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

C23H29N3O4S — CID 142391723

IUPACethane;(E)-2-ethenyl-4-imino-1-(1H-indol-3-yl)but-2-en-1-one;methanol;methyl 2-methyl-1,3-thiazole-4-carboxylate
SMILESCC.CO.COC(=O)c1csc(C)n1.[H]/N=C/C=C(\C=C)C(=O)c1c[nH]c2ccccc12
InChIInChI=1S/C14H12N2O.C6H7NO2S.C2H6.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;2*1-2/h2-9,15-16H,1H2;3H,1-2H3;1-2H3;2H,1H3/b10-7+,15-8+;;;
InChIKeyHMBIGQGRCRJGDM-GQGYMHDSSA-N
MW443.57 g/mol
LogP4.99
Rot. Bonds5

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

ethane;(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 142391723) has the molecular formula C23H29N3O4S and a molecular weight of 443.57 g/mol. Its IUPAC name is ethane;(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 Nameethane;(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 CID142391723
Molecular FormulaC23H29N3O4S
Molecular Weight443.57 g/mol
Exact Mass443.19
IUPAC Nameethane;(E)-2-ethenyl-4-imino-1-(1H-indol-3-yl)but-2-en-1-one;methanol;methyl 2-methyl-1,3-thiazole-4-carboxylate
SMILESCC.CO.COC(=O)c1csc(C)n1.[H]/N=C/C=C(\C=C)C(=O)c1c[nH]c2ccccc12
InChIInChI=1S/C14H12N2O.C6H7NO2S.C2H6.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;2*1-2/h2-9,15-16H,1H2;3H,1-2H3;1-2H3;2H,1H3/b10-7+,15-8+;;;
InChIKeyHMBIGQGRCRJGDM-GQGYMHDSSA-N
XLogP4.99
TPSA116.13 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.57
LogP ≤ 54.99
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 ethane;(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 ethane;(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 142391723) is ethane;(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 ethane;(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 ethane;(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 CC.CO.COC(=O)c1csc(C)n1.[H]/N=C/C=C(\C=C)C(=O)c1c[nH]c2ccccc12.
What is the InChIKey of ethane;(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 HMBIGQGRCRJGDM-GQGYMHDSSA-N. The full InChI is InChI=1S/C14H12N2O.C6H7NO2S.C2H6.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;2*1-2/h2-9,15-16H,1H2;3H,1-2H3;1-2H3;2H,1H3/b10-7+,15-8+;;;.
What are the key properties of ethane;(E)-2-ethenyl-4-imino-1-(1H-indol-3-yl)but-2-en-1-one;methanol;methyl 2-methyl-1,3-thiazole-4-carboxylate?
ethane;(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 443.57 g/mol, XLogP of 4.99, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(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 142391723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).