2-[3-[(Z)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]-N-(3-methylphenyl)acetamide

C23H21N3O2S2 — CID 126383413

IUPAC2-[3-[(Z)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]-N-(3-methylphenyl)acetamide
SMILESCCN1C(=O)/C(=C/c2cn(CC(=O)Nc3cccc(C)c3)c3ccccc23)SC1=S
InChIInChI=1S/C23H21N3O2S2/c1-3-26-22(28)20(30-23(26)29)12-16-13-25(19-10-5-4-9-18(16)19)14-21(27)24-17-8-6-7-15(2)11-17/h4-13H,3,14H2,1-2H3,(H,24,27)/b20-12-
InChIKeySEPIWSRINNFDFC-NDENLUEZSA-N
MW435.57 g/mol
LogP4.81
Rot. Bonds5

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

2-[3-[(Z)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]-N-(3-methylphenyl)acetamide (PubChem CID 126383413) has the molecular formula C23H21N3O2S2 and a molecular weight of 435.57 g/mol. Its IUPAC name is 2-[3-[(Z)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]-N-(3-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[3-[(Z)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]-N-(3-methylphenyl)acetamide
PubChem CID126383413
Molecular FormulaC23H21N3O2S2
Molecular Weight435.57 g/mol
Exact Mass435.11
IUPAC Name2-[3-[(Z)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]-N-(3-methylphenyl)acetamide
SMILESCCN1C(=O)/C(=C/c2cn(CC(=O)Nc3cccc(C)c3)c3ccccc23)SC1=S
InChIInChI=1S/C23H21N3O2S2/c1-3-26-22(28)20(30-23(26)29)12-16-13-25(19-10-5-4-9-18(16)19)14-21(27)24-17-8-6-7-15(2)11-17/h4-13H,3,14H2,1-2H3,(H,24,27)/b20-12-
InChIKeySEPIWSRINNFDFC-NDENLUEZSA-N
XLogP4.81
TPSA54.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.57
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-(3-methylphenyl)-2-[3-[(E)-[3-(naphthalen-1-ylmethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetamide
CID 21377194
2-[(5Z)-5-[(1-benzylindol-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-methylphenyl)acetamide
CID 126366851
2-[5-[(1-methylindol-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-methylphenyl)acetamide
CID 1326493
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-[5-[[1-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]indol-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 3890291
2-[(5E)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(3-methylphenyl)acetamide
CID 2185199
propan-2-yl 2-[3-[(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]acetate
CID 73462808
N-(2,4-dimethylphenyl)-2-[(5Z)-5-[(1-ethylindol-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126184070
5-[(1-benzylindol-3-yl)methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1365164
2-[3-[[1-[2-(3-methylanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]indol-1-yl]acetic acid
CID 3620946
(5E)-5-[[1-[(2,6-dichlorophenyl)methyl]indol-3-yl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 50873417
(5E)-3-ethyl-5-[(1-methylindol-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 5497849

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(Z)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]-N-(3-methylphenyl)acetamide?
The IUPAC name of 2-[3-[(Z)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]-N-(3-methylphenyl)acetamide (CID 126383413) is 2-[3-[(Z)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]-N-(3-methylphenyl)acetamide.
What is the SMILES notation for 2-[3-[(Z)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]-N-(3-methylphenyl)acetamide?
The canonical SMILES for 2-[3-[(Z)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]-N-(3-methylphenyl)acetamide is CCN1C(=O)/C(=C/c2cn(CC(=O)Nc3cccc(C)c3)c3ccccc23)SC1=S.
What is the InChIKey of 2-[3-[(Z)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]-N-(3-methylphenyl)acetamide?
The InChIKey is SEPIWSRINNFDFC-NDENLUEZSA-N. The full InChI is InChI=1S/C23H21N3O2S2/c1-3-26-22(28)20(30-23(26)29)12-16-13-25(19-10-5-4-9-18(16)19)14-21(27)24-17-8-6-7-15(2)11-17/h4-13H,3,14H2,1-2H3,(H,24,27)/b20-12-.
What are the key properties of 2-[3-[(Z)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]-N-(3-methylphenyl)acetamide?
2-[3-[(Z)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]-N-(3-methylphenyl)acetamide has a molecular weight of 435.57 g/mol, XLogP of 4.81, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(Z)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]-N-(3-methylphenyl)acetamide is sourced from PubChem (CID 126383413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).