N-(6-bromo-3-ethyl-1,3-benzothiazol-2-ylidene)-2,3-dihydro-1,4-benzodioxine-6-carboxamide

C18H15BrN2O3S — CID 2104771

IUPACN-(6-bromo-3-ethyl-1,3-benzothiazol-2-ylidene)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESCCn1/c(=N/C(=O)c2ccc3c(c2)OCCO3)sc2cc(Br)ccc21
InChIInChI=1S/C18H15BrN2O3S/c1-2-21-13-5-4-12(19)10-16(13)25-18(21)20-17(22)11-3-6-14-15(9-11)24-8-7-23-14/h3-6,9-10H,2,7-8H2,1H3/b20-18-
InChIKeyZSBHEUMEKGHNFC-ZZEZOPTASA-N
MW419.30 g/mol
LogP4.00
Rot. Bonds2

About N-(6-bromo-3-ethyl-1,3-benzothiazol-2-ylidene)-2,3-dihydro-1,4-benzodioxine-6-carboxamide

N-(6-bromo-3-ethyl-1,3-benzothiazol-2-ylidene)-2,3-dihydro-1,4-benzodioxine-6-carboxamide (PubChem CID 2104771) has the molecular formula C18H15BrN2O3S and a molecular weight of 419.30 g/mol. Its IUPAC name is N-(6-bromo-3-ethyl-1,3-benzothiazol-2-ylidene)-2,3-dihydro-1,4-benzodioxine-6-carboxamide.

Molecular Properties

Compound NameN-(6-bromo-3-ethyl-1,3-benzothiazol-2-ylidene)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
PubChem CID2104771
Molecular FormulaC18H15BrN2O3S
Molecular Weight419.30 g/mol
Exact Mass418.00
IUPAC NameN-(6-bromo-3-ethyl-1,3-benzothiazol-2-ylidene)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESCCn1/c(=N/C(=O)c2ccc3c(c2)OCCO3)sc2cc(Br)ccc21
InChIInChI=1S/C18H15BrN2O3S/c1-2-21-13-5-4-12(19)10-16(13)25-18(21)20-17(22)11-3-6-14-15(9-11)24-8-7-23-14/h3-6,9-10H,2,7-8H2,1H3/b20-18-
InChIKeyZSBHEUMEKGHNFC-ZZEZOPTASA-N
XLogP4.00
TPSA52.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.30
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-acetyl-N-(6-bromo-3-ethyl-1,3-benzothiazol-2-ylidene)benzamide
CID 2104756
ethyl 2-[2-(2,3-dihydro-1,4-benzodioxine-6-carbonylimino)-6-methyl-1,3-benzothiazol-3-yl]acetate
CID 4595161
N-(6-bromo-3-ethyl-1,3-benzothiazol-2-ylidene)-4-(dimethylsulfamoyl)benzamide
CID 2152677
4-benzyl-N-(6-bromo-3-ethyl-1,3-benzothiazol-2-ylidene)benzamide
CID 5079509
4-bromo-N-(3-ethyl-6-fluoro-1,3-benzothiazol-2-ylidene)benzamide
CID 2104887
N-(3-ethyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)quinoxaline-6-carboxamide
CID 43978985
4-bromo-N-(6-bromo-3-propyl-1,3-benzothiazol-2-ylidene)benzamide
CID 43984720
ethyl 2-(2,3-dihydro-1,4-benzodioxine-6-carbonylimino)-3-methyl-1,3-benzothiazole-6-carboxylate
CID 4299732
N-(6-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 3553342
N-(4-ethoxy-3-ethyl-1,3-benzothiazol-2-ylidene)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 4080829
N-(3-ethyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)-2-methylquinoline-6-carboxamide
CID 7154246
N-(6-bromo-3-ethyl-1,3-benzothiazol-2-ylidene)furan-2-carboxamide
CID 2104761

Frequently Asked Questions

What is the IUPAC name of N-(6-bromo-3-ethyl-1,3-benzothiazol-2-ylidene)-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The IUPAC name of N-(6-bromo-3-ethyl-1,3-benzothiazol-2-ylidene)-2,3-dihydro-1,4-benzodioxine-6-carboxamide (CID 2104771) is N-(6-bromo-3-ethyl-1,3-benzothiazol-2-ylidene)-2,3-dihydro-1,4-benzodioxine-6-carboxamide.
What is the SMILES notation for N-(6-bromo-3-ethyl-1,3-benzothiazol-2-ylidene)-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The canonical SMILES for N-(6-bromo-3-ethyl-1,3-benzothiazol-2-ylidene)-2,3-dihydro-1,4-benzodioxine-6-carboxamide is CCn1/c(=N/C(=O)c2ccc3c(c2)OCCO3)sc2cc(Br)ccc21.
What is the InChIKey of N-(6-bromo-3-ethyl-1,3-benzothiazol-2-ylidene)-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The InChIKey is ZSBHEUMEKGHNFC-ZZEZOPTASA-N. The full InChI is InChI=1S/C18H15BrN2O3S/c1-2-21-13-5-4-12(19)10-16(13)25-18(21)20-17(22)11-3-6-14-15(9-11)24-8-7-23-14/h3-6,9-10H,2,7-8H2,1H3/b20-18-.
What are the key properties of N-(6-bromo-3-ethyl-1,3-benzothiazol-2-ylidene)-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
N-(6-bromo-3-ethyl-1,3-benzothiazol-2-ylidene)-2,3-dihydro-1,4-benzodioxine-6-carboxamide has a molecular weight of 419.30 g/mol, XLogP of 4.00, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-bromo-3-ethyl-1,3-benzothiazol-2-ylidene)-2,3-dihydro-1,4-benzodioxine-6-carboxamide is sourced from PubChem (CID 2104771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).