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

C23H22N4O2S — CID 4310912

IUPAC2-[3-[(4-oxo-2-phenylimino-3-propyl-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]acetamide
SMILESCCCN1C(=O)C(=Cc2cn(CC(N)=O)c3ccccc23)S/C1=N/c1ccccc1
InChIInChI=1S/C23H22N4O2S/c1-2-12-27-22(29)20(30-23(27)25-17-8-4-3-5-9-17)13-16-14-26(15-21(24)28)19-11-7-6-10-18(16)19/h3-11,13-14H,2,12,15H2,1H3,(H2,24,28)/b20-13?,25-23+
InChIKeyXXONANCTCMMXGT-QWPXWSPQSA-N
MW418.52 g/mol
LogP4.14
Rot. Bonds6

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

2-[3-[(4-oxo-2-phenylimino-3-propyl-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]acetamide (PubChem CID 4310912) has the molecular formula C23H22N4O2S and a molecular weight of 418.52 g/mol. Its IUPAC name is 2-[3-[(4-oxo-2-phenylimino-3-propyl-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]acetamide.

Molecular Properties

Compound Name2-[3-[(4-oxo-2-phenylimino-3-propyl-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]acetamide
PubChem CID4310912
Molecular FormulaC23H22N4O2S
Molecular Weight418.52 g/mol
Exact Mass418.15
IUPAC Name2-[3-[(4-oxo-2-phenylimino-3-propyl-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]acetamide
SMILESCCCN1C(=O)C(=Cc2cn(CC(N)=O)c3ccccc23)S/C1=N/c1ccccc1
InChIInChI=1S/C23H22N4O2S/c1-2-12-27-22(29)20(30-23(27)25-17-8-4-3-5-9-17)13-16-14-26(15-21(24)28)19-11-7-6-10-18(16)19/h3-11,13-14H,2,12,15H2,1H3,(H2,24,28)/b20-13?,25-23+
InChIKeyXXONANCTCMMXGT-QWPXWSPQSA-N
XLogP4.14
TPSA80.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.52
LogP ≤ 54.14
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-[(Z)-(3-methyl-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]acetamide
CID 6058252
2-[3-[(3-methyl-2-methylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]acetamide
CID 4218373
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
2-[3-[[3-(furan-2-ylmethyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetic acid
CID 5024109
4-[[(5Z)-5-[(1-benzylindol-3-yl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 6208643
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-[(Z)-(4-oxo-3-phenyl-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]acetate
CID 6289240
2-[3-[[3-(3-methoxypropyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetonitrile
CID 4209861
3-(2-ethoxyethyl)-5-[[1-[(3-methylphenyl)methyl]indol-3-yl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 3663264
2-[3-[(Z)-[3-[(2-chlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetamide
CID 126134108
4-[[(5E)-5-[[1-[(2-chlorophenyl)methyl]indol-3-yl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 126059773
2-[3-[(Z)-[3-[(4-chlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetamide
CID 126138712

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(4-oxo-2-phenylimino-3-propyl-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]acetamide?
The IUPAC name of 2-[3-[(4-oxo-2-phenylimino-3-propyl-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]acetamide (CID 4310912) is 2-[3-[(4-oxo-2-phenylimino-3-propyl-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]acetamide.
What is the SMILES notation for 2-[3-[(4-oxo-2-phenylimino-3-propyl-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]acetamide?
The canonical SMILES for 2-[3-[(4-oxo-2-phenylimino-3-propyl-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]acetamide is CCCN1C(=O)C(=Cc2cn(CC(N)=O)c3ccccc23)S/C1=N/c1ccccc1.
What is the InChIKey of 2-[3-[(4-oxo-2-phenylimino-3-propyl-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]acetamide?
The InChIKey is XXONANCTCMMXGT-QWPXWSPQSA-N. The full InChI is InChI=1S/C23H22N4O2S/c1-2-12-27-22(29)20(30-23(27)25-17-8-4-3-5-9-17)13-16-14-26(15-21(24)28)19-11-7-6-10-18(16)19/h3-11,13-14H,2,12,15H2,1H3,(H2,24,28)/b20-13?,25-23+.
What are the key properties of 2-[3-[(4-oxo-2-phenylimino-3-propyl-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]acetamide?
2-[3-[(4-oxo-2-phenylimino-3-propyl-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]acetamide has a molecular weight of 418.52 g/mol, XLogP of 4.14, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(4-oxo-2-phenylimino-3-propyl-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]acetamide is sourced from PubChem (CID 4310912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).