(2Z)-2-[[4-bromo-5-(dimethylamino)furan-2-yl]methylidene]-4H-1,4-benzothiazin-3-one

C15H13BrN2O2S — CID 126113213

IUPAC(2Z)-2-[[4-bromo-5-(dimethylamino)furan-2-yl]methylidene]-4H-1,4-benzothiazin-3-one
SMILESCN(C)c1oc(/C=C2\Sc3ccccc3NC2=O)cc1Br
InChIInChI=1S/C15H13BrN2O2S/c1-18(2)15-10(16)7-9(20-15)8-13-14(19)17-11-5-3-4-6-12(11)21-13/h3-8H,1-2H3,(H,17,19)/b13-8-
InChIKeyPUHFVNDUBSMDEO-JYRVWZFOSA-N
MW365.25 g/mol
LogP4.19
Rot. Bonds2

About (2Z)-2-[[4-bromo-5-(dimethylamino)furan-2-yl]methylidene]-4H-1,4-benzothiazin-3-one

(2Z)-2-[[4-bromo-5-(dimethylamino)furan-2-yl]methylidene]-4H-1,4-benzothiazin-3-one (PubChem CID 126113213) has the molecular formula C15H13BrN2O2S and a molecular weight of 365.25 g/mol. Its IUPAC name is (2Z)-2-[[4-bromo-5-(dimethylamino)furan-2-yl]methylidene]-4H-1,4-benzothiazin-3-one.

Molecular Properties

Compound Name(2Z)-2-[[4-bromo-5-(dimethylamino)furan-2-yl]methylidene]-4H-1,4-benzothiazin-3-one
PubChem CID126113213
Molecular FormulaC15H13BrN2O2S
Molecular Weight365.25 g/mol
Exact Mass363.99
IUPAC Name(2Z)-2-[[4-bromo-5-(dimethylamino)furan-2-yl]methylidene]-4H-1,4-benzothiazin-3-one
SMILESCN(C)c1oc(/C=C2\Sc3ccccc3NC2=O)cc1Br
InChIInChI=1S/C15H13BrN2O2S/c1-18(2)15-10(16)7-9(20-15)8-13-14(19)17-11-5-3-4-6-12(11)21-13/h3-8H,1-2H3,(H,17,19)/b13-8-
InChIKeyPUHFVNDUBSMDEO-JYRVWZFOSA-N
XLogP4.19
TPSA45.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.25
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2Z)-2-[(4,5-dibromofuran-2-yl)methylidene]-4H-1,4-benzothiazin-3-one
CID 126109071
(2Z)-2-[(3-bromo-4-methoxyphenyl)methylidene]-4H-1,4-benzothiazin-3-one
CID 92967150
2-[(4-methylphenyl)methylidene]-4H-1,4-benzothiazin-3-one
CID 4278965
2-(cyclopenta-1,4-dien-1-ylmethylidene)-4H-1,4-benzothiazin-3-one
CID 90983657
(2E)-2-[(4-chlorophenyl)methylidene]-4H-1,4-benzothiazin-3-one
CID 2302262
2-[(2-chlorophenyl)methylidene]-4H-1,4-benzothiazin-3-one
CID 4287050
(2Z)-2-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-4H-1,4-benzothiazin-3-one
CID 126111661
2-[[4-[3-(dimethylamino)propoxy]phenyl]methylidene]-4H-1,4-benzothiazin-3-one
CID 54253248
(2Z)-2-[(5-bromo-2-hydroxy-3-nitrophenyl)methylidene]-4H-1,4-benzothiazin-3-one
CID 126113711
(2Z)-2-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-4H-1,4-benzothiazin-3-one
CID 126103856
(2E)-2-(ethoxymethylidene)-4H-1,4-benzothiazin-3-one
CID 20678291
N-[4-[(E)-(3-oxo-4H-1,4-benzothiazin-2-ylidene)methyl]phenyl]acetamide
CID 7996424

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[[4-bromo-5-(dimethylamino)furan-2-yl]methylidene]-4H-1,4-benzothiazin-3-one?
The IUPAC name of (2Z)-2-[[4-bromo-5-(dimethylamino)furan-2-yl]methylidene]-4H-1,4-benzothiazin-3-one (CID 126113213) is (2Z)-2-[[4-bromo-5-(dimethylamino)furan-2-yl]methylidene]-4H-1,4-benzothiazin-3-one.
What is the SMILES notation for (2Z)-2-[[4-bromo-5-(dimethylamino)furan-2-yl]methylidene]-4H-1,4-benzothiazin-3-one?
The canonical SMILES for (2Z)-2-[[4-bromo-5-(dimethylamino)furan-2-yl]methylidene]-4H-1,4-benzothiazin-3-one is CN(C)c1oc(/C=C2\Sc3ccccc3NC2=O)cc1Br.
What is the InChIKey of (2Z)-2-[[4-bromo-5-(dimethylamino)furan-2-yl]methylidene]-4H-1,4-benzothiazin-3-one?
The InChIKey is PUHFVNDUBSMDEO-JYRVWZFOSA-N. The full InChI is InChI=1S/C15H13BrN2O2S/c1-18(2)15-10(16)7-9(20-15)8-13-14(19)17-11-5-3-4-6-12(11)21-13/h3-8H,1-2H3,(H,17,19)/b13-8-.
What are the key properties of (2Z)-2-[[4-bromo-5-(dimethylamino)furan-2-yl]methylidene]-4H-1,4-benzothiazin-3-one?
(2Z)-2-[[4-bromo-5-(dimethylamino)furan-2-yl]methylidene]-4H-1,4-benzothiazin-3-one has a molecular weight of 365.25 g/mol, XLogP of 4.19, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[[4-bromo-5-(dimethylamino)furan-2-yl]methylidene]-4H-1,4-benzothiazin-3-one is sourced from PubChem (CID 126113213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).