubChem CID3296074
Molecular FormulaC16H17BrN2O4S
Molecular Weight413.29 g/mol
Exact Mass412.01
IUPAC NameN-[6-bromo-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-2,3-dihydro-1,4-dioxine-5-carboxamide
SMILESCCOCCn1/c(=N/C(=O)C2=COCCO2)sc2cc(Br)ccc21
InChIInChI=1S/C16H17BrN2O4S/c1-2-21-6-5-19-12-4-3-11(17)9-14(12)24-16(19)18-15(20)13-10-22-7-8-23-13/h3-4,9-10H,2,5-8H2,1H3/b18-16-
InChIKeyGRCPDVKEQKYKFF-VLGSPTGOSA-N
XLogP2.82
TPSA62.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.29
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(2-ethoxyethyl)-4,6-difluoro-1,3-benzothiazol-2-ylidene]-2,3-dihydro-1,4-dioxine-5-carboxamide
CID 4673508
N-[6-bromo-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-2,2-dimethylpropanamide
CID 4525436
N-(3-ethyl-6-methyl-1,3-benzothiazol-2-ylidene)-2,3-dihydro-1,4-dioxine-5-carboxamide
CID 3560928
N-[4,6-dichloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-2,3-dihydro-1,4-dioxine-5-carboxamide
CID 7153386
methyl 3-[2-(2,3-dihydro-1,4-dioxine-5-carbonylimino)-6-ethoxy-1,3-benzothiazol-3-yl]propanoate
CID 8612579
ethyl 2-(2,3-dihydro-1,4-dioxine-5-carbonylimino)-3-methyl-1,3-benzothiazole-6-carboxylate
CID 2104949
ethyl 2-[2-(2,3-dihydro-1,4-dioxine-5-carbonylimino)-6-propan-2-yl-1,3-benzothiazol-3-yl]acetate
CID 40508543
N-[6-bromo-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-2-methyl-3-nitrobenzamide
CID 43937417
N-(6-methyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2,3-dihydro-1,4-dioxine-5-carboxamide
CID 4295260
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-(3-ethyl-5,6-dimethoxy-1,3-benzothiazol-2-ylidene)-2,3-dihydro-1,4-dioxine-5-carboxamide
CID 40509037

Frequently Asked Questions

What is the IUPAC name of N-[6-bromo-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-2,3-dihydro-1,4-dioxine-5-carboxamide?
The IUPAC name of N-[6-bromo-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-2,3-dihydro-1,4-dioxine-5-carboxamide (CID 3296074) is N-[6-bromo-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-2,3-dihydro-1,4-dioxine-5-carboxamide.
What is the SMILES notation for N-[6-bromo-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-2,3-dihydro-1,4-dioxine-5-carboxamide?
The canonical SMILES for N-[6-bromo-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-2,3-dihydro-1,4-dioxine-5-carboxamide is CCOCCn1/c(=N/C(=O)C2=COCCO2)sc2cc(Br)ccc21.
What is the InChIKey of N-[6-bromo-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-2,3-dihydro-1,4-dioxine-5-carboxamide?
The InChIKey is GRCPDVKEQKYKFF-VLGSPTGOSA-N. The full InChI is InChI=1S/C16H17BrN2O4S/c1-2-21-6-5-19-12-4-3-11(17)9-14(12)24-16(19)18-15(20)13-10-22-7-8-23-13/h3-4,9-10H,2,5-8H2,1H3/b18-16-.
What are the key properties of N-[6-bromo-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-2,3-dihydro-1,4-dioxine-5-carboxamide?
N-[6-bromo-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-2,3-dihydro-1,4-dioxine-5-carboxamide has a molecular weight of 413.29 g/mol, XLogP of 2.82, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-bromo-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-2,3-dihydro-1,4-dioxine-5-carboxamide is sourced from PubChem (CID 3296074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).