methyl 2-[3-[(E)-[1-(3-chloro-4-methylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]indol-1-yl]acetate

C23H18ClN3O4S — CID 126237831

IUPACmethyl 2-[3-[(E)-[1-(3-chloro-4-methylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]indol-1-yl]acetate
SMILESCOC(=O)Cn1cc(/C=C2\C(=O)NC(=S)N(c3ccc(C)c(Cl)c3)C2=O)c2ccccc21
InChIInChI=1S/C23H18ClN3O4S/c1-13-7-8-15(10-18(13)24)27-22(30)17(21(29)25-23(27)32)9-14-11-26(12-20(28)31-2)19-6-4-3-5-16(14)19/h3-11H,12H2,1-2H3,(H,25,29,32)/b17-9+
InChIKeyDQEMJPLZDQJCPC-RQZCQDPDSA-N
MW467.93 g/mol
LogP3.61
Rot. Bonds4

About methyl 2-[3-[(E)-[1-(3-chloro-4-methylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]indol-1-yl]acetate

methyl 2-[3-[(E)-[1-(3-chloro-4-methylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]indol-1-yl]acetate (PubChem CID 126237831) has the molecular formula C23H18ClN3O4S and a molecular weight of 467.93 g/mol. Its IUPAC name is methyl 2-[3-[(E)-[1-(3-chloro-4-methylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]indol-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[3-[(E)-[1-(3-chloro-4-methylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]indol-1-yl]acetate
PubChem CID126237831
Molecular FormulaC23H18ClN3O4S
Molecular Weight467.93 g/mol
Exact Mass467.07
IUPAC Namemethyl 2-[3-[(E)-[1-(3-chloro-4-methylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]indol-1-yl]acetate
SMILESCOC(=O)Cn1cc(/C=C2\C(=O)NC(=S)N(c3ccc(C)c(Cl)c3)C2=O)c2ccccc21
InChIInChI=1S/C23H18ClN3O4S/c1-13-7-8-15(10-18(13)24)27-22(30)17(21(29)25-23(27)32)9-14-11-26(12-20(28)31-2)19-6-4-3-5-16(14)19/h3-11H,12H2,1-2H3,(H,25,29,32)/b17-9+
InChIKeyDQEMJPLZDQJCPC-RQZCQDPDSA-N
XLogP3.61
TPSA80.64 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.93
LogP ≤ 53.61
H-Bond Donors ≤ 51
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'}

Analyze methyl 2-[3-[(E)-[1-(3-chloro-4-methylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]indol-1-yl]acetate with MolForge

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Related Compounds

methyl 2-[3-[(4,6-dioxo-1-phenyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]indol-1-yl]acetate
CID 1357150
methyl 2-[3-[[1-(3-ethoxyphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]indol-1-yl]acetate
CID 1372771
(5E)-1-(3-chloro-4-methylphenyl)-5-[[1-(naphthalen-1-ylmethyl)indol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126250201
2-[3-[(E)-[1-(3-chloro-4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]indol-1-yl]-N-(2-methoxyethyl)acetamide
CID 2291319
(5E)-1-(3-chloro-4-methylphenyl)-5-[[1-[(3-nitrophenyl)methyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126240851
methyl 2-[3-[[1-(4-fluorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]indol-1-yl]acetate
CID 3142401
ethyl 2-[3-[[1-(4-ethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]indol-1-yl]acetate
CID 3942362
methyl 2-[3-[[1-(2,3-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]indol-1-yl]acetate
CID 1372308
2-[3-[[1-(4-methoxyphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]indol-1-yl]acetamide
CID 5003949
2-[3-[[1-(3,5-dimethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]indol-1-yl]acetamide
CID 3491789
3-[5-[[1-[2-(4-chloroanilino)-2-oxoethyl]indol-3-yl]methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid
CID 4593790
2-[3-[(4,6-dioxo-1-phenyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]indol-1-yl]acetamide
CID 4556815

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[(E)-[1-(3-chloro-4-methylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]indol-1-yl]acetate?
The IUPAC name of methyl 2-[3-[(E)-[1-(3-chloro-4-methylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]indol-1-yl]acetate (CID 126237831) is methyl 2-[3-[(E)-[1-(3-chloro-4-methylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]indol-1-yl]acetate.
What is the SMILES notation for methyl 2-[3-[(E)-[1-(3-chloro-4-methylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]indol-1-yl]acetate?
The canonical SMILES for methyl 2-[3-[(E)-[1-(3-chloro-4-methylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]indol-1-yl]acetate is COC(=O)Cn1cc(/C=C2\C(=O)NC(=S)N(c3ccc(C)c(Cl)c3)C2=O)c2ccccc21.
What is the InChIKey of methyl 2-[3-[(E)-[1-(3-chloro-4-methylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]indol-1-yl]acetate?
The InChIKey is DQEMJPLZDQJCPC-RQZCQDPDSA-N. The full InChI is InChI=1S/C23H18ClN3O4S/c1-13-7-8-15(10-18(13)24)27-22(30)17(21(29)25-23(27)32)9-14-11-26(12-20(28)31-2)19-6-4-3-5-16(14)19/h3-11H,12H2,1-2H3,(H,25,29,32)/b17-9+.
What are the key properties of methyl 2-[3-[(E)-[1-(3-chloro-4-methylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]indol-1-yl]acetate?
methyl 2-[3-[(E)-[1-(3-chloro-4-methylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]indol-1-yl]acetate has a molecular weight of 467.93 g/mol, XLogP of 3.61, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-[(E)-[1-(3-chloro-4-methylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]indol-1-yl]acetate is sourced from PubChem (CID 126237831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).