(E)-2-ethenyl-4-imino-1-(1H-indol-3-yl)but-2-en-1-one;methanol;methyl 2-methyl-1,3-thiazole-4-carboxylate

C21H23N3O4S — CID 142609227

IUPAC(E)-2-ethenyl-4-imino-1-(1H-indol-3-yl)but-2-en-1-one;methanol;methyl 2-methyl-1,3-thiazole-4-carboxylate
SMILESCO.COC(=O)c1csc(C)n1.[H]/N=C/C=C(\C=C)C(=O)c1c[nH]c2ccccc12
InChIInChI=1S/C14H12N2O.C6H7NO2S.CH4O/c1-2-10(7-8-15)14(17)12-9-16-13-6-4-3-5-11(12)13;1-4-7-5(3-10-4)6(8)9-2;1-2/h2-9,15-16H,1H2;3H,1-2H3;2H,1H3/b10-7+,15-8+;;
InChIKeyRRNSLBRSWWDCQB-ZZFXGWQESA-N
MW413.50 g/mol
LogP3.96
Rot. Bonds5

About (E)-2-ethenyl-4-imino-1-(1H-indol-3-yl)but-2-en-1-one;methanol;methyl 2-methyl-1,3-thiazole-4-carboxylate

(E)-2-ethenyl-4-imino-1-(1H-indol-3-yl)but-2-en-1-one;methanol;methyl 2-methyl-1,3-thiazole-4-carboxylate (PubChem CID 142609227) has the molecular formula C21H23N3O4S and a molecular weight of 413.50 g/mol. Its IUPAC name is (E)-2-ethenyl-4-imino-1-(1H-indol-3-yl)but-2-en-1-one;methanol;methyl 2-methyl-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Name(E)-2-ethenyl-4-imino-1-(1H-indol-3-yl)but-2-en-1-one;methanol;methyl 2-methyl-1,3-thiazole-4-carboxylate
PubChem CID142609227
Molecular FormulaC21H23N3O4S
Molecular Weight413.50 g/mol
Exact Mass413.14
IUPAC Name(E)-2-ethenyl-4-imino-1-(1H-indol-3-yl)but-2-en-1-one;methanol;methyl 2-methyl-1,3-thiazole-4-carboxylate
SMILESCO.COC(=O)c1csc(C)n1.[H]/N=C/C=C(\C=C)C(=O)c1c[nH]c2ccccc12
InChIInChI=1S/C14H12N2O.C6H7NO2S.CH4O/c1-2-10(7-8-15)14(17)12-9-16-13-6-4-3-5-11(12)13;1-4-7-5(3-10-4)6(8)9-2;1-2/h2-9,15-16H,1H2;3H,1-2H3;2H,1H3/b10-7+,15-8+;;
InChIKeyRRNSLBRSWWDCQB-ZZFXGWQESA-N
XLogP3.96
TPSA116.13 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.50
LogP ≤ 53.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

2-(1H-Indol-3-ylcarbonyl)-4-thiazolecarboxylic acid methyl ester
CID 4668801
Indothiazinone
CID 69252541
ITE-CONHMe
CID 118656024
methyl 2-(2-(1H-indol-7-yl)acetamido)-4-methylthiophene-3-carboxylate
CID 53319945
Indolokine A5
CID 23651846
Bacillamide B
CID 24178902
Indolokine A3
CID 156515665
Methyl 2-(5-fluoro-1H-indole-3-carbonyl)thiazole-4-carboxylate
CID 139497394
2-(5-fluoro-1H-indole-3-carbonyl)-N-methyl-1,3-thiazole-4-carboxamide
CID 147680873
1-[2-(5-fluoro-1H-indole-3-carbonyl)-1,3-thiazol-4-yl]propan-1-one
CID 147701356
1-[2-(4-fluoro-1H-indole-3-carbonyl)-1,3-thiazol-4-yl]propan-1-one
CID 148844720
1-[2-(5,6-difluoro-1H-indole-3-carbonyl)-1,3-thiazol-4-yl]propan-1-one
CID 149128481

Frequently Asked Questions

What is the IUPAC name of (E)-2-ethenyl-4-imino-1-(1H-indol-3-yl)but-2-en-1-one;methanol;methyl 2-methyl-1,3-thiazole-4-carboxylate?
The IUPAC name of (E)-2-ethenyl-4-imino-1-(1H-indol-3-yl)but-2-en-1-one;methanol;methyl 2-methyl-1,3-thiazole-4-carboxylate (CID 142609227) is (E)-2-ethenyl-4-imino-1-(1H-indol-3-yl)but-2-en-1-one;methanol;methyl 2-methyl-1,3-thiazole-4-carboxylate.
What is the SMILES notation for (E)-2-ethenyl-4-imino-1-(1H-indol-3-yl)but-2-en-1-one;methanol;methyl 2-methyl-1,3-thiazole-4-carboxylate?
The canonical SMILES for (E)-2-ethenyl-4-imino-1-(1H-indol-3-yl)but-2-en-1-one;methanol;methyl 2-methyl-1,3-thiazole-4-carboxylate is CO.COC(=O)c1csc(C)n1.[H]/N=C/C=C(\C=C)C(=O)c1c[nH]c2ccccc12.
What is the InChIKey of (E)-2-ethenyl-4-imino-1-(1H-indol-3-yl)but-2-en-1-one;methanol;methyl 2-methyl-1,3-thiazole-4-carboxylate?
The InChIKey is RRNSLBRSWWDCQB-ZZFXGWQESA-N. The full InChI is InChI=1S/C14H12N2O.C6H7NO2S.CH4O/c1-2-10(7-8-15)14(17)12-9-16-13-6-4-3-5-11(12)13;1-4-7-5(3-10-4)6(8)9-2;1-2/h2-9,15-16H,1H2;3H,1-2H3;2H,1H3/b10-7+,15-8+;;.
What are the key properties of (E)-2-ethenyl-4-imino-1-(1H-indol-3-yl)but-2-en-1-one;methanol;methyl 2-methyl-1,3-thiazole-4-carboxylate?
(E)-2-ethenyl-4-imino-1-(1H-indol-3-yl)but-2-en-1-one;methanol;methyl 2-methyl-1,3-thiazole-4-carboxylate has a molecular weight of 413.50 g/mol, XLogP of 3.96, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-ethenyl-4-imino-1-(1H-indol-3-yl)but-2-en-1-one;methanol;methyl 2-methyl-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 142609227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).