(1,1-dioxo-2-prop-2-enyl-1λ6,2-benzothiazin-4-yl) 4-bromobenzoate

C18H14BrNO4S — CID 23612116

IUPAC(1,1-dioxo-2-prop-2-enyl-1λ6,2-benzothiazin-4-yl) 4-bromobenzoate
SMILESC=CCN1C=C(OC(=O)c2ccc(Br)cc2)c2ccccc2S1(=O)=O
InChIInChI=1S/C18H14BrNO4S/c1-2-11-20-12-16(15-5-3-4-6-17(15)25(20,22)23)24-18(21)13-7-9-14(19)10-8-13/h2-10,12H,1,11H2
InChIKeyKZYGAUFDHSVVKQ-UHFFFAOYSA-N
MW420.28 g/mol
LogP3.79
Rot. Bonds4

About (1,1-dioxo-2-prop-2-enyl-1λ6,2-benzothiazin-4-yl) 4-bromobenzoate

(1,1-dioxo-2-prop-2-enyl-1λ6,2-benzothiazin-4-yl) 4-bromobenzoate (PubChem CID 23612116) has the molecular formula C18H14BrNO4S and a molecular weight of 420.28 g/mol. Its IUPAC name is (1,1-dioxo-2-prop-2-enyl-1λ6,2-benzothiazin-4-yl) 4-bromobenzoate.

Molecular Properties

Compound Name(1,1-dioxo-2-prop-2-enyl-1λ6,2-benzothiazin-4-yl) 4-bromobenzoate
PubChem CID23612116
Molecular FormulaC18H14BrNO4S
Molecular Weight420.28 g/mol
Exact Mass418.98
IUPAC Name(1,1-dioxo-2-prop-2-enyl-1λ6,2-benzothiazin-4-yl) 4-bromobenzoate
SMILESC=CCN1C=C(OC(=O)c2ccc(Br)cc2)c2ccccc2S1(=O)=O
InChIInChI=1S/C18H14BrNO4S/c1-2-11-20-12-16(15-5-3-4-6-17(15)25(20,22)23)24-18(21)13-7-9-14(19)10-8-13/h2-10,12H,1,11H2
InChIKeyKZYGAUFDHSVVKQ-UHFFFAOYSA-N
XLogP3.79
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.28
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2-butyl-1,1-dioxo-1λ6,2-benzothiazin-4-yl) benzoate
CID 23612078
(3-acetyl-1,1-dioxo-2-prop-2-enyl-1λ6,2-benzothiazin-4-yl) 4-chlorobenzoate
CID 23612026
(3-benzoyl-1,1-dioxo-2-prop-2-enyl-1lambda6,2-benzothiazin-4-yl) 2-acetyloxybenzoate
CID 2947692
prop-2-enyl 4-(4-bromophenyl)benzoate
CID 67763944
(2-iodophenyl) 4-bromobenzoate
CID 11211820
but-3-enoyl 4-bromobenzoate
CID 102305115
(4-bromophenyl) 4-ethenylbenzoate
CID 102322748
1,1,4-trioxo-2-prop-2-enyl-3H-1λ6,2-benzothiazine-3-carboxylic acid
CID 70451061
N-(2,6-dimethylphenyl)-5,5-dioxo-6-prop-2-enylbenzo[c][1,2]benzothiazine-9-carboxamide
CID 50814618
prop-2-enyl 1,1,3-trioxo-1,2-benzothiazole-2-carboxylate
CID 134239638
[2-(4-bromobenzoyl)oxyphenyl] 4-chlorobenzoate
CID 91716480
(2-chlorophenyl) 4-bromobenzoate
CID 530842

Frequently Asked Questions

What is the IUPAC name of (1,1-dioxo-2-prop-2-enyl-1λ6,2-benzothiazin-4-yl) 4-bromobenzoate?
The IUPAC name of (1,1-dioxo-2-prop-2-enyl-1λ6,2-benzothiazin-4-yl) 4-bromobenzoate (CID 23612116) is (1,1-dioxo-2-prop-2-enyl-1λ6,2-benzothiazin-4-yl) 4-bromobenzoate.
What is the SMILES notation for (1,1-dioxo-2-prop-2-enyl-1λ6,2-benzothiazin-4-yl) 4-bromobenzoate?
The canonical SMILES for (1,1-dioxo-2-prop-2-enyl-1λ6,2-benzothiazin-4-yl) 4-bromobenzoate is C=CCN1C=C(OC(=O)c2ccc(Br)cc2)c2ccccc2S1(=O)=O.
What is the InChIKey of (1,1-dioxo-2-prop-2-enyl-1λ6,2-benzothiazin-4-yl) 4-bromobenzoate?
The InChIKey is KZYGAUFDHSVVKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14BrNO4S/c1-2-11-20-12-16(15-5-3-4-6-17(15)25(20,22)23)24-18(21)13-7-9-14(19)10-8-13/h2-10,12H,1,11H2.
What are the key properties of (1,1-dioxo-2-prop-2-enyl-1λ6,2-benzothiazin-4-yl) 4-bromobenzoate?
(1,1-dioxo-2-prop-2-enyl-1λ6,2-benzothiazin-4-yl) 4-bromobenzoate has a molecular weight of 420.28 g/mol, XLogP of 3.79, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1-dioxo-2-prop-2-enyl-1λ6,2-benzothiazin-4-yl) 4-bromobenzoate is sourced from PubChem (CID 23612116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).