2-bromo-N-(3-ethyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)benzamide

C18H15BrN2O3S — CID 42387985

IUPAC2-bromo-N-(3-ethyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)benzamide
SMILESCCn1/c(=N/C(=O)c2ccccc2Br)sc2cc3c(cc21)OCCO3
InChIInChI=1S/C18H15BrN2O3S/c1-2-21-13-9-14-15(24-8-7-23-14)10-16(13)25-18(21)20-17(22)11-5-3-4-6-12(11)19/h3-6,9-10H,2,7-8H2,1H3/b20-18-
InChIKeyDZHKFAQWKRZPRL-ZZEZOPTASA-N
MW419.30 g/mol
LogP4.00
Rot. Bonds2

About 2-bromo-N-(3-ethyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)benzamide

2-bromo-N-(3-ethyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)benzamide (PubChem CID 42387985) has the molecular formula C18H15BrN2O3S and a molecular weight of 419.30 g/mol. Its IUPAC name is 2-bromo-N-(3-ethyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)benzamide.

Molecular Properties

Compound Name2-bromo-N-(3-ethyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)benzamide
PubChem CID42387985
Molecular FormulaC18H15BrN2O3S
Molecular Weight419.30 g/mol
Exact Mass418.00
IUPAC Name2-bromo-N-(3-ethyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)benzamide
SMILESCCn1/c(=N/C(=O)c2ccccc2Br)sc2cc3c(cc21)OCCO3
InChIInChI=1S/C18H15BrN2O3S/c1-2-21-13-9-14-15(24-8-7-23-14)10-16(13)25-18(21)20-17(22)11-5-3-4-6-12(11)19/h3-6,9-10H,2,7-8H2,1H3/b20-18-
InChIKeyDZHKFAQWKRZPRL-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

2-bromo-N-(3-propyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)benzamide
CID 41135949
2-bromo-N-(3-ethyl-5,6-dimethyl-1,3-benzothiazol-2-ylidene)benzamide
CID 41047904
N-(7-ethyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)-2-fluorobenzamide
CID 7154142
2-bromo-N-(3-ethyl-5,6-dimethoxy-1,3-benzothiazol-2-ylidene)benzamide
CID 41092042
N-(7-ethyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)naphthalene-1-carboxamide
CID 42388210
N-(3-ethyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)butanamide
CID 7154169
N-(3-ethyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)cyclopropanecarboxamide
CID 7154098
methyl 2-[2-(2-chlorobenzoyl)imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]acetate
CID 40997413
N-(7-ethyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)-3-methoxynaphthalene-2-carboxamide
CID 42388277
2-ethylsulfanyl-N-[3-(2-methylsulfanylethyl)-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene]benzamide
CID 41126239
N-(3-ethyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)-3,5-dinitrobenzamide
CID 42388269
N-(3-ethyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)quinoxaline-6-carboxamide
CID 43978985

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-(3-ethyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)benzamide?
The IUPAC name of 2-bromo-N-(3-ethyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)benzamide (CID 42387985) is 2-bromo-N-(3-ethyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)benzamide.
What is the SMILES notation for 2-bromo-N-(3-ethyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)benzamide?
The canonical SMILES for 2-bromo-N-(3-ethyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)benzamide is CCn1/c(=N/C(=O)c2ccccc2Br)sc2cc3c(cc21)OCCO3.
What is the InChIKey of 2-bromo-N-(3-ethyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)benzamide?
The InChIKey is DZHKFAQWKRZPRL-ZZEZOPTASA-N. The full InChI is InChI=1S/C18H15BrN2O3S/c1-2-21-13-9-14-15(24-8-7-23-14)10-16(13)25-18(21)20-17(22)11-5-3-4-6-12(11)19/h3-6,9-10H,2,7-8H2,1H3/b20-18-.
What are the key properties of 2-bromo-N-(3-ethyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)benzamide?
2-bromo-N-(3-ethyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)benzamide 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 2-bromo-N-(3-ethyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)benzamide is sourced from PubChem (CID 42387985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).