(2R)-2-[5-[(E)-[1-(3-bromophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]indol-1-yl]propanoic acid

C22H16BrN3O4S — CID 126202401

IUPAC(2R)-2-[5-[(E)-[1-(3-bromophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]indol-1-yl]propanoic acid
SMILESC[C@H](C(=O)O)n1ccc2cc(/C=C3\C(=O)NC(=S)N(c4cccc(Br)c4)C3=O)ccc21
InChIInChI=1S/C22H16BrN3O4S/c1-12(21(29)30)25-8-7-14-9-13(5-6-18(14)25)10-17-19(27)24-22(31)26(20(17)28)16-4-2-3-15(23)11-16/h2-12H,1H3,(H,29,30)(H,24,27,31)/b17-10+/t12-/m1/s1
InChIKeyXJLMSAJIIUQPAR-YXHQGMJNSA-N
MW498.36 g/mol
LogP3.88
Rot. Bonds4

About (2R)-2-[5-[(E)-[1-(3-bromophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]indol-1-yl]propanoic acid

(2R)-2-[5-[(E)-[1-(3-bromophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]indol-1-yl]propanoic acid (PubChem CID 126202401) has the molecular formula C22H16BrN3O4S and a molecular weight of 498.36 g/mol. Its IUPAC name is (2R)-2-[5-[(E)-[1-(3-bromophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]indol-1-yl]propanoic acid.

Molecular Properties

Compound Name(2R)-2-[5-[(E)-[1-(3-bromophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]indol-1-yl]propanoic acid
PubChem CID126202401
Molecular FormulaC22H16BrN3O4S
Molecular Weight498.36 g/mol
Exact Mass497.00
IUPAC Name(2R)-2-[5-[(E)-[1-(3-bromophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]indol-1-yl]propanoic acid
SMILESC[C@H](C(=O)O)n1ccc2cc(/C=C3\C(=O)NC(=S)N(c4cccc(Br)c4)C3=O)ccc21
InChIInChI=1S/C22H16BrN3O4S/c1-12(21(29)30)25-8-7-14-9-13(5-6-18(14)25)10-17-19(27)24-22(31)26(20(17)28)16-4-2-3-15(23)11-16/h2-12H,1H3,(H,29,30)(H,24,27,31)/b17-10+/t12-/m1/s1
InChIKeyXJLMSAJIIUQPAR-YXHQGMJNSA-N
XLogP3.88
TPSA91.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.36
LogP ≤ 53.88
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

(2S)-2-[5-[(E)-[1-(4-methoxyphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]indol-1-yl]propanoic acid
CID 126194439
(2R)-2-[5-[(E)-[1-(2,3-dichlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]indol-1-yl]propanoic acid
CID 126198830
(2R)-2-[5-[(E)-[1-(2-ethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]indol-1-yl]propanoic acid
CID 126202084
1-(3-bromophenyl)-5-[(4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 6752017
1-(3-bromophenyl)-5-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 6752015
(2S)-2-[2-[(E)-[1-(3-bromophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]phenoxy]propanoic acid
CID 126197500
propan-2-yl 2-[4-[(E)-[1-(3-bromophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]phenoxy]acetate
CID 126193781
2-[4-[[1-(3-bromophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2-chlorophenoxy]acetic acid
CID 2896960
(5E)-1-(3-bromophenyl)-5-[[4-[(2S)-butan-2-yl]oxy-3-chlorophenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126021435
3-[5-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid
CID 5021372
(2R)-2-[4-[(Z)-[1-(3-methylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]phenoxy]propanoic acid
CID 2274449
(5Z)-1-(3-bromophenyl)-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1361040

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[5-[(E)-[1-(3-bromophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]indol-1-yl]propanoic acid?
The IUPAC name of (2R)-2-[5-[(E)-[1-(3-bromophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]indol-1-yl]propanoic acid (CID 126202401) is (2R)-2-[5-[(E)-[1-(3-bromophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]indol-1-yl]propanoic acid.
What is the SMILES notation for (2R)-2-[5-[(E)-[1-(3-bromophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]indol-1-yl]propanoic acid?
The canonical SMILES for (2R)-2-[5-[(E)-[1-(3-bromophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]indol-1-yl]propanoic acid is C[C@H](C(=O)O)n1ccc2cc(/C=C3\C(=O)NC(=S)N(c4cccc(Br)c4)C3=O)ccc21.
What is the InChIKey of (2R)-2-[5-[(E)-[1-(3-bromophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]indol-1-yl]propanoic acid?
The InChIKey is XJLMSAJIIUQPAR-YXHQGMJNSA-N. The full InChI is InChI=1S/C22H16BrN3O4S/c1-12(21(29)30)25-8-7-14-9-13(5-6-18(14)25)10-17-19(27)24-22(31)26(20(17)28)16-4-2-3-15(23)11-16/h2-12H,1H3,(H,29,30)(H,24,27,31)/b17-10+/t12-/m1/s1.
What are the key properties of (2R)-2-[5-[(E)-[1-(3-bromophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]indol-1-yl]propanoic acid?
(2R)-2-[5-[(E)-[1-(3-bromophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]indol-1-yl]propanoic acid has a molecular weight of 498.36 g/mol, XLogP of 3.88, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[5-[(E)-[1-(3-bromophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]indol-1-yl]propanoic acid is sourced from PubChem (CID 126202401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).