2-[3-[(Z)-[1-(3,4-dimethylphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]indol-1-yl]-N,N-diethylacetamide

C26H28N4O2S — CID 44714048

IUPAC2-[3-[(Z)-[1-(3,4-dimethylphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]indol-1-yl]-N,N-diethylacetamide
SMILESCCN(CC)C(=O)Cn1cc(/C=C2\NC(=S)N(c3ccc(C)c(C)c3)C2=O)c2ccccc21
InChIInChI=1S/C26H28N4O2S/c1-5-28(6-2)24(31)16-29-15-19(21-9-7-8-10-23(21)29)14-22-25(32)30(26(33)27-22)20-12-11-17(3)18(4)13-20/h7-15H,5-6,16H2,1-4H3,(H,27,33)/b22-14-
InChIKeySJDBAZRPJKIPGZ-HMAPJEAMSA-N
MW460.60 g/mol
LogP4.39
Rot. Bonds6

About 2-[3-[(Z)-[1-(3,4-dimethylphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]indol-1-yl]-N,N-diethylacetamide

2-[3-[(Z)-[1-(3,4-dimethylphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]indol-1-yl]-N,N-diethylacetamide (PubChem CID 44714048) has the molecular formula C26H28N4O2S and a molecular weight of 460.60 g/mol. Its IUPAC name is 2-[3-[(Z)-[1-(3,4-dimethylphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]indol-1-yl]-N,N-diethylacetamide.

Molecular Properties

Compound Name2-[3-[(Z)-[1-(3,4-dimethylphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]indol-1-yl]-N,N-diethylacetamide
PubChem CID44714048
Molecular FormulaC26H28N4O2S
Molecular Weight460.60 g/mol
Exact Mass460.19
IUPAC Name2-[3-[(Z)-[1-(3,4-dimethylphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]indol-1-yl]-N,N-diethylacetamide
SMILESCCN(CC)C(=O)Cn1cc(/C=C2\NC(=S)N(c3ccc(C)c(C)c3)C2=O)c2ccccc21
InChIInChI=1S/C26H28N4O2S/c1-5-28(6-2)24(31)16-29-15-19(21-9-7-8-10-23(21)29)14-22-25(32)30(26(33)27-22)20-12-11-17(3)18(4)13-20/h7-15H,5-6,16H2,1-4H3,(H,27,33)/b22-14-
InChIKeySJDBAZRPJKIPGZ-HMAPJEAMSA-N
XLogP4.39
TPSA57.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.60
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(5Z)-3-(3,4-dimethylphenyl)-5-[(1-ethylindol-3-yl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 44714137
(5Z)-3-(3,4-dimethylphenyl)-5-[[1-(2-phenoxyethyl)indol-3-yl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 44714159
(5Z)-3-(3,4-dimethylphenyl)-5-[[1-[2-(2-methoxyphenoxy)ethyl]indol-3-yl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 44714065
2-[3-[(Z)-[1-(4-ethoxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]indol-1-yl]-N-(3-methoxypropyl)acetamide
CID 44714154
2-[3-[(Z)-(2,4-dioxo-3-propan-2-yl-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]-N,N-diethylacetamide
CID 126133896
methyl 2-[3-[(E)-[1-(3-chloro-4-methylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]indol-1-yl]acetate
CID 126237831
methyl 2-[3-[(Z)-(1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]indol-1-yl]acetate
CID 44714358
2-[3-[(E)-(1-benzyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]indol-1-yl]-N,N-diethylacetamide
CID 126149506
methyl 2-[(5Z)-5-[[1-[2-(diethylamino)-2-oxoethyl]indol-3-yl]methylidene]-3-(4-ethoxyphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate
CID 126138546
5-[(2,4-diethoxyphenyl)methylidene]-3-(3,4-dimethylphenyl)-2-sulfanylideneimidazolidin-4-one
CID 1020242
(5Z)-5-[(2,4-diethoxyphenyl)methylidene]-3-(3,4-dimethylphenyl)-2-sulfanylideneimidazolidin-4-one
CID 1020243
ethyl 2-[3-[[1-(4-ethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]indol-1-yl]acetate
CID 3942362

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(Z)-[1-(3,4-dimethylphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]indol-1-yl]-N,N-diethylacetamide?
The IUPAC name of 2-[3-[(Z)-[1-(3,4-dimethylphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]indol-1-yl]-N,N-diethylacetamide (CID 44714048) is 2-[3-[(Z)-[1-(3,4-dimethylphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]indol-1-yl]-N,N-diethylacetamide.
What is the SMILES notation for 2-[3-[(Z)-[1-(3,4-dimethylphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]indol-1-yl]-N,N-diethylacetamide?
The canonical SMILES for 2-[3-[(Z)-[1-(3,4-dimethylphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]indol-1-yl]-N,N-diethylacetamide is CCN(CC)C(=O)Cn1cc(/C=C2\NC(=S)N(c3ccc(C)c(C)c3)C2=O)c2ccccc21.
What is the InChIKey of 2-[3-[(Z)-[1-(3,4-dimethylphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]indol-1-yl]-N,N-diethylacetamide?
The InChIKey is SJDBAZRPJKIPGZ-HMAPJEAMSA-N. The full InChI is InChI=1S/C26H28N4O2S/c1-5-28(6-2)24(31)16-29-15-19(21-9-7-8-10-23(21)29)14-22-25(32)30(26(33)27-22)20-12-11-17(3)18(4)13-20/h7-15H,5-6,16H2,1-4H3,(H,27,33)/b22-14-.
What are the key properties of 2-[3-[(Z)-[1-(3,4-dimethylphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]indol-1-yl]-N,N-diethylacetamide?
2-[3-[(Z)-[1-(3,4-dimethylphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]indol-1-yl]-N,N-diethylacetamide has a molecular weight of 460.60 g/mol, XLogP of 4.39, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(Z)-[1-(3,4-dimethylphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]indol-1-yl]-N,N-diethylacetamide is sourced from PubChem (CID 44714048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).