2-[3-[(Z)-(1,3-dimethyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]indol-1-yl]-N-(thiophen-2-ylmethyl)acetamide

C21H20N4O2S2 — CID 44714175

IUPAC2-[3-[(Z)-(1,3-dimethyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]indol-1-yl]-N-(thiophen-2-ylmethyl)acetamide
SMILESCN1C(=O)/C(=C/c2cn(CC(=O)NCc3cccs3)c3ccccc23)N(C)C1=S
InChIInChI=1S/C21H20N4O2S2/c1-23-18(20(27)24(2)21(23)28)10-14-12-25(17-8-4-3-7-16(14)17)13-19(26)22-11-15-6-5-9-29-15/h3-10,12H,11,13H2,1-2H3,(H,22,26)/b18-10-
InChIKeyYYMSYAVINFNMSB-ZDLGFXPLSA-N
MW424.55 g/mol
LogP3.05
Rot. Bonds5

About 2-[3-[(Z)-(1,3-dimethyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]indol-1-yl]-N-(thiophen-2-ylmethyl)acetamide

2-[3-[(Z)-(1,3-dimethyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]indol-1-yl]-N-(thiophen-2-ylmethyl)acetamide (PubChem CID 44714175) has the molecular formula C21H20N4O2S2 and a molecular weight of 424.55 g/mol. Its IUPAC name is 2-[3-[(Z)-(1,3-dimethyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]indol-1-yl]-N-(thiophen-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[3-[(Z)-(1,3-dimethyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]indol-1-yl]-N-(thiophen-2-ylmethyl)acetamide
PubChem CID44714175
Molecular FormulaC21H20N4O2S2
Molecular Weight424.55 g/mol
Exact Mass424.10
IUPAC Name2-[3-[(Z)-(1,3-dimethyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]indol-1-yl]-N-(thiophen-2-ylmethyl)acetamide
SMILESCN1C(=O)/C(=C/c2cn(CC(=O)NCc3cccs3)c3ccccc23)N(C)C1=S
InChIInChI=1S/C21H20N4O2S2/c1-23-18(20(27)24(2)21(23)28)10-14-12-25(17-8-4-3-7-16(14)17)13-19(26)22-11-15-6-5-9-29-15/h3-10,12H,11,13H2,1-2H3,(H,22,26)/b18-10-
InChIKeyYYMSYAVINFNMSB-ZDLGFXPLSA-N
XLogP3.05
TPSA57.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.55
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

2-(3-formylindol-1-yl)-N-(thiophen-2-ylmethyl)acetamide
CID 804447
2-[5-bromo-3-[(Z)-[1-(4-chlorophenyl)-3-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]indol-1-yl]-N-(thiophen-2-ylmethyl)acetamide
CID 126143357
2-[3-[(Z)-(2,4-dioxo-3-propyl-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]-N-(thiophen-2-ylmethyl)acetamide
CID 126132718
(5Z)-5-[(1-ethylindol-3-yl)methylidene]-1,3-dimethyl-2-sulfanylideneimidazolidin-4-one
CID 44714477
2-[3-[(Z)-[3-[2-(4-chlorophenyl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]-N-(thiophen-2-ylmethyl)acetamide
CID 126134489
2-[3-[(Z)-[2,4-dioxo-3-(2-phenylethyl)-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]-N-(thiophen-2-ylmethyl)acetamide
CID 126153218
2-[3-[(Z)-[3-[(2-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]-N-(thiophen-2-ylmethyl)acetamide
CID 126145410
2-[3-[(Z)-[1-(4-chlorophenyl)-3-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]indol-1-yl]-N-(3-methoxypropyl)acetamide
CID 44714211
2-[5-bromo-3-[(Z)-(1-ethyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]indol-1-yl]-N-(thiophen-2-ylmethyl)acetamide
CID 126131111
2-[3-[(Z)-(1,3-dimethyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]-7-ethylindol-1-yl]-N-(2-methoxyethyl)acetamide
CID 44714495
(5Z)-3-ethyl-1-methyl-5-[[1-(2-oxo-2-pyrrolidin-1-ylethyl)indol-3-yl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 44714409
2-[3-(2-fluorobenzoyl)indol-1-yl]-N-(thiophen-2-ylmethyl)acetamide
CID 1095465

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(Z)-(1,3-dimethyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]indol-1-yl]-N-(thiophen-2-ylmethyl)acetamide?
The IUPAC name of 2-[3-[(Z)-(1,3-dimethyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]indol-1-yl]-N-(thiophen-2-ylmethyl)acetamide (CID 44714175) is 2-[3-[(Z)-(1,3-dimethyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]indol-1-yl]-N-(thiophen-2-ylmethyl)acetamide.
What is the SMILES notation for 2-[3-[(Z)-(1,3-dimethyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]indol-1-yl]-N-(thiophen-2-ylmethyl)acetamide?
The canonical SMILES for 2-[3-[(Z)-(1,3-dimethyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]indol-1-yl]-N-(thiophen-2-ylmethyl)acetamide is CN1C(=O)/C(=C/c2cn(CC(=O)NCc3cccs3)c3ccccc23)N(C)C1=S.
What is the InChIKey of 2-[3-[(Z)-(1,3-dimethyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]indol-1-yl]-N-(thiophen-2-ylmethyl)acetamide?
The InChIKey is YYMSYAVINFNMSB-ZDLGFXPLSA-N. The full InChI is InChI=1S/C21H20N4O2S2/c1-23-18(20(27)24(2)21(23)28)10-14-12-25(17-8-4-3-7-16(14)17)13-19(26)22-11-15-6-5-9-29-15/h3-10,12H,11,13H2,1-2H3,(H,22,26)/b18-10-.
What are the key properties of 2-[3-[(Z)-(1,3-dimethyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]indol-1-yl]-N-(thiophen-2-ylmethyl)acetamide?
2-[3-[(Z)-(1,3-dimethyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]indol-1-yl]-N-(thiophen-2-ylmethyl)acetamide has a molecular weight of 424.55 g/mol, XLogP of 3.05, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(Z)-(1,3-dimethyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]indol-1-yl]-N-(thiophen-2-ylmethyl)acetamide is sourced from PubChem (CID 44714175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).