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

C23H19N3O5S — CID 126194439

IUPAC(2S)-2-[5-[(E)-[1-(4-methoxyphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]indol-1-yl]propanoic acid
SMILESCOc1ccc(N2C(=O)/C(=C/c3ccc4c(ccn4[C@@H](C)C(=O)O)c3)C(=O)NC2=S)cc1
InChIInChI=1S/C23H19N3O5S/c1-13(22(29)30)25-10-9-15-11-14(3-8-19(15)25)12-18-20(27)24-23(32)26(21(18)28)16-4-6-17(31-2)7-5-16/h3-13H,1-2H3,(H,29,30)(H,24,27,32)/b18-12+/t13-/m0/s1
InChIKeyBPCPLIFISGFVQV-HTMJNSLASA-N
MW449.49 g/mol
LogP3.13
Rot. Bonds5

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

(2S)-2-[5-[(E)-[1-(4-methoxyphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]indol-1-yl]propanoic acid (PubChem CID 126194439) has the molecular formula C23H19N3O5S and a molecular weight of 449.49 g/mol. Its IUPAC name is (2S)-2-[5-[(E)-[1-(4-methoxyphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]indol-1-yl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[5-[(E)-[1-(4-methoxyphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]indol-1-yl]propanoic acid
PubChem CID126194439
Molecular FormulaC23H19N3O5S
Molecular Weight449.49 g/mol
Exact Mass449.10
IUPAC Name(2S)-2-[5-[(E)-[1-(4-methoxyphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]indol-1-yl]propanoic acid
SMILESCOc1ccc(N2C(=O)/C(=C/c3ccc4c(ccn4[C@@H](C)C(=O)O)c3)C(=O)NC2=S)cc1
InChIInChI=1S/C23H19N3O5S/c1-13(22(29)30)25-10-9-15-11-14(3-8-19(15)25)12-18-20(27)24-23(32)26(21(18)28)16-4-6-17(31-2)7-5-16/h3-13H,1-2H3,(H,29,30)(H,24,27,32)/b18-12+/t13-/m0/s1
InChIKeyBPCPLIFISGFVQV-HTMJNSLASA-N
XLogP3.13
TPSA100.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.49
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

(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
(5Z)-1-(4-methoxyphenyl)-5-[(1-propan-2-ylpyrrol-3-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 50853755
(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-1-(4-methoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 5442514
(2R)-2-[5-[(E)-[1-(2-ethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]indol-1-yl]propanoic acid
CID 126202084
(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
(5Z)-5-[(4-chlorophenyl)methylidene]-1-(4-methoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 7341071
5-[(3-methoxyphenyl)methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 90972459
(2R)-2-[4-[(Z)-[1-(4-methylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]phenoxy]propanoic acid
CID 2175777
(5E)-1-(4-methoxyphenyl)-5-[(3-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2268075
2-[4-[(E)-[1-(4-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]propanoic acid
CID 5350434
4-[(5E)-5-[(3-methoxy-4-propan-2-yloxyphenyl)methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid
CID 126202416
(5E)-1-(4-methoxyphenyl)-2-sulfanylidene-5-[(2,4,5-trimethoxyphenyl)methylidene]-1,3-diazinane-4,6-dione
CID 2180266

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[5-[(E)-[1-(4-methoxyphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]indol-1-yl]propanoic acid?
The IUPAC name of (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) is (2S)-2-[5-[(E)-[1-(4-methoxyphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]indol-1-yl]propanoic acid.
What is the SMILES notation for (2S)-2-[5-[(E)-[1-(4-methoxyphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]indol-1-yl]propanoic acid?
The canonical SMILES for (2S)-2-[5-[(E)-[1-(4-methoxyphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]indol-1-yl]propanoic acid is COc1ccc(N2C(=O)/C(=C/c3ccc4c(ccn4[C@@H](C)C(=O)O)c3)C(=O)NC2=S)cc1.
What is the InChIKey of (2S)-2-[5-[(E)-[1-(4-methoxyphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]indol-1-yl]propanoic acid?
The InChIKey is BPCPLIFISGFVQV-HTMJNSLASA-N. The full InChI is InChI=1S/C23H19N3O5S/c1-13(22(29)30)25-10-9-15-11-14(3-8-19(15)25)12-18-20(27)24-23(32)26(21(18)28)16-4-6-17(31-2)7-5-16/h3-13H,1-2H3,(H,29,30)(H,24,27,32)/b18-12+/t13-/m0/s1.
What are the key properties of (2S)-2-[5-[(E)-[1-(4-methoxyphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]indol-1-yl]propanoic acid?
(2S)-2-[5-[(E)-[1-(4-methoxyphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]indol-1-yl]propanoic acid has a molecular weight of 449.49 g/mol, XLogP of 3.13, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[5-[(E)-[1-(4-methoxyphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]indol-1-yl]propanoic acid is sourced from PubChem (CID 126194439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).