2-[3-[[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetamide

C21H18N4O2S — CID 135423230

IUPAC2-[3-[[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetamide
SMILESCc1ccc(/N=C2\NC(=O)C(=Cc3cn(CC(N)=O)c4ccccc34)S2)cc1
InChIInChI=1S/C21H18N4O2S/c1-13-6-8-15(9-7-13)23-21-24-20(27)18(28-21)10-14-11-25(12-19(22)26)17-5-3-2-4-16(14)17/h2-11H,12H2,1H3,(H2,22,26)(H,23,24,27)
InChIKeyRIDHYNYMSUVKTD-UHFFFAOYSA-N
MW390.47 g/mol
LogP3.33
Rot. Bonds4

About 2-[3-[[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetamide

2-[3-[[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetamide (PubChem CID 135423230) has the molecular formula C21H18N4O2S and a molecular weight of 390.47 g/mol. Its IUPAC name is 2-[3-[[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetamide.

Molecular Properties

Compound Name2-[3-[[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetamide
PubChem CID135423230
Molecular FormulaC21H18N4O2S
Molecular Weight390.47 g/mol
Exact Mass390.12
IUPAC Name2-[3-[[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetamide
SMILESCc1ccc(/N=C2\NC(=O)C(=Cc3cn(CC(N)=O)c4ccccc34)S2)cc1
InChIInChI=1S/C21H18N4O2S/c1-13-6-8-15(9-7-13)23-21-24-20(27)18(28-21)10-14-11-25(12-19(22)26)17-5-3-2-4-16(14)17/h2-11H,12H2,1H3,(H2,22,26)(H,23,24,27)
InChIKeyRIDHYNYMSUVKTD-UHFFFAOYSA-N
XLogP3.33
TPSA89.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.47
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[3-[(Z)-[2-(3-chloro-2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetamide
CID 137108283
2-[3-[[2-(4-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetic acid
CID 135502859
2-[4-[[5-[[1-(carboxymethyl)indol-3-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenyl]acetic acid
CID 140534383
2-[3-[(Z)-[2-(2,3-dichlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetamide
CID 137137149
2-[3-[(E)-[2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]-N-(3-methylphenyl)acetamide
CID 137050983
N-(4-fluorophenyl)-2-[3-[(E)-[2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetamide
CID 135641320
ethyl 3-[3-[(Z)-(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]propanoate
CID 146160796
(5Z)-5-[[1-[2-(4-chlorophenyl)sulfanylethyl]indol-3-yl]methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one
CID 137107855
2-[3-[(E)-[2-(4-ethoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]-N-(3-methylphenyl)acetamide
CID 137079428
methyl 2-[3-[(Z)-[2-(2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetate
CID 137107315
(5Z)-2-(4-methoxyphenyl)imino-5-[[1-(2-morpholin-4-yl-2-oxoethyl)indol-3-yl]methylidene]-1,3-thiazolidin-4-one
CID 137079929
(5Z)-5-[(1-benzylindol-3-yl)methylidene]-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one
CID 137071942

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetamide?
The IUPAC name of 2-[3-[[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetamide (CID 135423230) is 2-[3-[[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetamide.
What is the SMILES notation for 2-[3-[[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetamide?
The canonical SMILES for 2-[3-[[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetamide is Cc1ccc(/N=C2\NC(=O)C(=Cc3cn(CC(N)=O)c4ccccc34)S2)cc1.
What is the InChIKey of 2-[3-[[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetamide?
The InChIKey is RIDHYNYMSUVKTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O2S/c1-13-6-8-15(9-7-13)23-21-24-20(27)18(28-21)10-14-11-25(12-19(22)26)17-5-3-2-4-16(14)17/h2-11H,12H2,1H3,(H2,22,26)(H,23,24,27).
What are the key properties of 2-[3-[[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetamide?
2-[3-[[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetamide has a molecular weight of 390.47 g/mol, XLogP of 3.33, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetamide is sourced from PubChem (CID 135423230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).