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

C21H18N4O2S — CID 6058252

IUPAC2-[3-[(Z)-(3-methyl-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]acetamide
SMILESCN1C(=O)/C(=C/c2cn(CC(N)=O)c3ccccc23)S/C1=N/c1ccccc1
InChIInChI=1S/C21H18N4O2S/c1-24-20(27)18(28-21(24)23-15-7-3-2-4-8-15)11-14-12-25(13-19(22)26)17-10-6-5-9-16(14)17/h2-12H,13H2,1H3,(H2,22,26)/b18-11-,23-21+
InChIKeyXGJNWIJSZJQRII-UIEPMZJASA-N
MW390.47 g/mol
LogP3.36
Rot. Bonds4

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

2-[3-[(Z)-(3-methyl-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]acetamide (PubChem CID 6058252) has the molecular formula C21H18N4O2S and a molecular weight of 390.47 g/mol. Its IUPAC name is 2-[3-[(Z)-(3-methyl-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]acetamide.

Molecular Properties

Compound Name2-[3-[(Z)-(3-methyl-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]acetamide
PubChem CID6058252
Molecular FormulaC21H18N4O2S
Molecular Weight390.47 g/mol
Exact Mass390.12
IUPAC Name2-[3-[(Z)-(3-methyl-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]acetamide
SMILESCN1C(=O)/C(=C/c2cn(CC(N)=O)c3ccccc23)S/C1=N/c1ccccc1
InChIInChI=1S/C21H18N4O2S/c1-24-20(27)18(28-21(24)23-15-7-3-2-4-8-15)11-14-12-25(13-19(22)26)17-10-6-5-9-16(14)17/h2-12H,13H2,1H3,(H2,22,26)/b18-11-,23-21+
InChIKeyXGJNWIJSZJQRII-UIEPMZJASA-N
XLogP3.36
TPSA80.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.47
LogP ≤ 53.36
H-Bond Donors ≤ 51
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-[(4-oxo-2-phenylimino-3-propyl-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]acetamide
CID 4310912
2-[3-[(3-methyl-2-methylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]acetamide
CID 4218373
methyl 3-[[5-[[1-(2-methoxy-2-oxoethyl)indol-3-yl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 5036209
2-[3-[(Z)-(4-oxo-3-phenyl-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]acetate
CID 6289240
propan-2-yl 3-[[(5E)-5-[[1-(2-methoxy-2-oxoethyl)indol-3-yl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 2010210
2-[3-[[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetamide
CID 135423230
2-[2-[(E)-(3-methyl-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide
CID 9484863
2-[3-[(Z)-[3-[2-(1H-indol-3-yl)ethyl]-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetamide
CID 126388973
N-(furan-2-ylmethyl)-2-[3-[[2-(4-methoxyphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetamide
CID 1233260
methyl 2-[5-[[1-(2-amino-2-oxoethyl)indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 3650688
2-[3-[[3-(furan-2-ylmethyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetic acid
CID 5024109
ethyl 3-[[5-[[1-[(2-cyanophenyl)methyl]indol-3-yl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 4290128

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(Z)-(3-methyl-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]acetamide?
The IUPAC name of 2-[3-[(Z)-(3-methyl-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]acetamide (CID 6058252) is 2-[3-[(Z)-(3-methyl-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]acetamide.
What is the SMILES notation for 2-[3-[(Z)-(3-methyl-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]acetamide?
The canonical SMILES for 2-[3-[(Z)-(3-methyl-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]acetamide is CN1C(=O)/C(=C/c2cn(CC(N)=O)c3ccccc23)S/C1=N/c1ccccc1.
What is the InChIKey of 2-[3-[(Z)-(3-methyl-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]acetamide?
The InChIKey is XGJNWIJSZJQRII-UIEPMZJASA-N. The full InChI is InChI=1S/C21H18N4O2S/c1-24-20(27)18(28-21(24)23-15-7-3-2-4-8-15)11-14-12-25(13-19(22)26)17-10-6-5-9-16(14)17/h2-12H,13H2,1H3,(H2,22,26)/b18-11-,23-21+.
What are the key properties of 2-[3-[(Z)-(3-methyl-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]acetamide?
2-[3-[(Z)-(3-methyl-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]acetamide has a molecular weight of 390.47 g/mol, XLogP of 3.36, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(Z)-(3-methyl-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]acetamide is sourced from PubChem (CID 6058252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).