2-[4-[[1-(3-bromophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2-chlorophenoxy]acetic acid

C19H12BrClN2O5S — CID 2896960

IUPAC2-[4-[[1-(3-bromophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2-chlorophenoxy]acetic acid
SMILESO=C(O)COc1ccc(C=C2C(=O)NC(=S)N(c3cccc(Br)c3)C2=O)cc1Cl
InChIInChI=1S/C19H12BrClN2O5S/c20-11-2-1-3-12(8-11)23-18(27)13(17(26)22-19(23)29)6-10-4-5-15(14(21)7-10)28-9-16(24)25/h1-8H,9H2,(H,24,25)(H,22,26,29)
InChIKeyTUYLUTBOYPYCOK-UHFFFAOYSA-N
MW495.74 g/mol
LogP3.40
Rot. Bonds5

About 2-[4-[[1-(3-bromophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2-chlorophenoxy]acetic acid

2-[4-[[1-(3-bromophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2-chlorophenoxy]acetic acid (PubChem CID 2896960) has the molecular formula C19H12BrClN2O5S and a molecular weight of 495.74 g/mol. Its IUPAC name is 2-[4-[[1-(3-bromophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2-chlorophenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[[1-(3-bromophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2-chlorophenoxy]acetic acid
PubChem CID2896960
Molecular FormulaC19H12BrClN2O5S
Molecular Weight495.74 g/mol
Exact Mass493.93
IUPAC Name2-[4-[[1-(3-bromophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2-chlorophenoxy]acetic acid
SMILESO=C(O)COc1ccc(C=C2C(=O)NC(=S)N(c3cccc(Br)c3)C2=O)cc1Cl
InChIInChI=1S/C19H12BrClN2O5S/c20-11-2-1-3-12(8-11)23-18(27)13(17(26)22-19(23)29)6-10-4-5-15(14(21)7-10)28-9-16(24)25/h1-8H,9H2,(H,24,25)(H,22,26,29)
InChIKeyTUYLUTBOYPYCOK-UHFFFAOYSA-N
XLogP3.40
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.74
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-[2-chloro-4-[(E)-(2,4,6-trioxo-1-phenyl-1,3-diazinan-5-ylidene)methyl]phenoxy]acetic acid
CID 2162027
(5E)-1-(3-bromophenyl)-5-[[4-[(2S)-butan-2-yl]oxy-3-chlorophenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126021435
2-[2-chloro-4-[(Z)-[1-(3-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetic acid
CID 2282280
2-[2-bromo-4-[(Z)-[1-(4-methylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]phenoxy]acetic acid
CID 2235968
5-[(3-chloro-4-ethoxyphenyl)methylidene]-1-(3-chlorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2889818
2-[4-[(Z)-[1-(4-bromophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2-methoxyphenoxy]acetic acid
CID 1360010
5-[(3-chloro-4-prop-2-enoxyphenyl)methylidene]-1-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2899216
(5E)-5-[(3-chloro-4-prop-2-enoxyphenyl)methylidene]-1-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2284836
2-[4-[(E)-[1-(3-bromophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-chlorophenoxy]-N-(2-fluorophenyl)acetamide
CID 126381211
2-[2-chloro-4-[(Z)-(4,6-dioxo-1-phenyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-(4-methoxyphenyl)acetamide
CID 126384298
2-[2-chloro-4-[(Z)-(4,6-dioxo-1-phenyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-(3-chloro-4-methylphenyl)acetamide
CID 126264080
1-(3-bromophenyl)-5-[(4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 6752017

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[1-(3-bromophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2-chlorophenoxy]acetic acid?
The IUPAC name of 2-[4-[[1-(3-bromophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2-chlorophenoxy]acetic acid (CID 2896960) is 2-[4-[[1-(3-bromophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2-chlorophenoxy]acetic acid.
What is the SMILES notation for 2-[4-[[1-(3-bromophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2-chlorophenoxy]acetic acid?
The canonical SMILES for 2-[4-[[1-(3-bromophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2-chlorophenoxy]acetic acid is O=C(O)COc1ccc(C=C2C(=O)NC(=S)N(c3cccc(Br)c3)C2=O)cc1Cl.
What is the InChIKey of 2-[4-[[1-(3-bromophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2-chlorophenoxy]acetic acid?
The InChIKey is TUYLUTBOYPYCOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12BrClN2O5S/c20-11-2-1-3-12(8-11)23-18(27)13(17(26)22-19(23)29)6-10-4-5-15(14(21)7-10)28-9-16(24)25/h1-8H,9H2,(H,24,25)(H,22,26,29).
What are the key properties of 2-[4-[[1-(3-bromophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2-chlorophenoxy]acetic acid?
2-[4-[[1-(3-bromophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2-chlorophenoxy]acetic acid has a molecular weight of 495.74 g/mol, XLogP of 3.40, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[1-(3-bromophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2-chlorophenoxy]acetic acid is sourced from PubChem (CID 2896960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).