5-(4-bromophenyl)-4-[2-(4-methoxyphenyl)acetyl]-3H-1,3,4-thiadiazin-2-one

C18H15BrN2O3S — CID 991150

IUPAC5-(4-bromophenyl)-4-[2-(4-methoxyphenyl)acetyl]-3H-1,3,4-thiadiazin-2-one
SMILESCOc1ccc(CC(=O)N2NC(=O)SC=C2c2ccc(Br)cc2)cc1
InChIInChI=1S/C18H15BrN2O3S/c1-24-15-8-2-12(3-9-15)10-17(22)21-16(11-25-18(23)20-21)13-4-6-14(19)7-5-13/h2-9,11H,10H2,1H3,(H,20,23)
InChIKeyPTTIBCWLMXUDGK-UHFFFAOYSA-N
MW419.30 g/mol
LogP4.20
Rot. Bonds4

About 5-(4-bromophenyl)-4-[2-(4-methoxyphenyl)acetyl]-3H-1,3,4-thiadiazin-2-one

5-(4-bromophenyl)-4-[2-(4-methoxyphenyl)acetyl]-3H-1,3,4-thiadiazin-2-one (PubChem CID 991150) has the molecular formula C18H15BrN2O3S and a molecular weight of 419.30 g/mol. Its IUPAC name is 5-(4-bromophenyl)-4-[2-(4-methoxyphenyl)acetyl]-3H-1,3,4-thiadiazin-2-one.

Molecular Properties

Compound Name5-(4-bromophenyl)-4-[2-(4-methoxyphenyl)acetyl]-3H-1,3,4-thiadiazin-2-one
PubChem CID991150
Molecular FormulaC18H15BrN2O3S
Molecular Weight419.30 g/mol
Exact Mass418.00
IUPAC Name5-(4-bromophenyl)-4-[2-(4-methoxyphenyl)acetyl]-3H-1,3,4-thiadiazin-2-one
SMILESCOc1ccc(CC(=O)N2NC(=O)SC=C2c2ccc(Br)cc2)cc1
InChIInChI=1S/C18H15BrN2O3S/c1-24-15-8-2-12(3-9-15)10-17(22)21-16(11-25-18(23)20-21)13-4-6-14(19)7-5-13/h2-9,11H,10H2,1H3,(H,20,23)
InChIKeyPTTIBCWLMXUDGK-UHFFFAOYSA-N
XLogP4.20
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.30
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(4-bromophenyl)-N-[2-(4-methoxyphenyl)-2-oxoethyl]acetamide
CID 108798758
1-[4-(4-bromobenzoyl)-1,4-diazepan-1-yl]-2-(4-methoxyphenyl)ethanone
CID 108544568
7-bromo-4-[2-(4-methoxyphenyl)acetyl]-5-thiophen-2-yl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 23933576
N-[[5-(4-bromophenyl)furan-2-yl]methyl]-2-(4-methoxyphenyl)acetamide
CID 24588403
2-(4-methoxyphenyl)-1-thiomorpholin-4-ylethanone
CID 78793597
(4-bromophenyl)methyl-[(4-methoxyphenyl)methyl]azanium
CID 3504597
4-bromo-N-[5-(4-methoxyphenyl)-4-prop-2-enyl-1,3,4-thiadiazin-2-yl]benzamide;hydrobromide
CID 45046704
ethyl 2-[3-(4-methoxyphenyl)-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]acetate
CID 2453593
2-(4-bromophenyl)-N-[2-[4-(4-methoxyphenyl)-6-oxopyrimidin-1-yl]ethyl]acetamide
CID 90515797
1-[(3R)-5-(4-bromophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-phenylethanone
CID 27101392
2-(4-methoxyphenyl)-1-(4-methylpiperidin-1-yl)ethanone
CID 668771
1-bromo-3-(4-methoxyphenyl)propan-2-one
CID 15325008

Frequently Asked Questions

What is the IUPAC name of 5-(4-bromophenyl)-4-[2-(4-methoxyphenyl)acetyl]-3H-1,3,4-thiadiazin-2-one?
The IUPAC name of 5-(4-bromophenyl)-4-[2-(4-methoxyphenyl)acetyl]-3H-1,3,4-thiadiazin-2-one (CID 991150) is 5-(4-bromophenyl)-4-[2-(4-methoxyphenyl)acetyl]-3H-1,3,4-thiadiazin-2-one.
What is the SMILES notation for 5-(4-bromophenyl)-4-[2-(4-methoxyphenyl)acetyl]-3H-1,3,4-thiadiazin-2-one?
The canonical SMILES for 5-(4-bromophenyl)-4-[2-(4-methoxyphenyl)acetyl]-3H-1,3,4-thiadiazin-2-one is COc1ccc(CC(=O)N2NC(=O)SC=C2c2ccc(Br)cc2)cc1.
What is the InChIKey of 5-(4-bromophenyl)-4-[2-(4-methoxyphenyl)acetyl]-3H-1,3,4-thiadiazin-2-one?
The InChIKey is PTTIBCWLMXUDGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15BrN2O3S/c1-24-15-8-2-12(3-9-15)10-17(22)21-16(11-25-18(23)20-21)13-4-6-14(19)7-5-13/h2-9,11H,10H2,1H3,(H,20,23).
What are the key properties of 5-(4-bromophenyl)-4-[2-(4-methoxyphenyl)acetyl]-3H-1,3,4-thiadiazin-2-one?
5-(4-bromophenyl)-4-[2-(4-methoxyphenyl)acetyl]-3H-1,3,4-thiadiazin-2-one has a molecular weight of 419.30 g/mol, XLogP of 4.20, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-bromophenyl)-4-[2-(4-methoxyphenyl)acetyl]-3H-1,3,4-thiadiazin-2-one is sourced from PubChem (CID 991150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).