4-(4-bromophenyl)-1,4-dihydroindeno[1,2-d][1,3]thiazine-2,5-dione

C17H10BrNO2S — CID 3726781

IUPAC4-(4-bromophenyl)-1,4-dihydroindeno[1,2-d][1,3]thiazine-2,5-dione
SMILESO=C1NC2=C(C(=O)c3ccccc32)C(c2ccc(Br)cc2)S1
InChIInChI=1S/C17H10BrNO2S/c18-10-7-5-9(6-8-10)16-13-14(19-17(21)22-16)11-3-1-2-4-12(11)15(13)20/h1-8,16H,(H,19,21)
InChIKeyBAHJLKNVJCQUCM-UHFFFAOYSA-N
MW372.24 g/mol
LogP4.55
Rot. Bonds1

About 4-(4-bromophenyl)-1,4-dihydroindeno[1,2-d][1,3]thiazine-2,5-dione

4-(4-bromophenyl)-1,4-dihydroindeno[1,2-d][1,3]thiazine-2,5-dione (PubChem CID 3726781) has the molecular formula C17H10BrNO2S and a molecular weight of 372.24 g/mol. Its IUPAC name is 4-(4-bromophenyl)-1,4-dihydroindeno[1,2-d][1,3]thiazine-2,5-dione.

Molecular Properties

Compound Name4-(4-bromophenyl)-1,4-dihydroindeno[1,2-d][1,3]thiazine-2,5-dione
PubChem CID3726781
Molecular FormulaC17H10BrNO2S
Molecular Weight372.24 g/mol
Exact Mass370.96
IUPAC Name4-(4-bromophenyl)-1,4-dihydroindeno[1,2-d][1,3]thiazine-2,5-dione
SMILESO=C1NC2=C(C(=O)c3ccccc32)C(c2ccc(Br)cc2)S1
InChIInChI=1S/C17H10BrNO2S/c18-10-7-5-9(6-8-10)16-13-14(19-17(21)22-16)11-3-1-2-4-12(11)15(13)20/h1-8,16H,(H,19,21)
InChIKeyBAHJLKNVJCQUCM-UHFFFAOYSA-N
XLogP4.55
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.24
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(4-Methylphenyl)-1,4-dihydroindeno[1,2-d][1,3]thiazine-2,5-dione
CID 3148621
4-(3-Methylphenyl)-1,4-dihydroindeno[1,2-d][1,3]thiazine-2,5-dione
CID 3148622
4-Phenyl-1,4-dihydroindeno[1,2-d][1,3]thiazine-2,5-dione
CID 3148620
5-(4-Bromophenyl)-1,2,3,5-tetrahydroindeno[1,2-e][1,4]thiazepin-6-one
CID 172468447
8-(4-Bromophenyl)-3,10-dioxo-5-thia-2-azatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),6,11,13,15-pentaene-7-carbonitrile
CID 139233724
2-Bromo-6,11-dihydroindeno[1,2-c]isoquinolin-5-one
CID 22290970
2-bromo-6H-indeno[1,2-c]isoquinoline-5,11-dione
CID 23529064
8-Bromo-6,11-dihydroindeno[1,2-c]isoquinolin-5-one
CID 164960052
(4S)-4-phenyl-1,4-dihydroindeno[1,2-d][1,3]thiazine-2,5-dione
CID 750204
(4R)-4-phenyl-1,4-dihydroindeno[1,2-d][1,3]thiazine-2,5-dione
CID 750206
(4S)-4-(3-methylphenyl)-1,4-dihydroindeno[1,2-d][1,3]thiazine-2,5-dione
CID 750208
(4R)-4-(3-methylphenyl)-1,4-dihydroindeno[1,2-d][1,3]thiazine-2,5-dione
CID 750209

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromophenyl)-1,4-dihydroindeno[1,2-d][1,3]thiazine-2,5-dione?
The IUPAC name of 4-(4-bromophenyl)-1,4-dihydroindeno[1,2-d][1,3]thiazine-2,5-dione (CID 3726781) is 4-(4-bromophenyl)-1,4-dihydroindeno[1,2-d][1,3]thiazine-2,5-dione.
What is the SMILES notation for 4-(4-bromophenyl)-1,4-dihydroindeno[1,2-d][1,3]thiazine-2,5-dione?
The canonical SMILES for 4-(4-bromophenyl)-1,4-dihydroindeno[1,2-d][1,3]thiazine-2,5-dione is O=C1NC2=C(C(=O)c3ccccc32)C(c2ccc(Br)cc2)S1.
What is the InChIKey of 4-(4-bromophenyl)-1,4-dihydroindeno[1,2-d][1,3]thiazine-2,5-dione?
The InChIKey is BAHJLKNVJCQUCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10BrNO2S/c18-10-7-5-9(6-8-10)16-13-14(19-17(21)22-16)11-3-1-2-4-12(11)15(13)20/h1-8,16H,(H,19,21).
What are the key properties of 4-(4-bromophenyl)-1,4-dihydroindeno[1,2-d][1,3]thiazine-2,5-dione?
4-(4-bromophenyl)-1,4-dihydroindeno[1,2-d][1,3]thiazine-2,5-dione has a molecular weight of 372.24 g/mol, XLogP of 4.55, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromophenyl)-1,4-dihydroindeno[1,2-d][1,3]thiazine-2,5-dione is sourced from PubChem (CID 3726781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).