2-(4-bromophenyl)-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)acetamide

C17H13BrN2O3S — CID 42146333

IUPAC2-(4-bromophenyl)-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)acetamide
SMILESO=C(Cc1ccc(Br)cc1)Nc1nc2cc3c(cc2s1)OCCO3
InChIInChI=1S/C17H13BrN2O3S/c18-11-3-1-10(2-4-11)7-16(21)20-17-19-12-8-13-14(9-15(12)24-17)23-6-5-22-13/h1-4,8-9H,5-7H2,(H,19,20,21)
InChIKeyVIYDWLJBVCVKFC-UHFFFAOYSA-N
MW405.27 g/mol
LogP4.01
Rot. Bonds3

About 2-(4-bromophenyl)-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)acetamide

2-(4-bromophenyl)-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)acetamide (PubChem CID 42146333) has the molecular formula C17H13BrN2O3S and a molecular weight of 405.27 g/mol. Its IUPAC name is 2-(4-bromophenyl)-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-(4-bromophenyl)-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)acetamide
PubChem CID42146333
Molecular FormulaC17H13BrN2O3S
Molecular Weight405.27 g/mol
Exact Mass403.98
IUPAC Name2-(4-bromophenyl)-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)acetamide
SMILESO=C(Cc1ccc(Br)cc1)Nc1nc2cc3c(cc2s1)OCCO3
InChIInChI=1S/C17H13BrN2O3S/c18-11-3-1-10(2-4-11)7-16(21)20-17-19-12-8-13-14(9-15(12)24-17)23-6-5-22-13/h1-4,8-9H,5-7H2,(H,19,20,21)
InChIKeyVIYDWLJBVCVKFC-UHFFFAOYSA-N
XLogP4.01
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.27
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-2-(2,4-dimethylphenyl)acetamide
CID 7597039
N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-2-(4-propan-2-ylphenyl)acetamide
CID 41362715
2-cyclohexyl-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)acetamide
CID 43989525
N,N'-bis([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)nonanediamide
CID 43989385
1-[(4-chlorophenyl)methyl]-3-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)urea
CID 121081013
2-(4-bromophenyl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)acetamide
CID 2059533
N-[2-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylamino)-2-oxoethyl]-2,2-dimethylpropanamide
CID 43019026
N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-2-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)acetamide
CID 55368494
N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-1,3-benzodioxole-5-carboxamide
CID 40959861
4-(acetamidomethyl)-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)benzamide
CID 18196064
2-(2-bicyclo[2.2.1]heptanyl)-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)acetamide
CID 60520605
2-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)acetamide
CID 55386561

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)acetamide?
The IUPAC name of 2-(4-bromophenyl)-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)acetamide (CID 42146333) is 2-(4-bromophenyl)-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)acetamide.
What is the SMILES notation for 2-(4-bromophenyl)-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)acetamide?
The canonical SMILES for 2-(4-bromophenyl)-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)acetamide is O=C(Cc1ccc(Br)cc1)Nc1nc2cc3c(cc2s1)OCCO3.
What is the InChIKey of 2-(4-bromophenyl)-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)acetamide?
The InChIKey is VIYDWLJBVCVKFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrN2O3S/c18-11-3-1-10(2-4-11)7-16(21)20-17-19-12-8-13-14(9-15(12)24-17)23-6-5-22-13/h1-4,8-9H,5-7H2,(H,19,20,21).
What are the key properties of 2-(4-bromophenyl)-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)acetamide?
2-(4-bromophenyl)-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)acetamide has a molecular weight of 405.27 g/mol, XLogP of 4.01, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)acetamide is sourced from PubChem (CID 42146333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).