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

C29H26N4O3S — CID 137079428

IUPAC2-[3-[(E)-[2-(4-ethoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]-N-(3-methylphenyl)acetamide
SMILESCCOc1ccc(/N=C2/NC(=O)/C(=C\c3cn(CC(=O)Nc4cccc(C)c4)c4ccccc34)S2)cc1
InChIInChI=1S/C29H26N4O3S/c1-3-36-23-13-11-21(12-14-23)31-29-32-28(35)26(37-29)16-20-17-33(25-10-5-4-9-24(20)25)18-27(34)30-22-8-6-7-19(2)15-22/h4-17H,3,18H2,1-2H3,(H,30,34)(H,31,32,35)/b26-16+
InChIKeySPTZMZURKDPZRU-WGOQTCKBSA-N
MW510.62 g/mol
LogP5.88
Rot. Bonds7

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

2-[3-[(E)-[2-(4-ethoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]-N-(3-methylphenyl)acetamide (PubChem CID 137079428) has the molecular formula C29H26N4O3S and a molecular weight of 510.62 g/mol. Its IUPAC name is 2-[3-[(E)-[2-(4-ethoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]-N-(3-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[3-[(E)-[2-(4-ethoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]-N-(3-methylphenyl)acetamide
PubChem CID137079428
Molecular FormulaC29H26N4O3S
Molecular Weight510.62 g/mol
Exact Mass510.17
IUPAC Name2-[3-[(E)-[2-(4-ethoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]-N-(3-methylphenyl)acetamide
SMILESCCOc1ccc(/N=C2/NC(=O)/C(=C\c3cn(CC(=O)Nc4cccc(C)c4)c4ccccc34)S2)cc1
InChIInChI=1S/C29H26N4O3S/c1-3-36-23-13-11-21(12-14-23)31-29-32-28(35)26(37-29)16-20-17-33(25-10-5-4-9-24(20)25)18-27(34)30-22-8-6-7-19(2)15-22/h4-17H,3,18H2,1-2H3,(H,30,34)(H,31,32,35)/b26-16+
InChIKeySPTZMZURKDPZRU-WGOQTCKBSA-N
XLogP5.88
TPSA84.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.62
LogP ≤ 55.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[(E)-[2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]-N-(3-methylphenyl)acetamide
CID 137050983
2-[3-[(E)-[2-(4-ethoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]-N-(4-fluorophenyl)acetamide
CID 137139609
N-(4-fluorophenyl)-2-[3-[(E)-[2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetamide
CID 135641320
(5E)-2-(4-ethoxyphenyl)imino-5-[[1-(naphthalen-2-ylmethyl)indol-3-yl]methylidene]-1,3-thiazolidin-4-one
CID 137079546
2-[3-[[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetamide
CID 135423230
2-[3-[[2-(4-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetic acid
CID 135502859
ethyl 3-[3-[(Z)-(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]propanoate
CID 146160796
2-[3-[(Z)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]-N-(3-methylphenyl)acetamide
CID 126383413
(5Z)-2-(4-methoxyphenyl)imino-5-[[1-(2-morpholin-4-yl-2-oxoethyl)indol-3-yl]methylidene]-1,3-thiazolidin-4-one
CID 137079929
2-[3-[(Z)-[1-[2-(3-methylanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]indol-1-yl]-N-(3-methylphenyl)acetamide
CID 22306749
2-[4-[[5-[[1-(carboxymethyl)indol-3-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenyl]acetic acid
CID 140534383
(5Z)-5-[(1-benzylindol-3-yl)methylidene]-2-(3-methylphenyl)imino-1,3-thiazolidin-4-one
CID 137071853

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(E)-[2-(4-ethoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]-N-(3-methylphenyl)acetamide?
The IUPAC name of 2-[3-[(E)-[2-(4-ethoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]-N-(3-methylphenyl)acetamide (CID 137079428) is 2-[3-[(E)-[2-(4-ethoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]-N-(3-methylphenyl)acetamide.
What is the SMILES notation for 2-[3-[(E)-[2-(4-ethoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]-N-(3-methylphenyl)acetamide?
The canonical SMILES for 2-[3-[(E)-[2-(4-ethoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]-N-(3-methylphenyl)acetamide is CCOc1ccc(/N=C2/NC(=O)/C(=C\c3cn(CC(=O)Nc4cccc(C)c4)c4ccccc34)S2)cc1.
What is the InChIKey of 2-[3-[(E)-[2-(4-ethoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]-N-(3-methylphenyl)acetamide?
The InChIKey is SPTZMZURKDPZRU-WGOQTCKBSA-N. The full InChI is InChI=1S/C29H26N4O3S/c1-3-36-23-13-11-21(12-14-23)31-29-32-28(35)26(37-29)16-20-17-33(25-10-5-4-9-24(20)25)18-27(34)30-22-8-6-7-19(2)15-22/h4-17H,3,18H2,1-2H3,(H,30,34)(H,31,32,35)/b26-16+.
What are the key properties of 2-[3-[(E)-[2-(4-ethoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]-N-(3-methylphenyl)acetamide?
2-[3-[(E)-[2-(4-ethoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]-N-(3-methylphenyl)acetamide has a molecular weight of 510.62 g/mol, XLogP of 5.88, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(E)-[2-(4-ethoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]-N-(3-methylphenyl)acetamide is sourced from PubChem (CID 137079428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).