2-[7-ethyl-3-[(Z)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]-N-(3-methoxypropyl)acetamide

C22H27N3O3S2 — CID 126148167

IUPAC2-[7-ethyl-3-[(Z)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]-N-(3-methoxypropyl)acetamide
SMILESCCc1cccc2c(/C=C3\SC(=S)N(CC)C3=O)cn(CC(=O)NCCCOC)c12
InChIInChI=1S/C22H27N3O3S2/c1-4-15-8-6-9-17-16(12-18-21(27)25(5-2)22(29)30-18)13-24(20(15)17)14-19(26)23-10-7-11-28-3/h6,8-9,12-13H,4-5,7,10-11,14H2,1-3H3,(H,23,26)/b18-12-
InChIKeyJKDQWFWICSJQEJ-PDGQHHTCSA-N
MW445.61 g/mol
LogP3.58
Rot. Bonds9

About 2-[7-ethyl-3-[(Z)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]-N-(3-methoxypropyl)acetamide

2-[7-ethyl-3-[(Z)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]-N-(3-methoxypropyl)acetamide (PubChem CID 126148167) has the molecular formula C22H27N3O3S2 and a molecular weight of 445.61 g/mol. Its IUPAC name is 2-[7-ethyl-3-[(Z)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]-N-(3-methoxypropyl)acetamide.

Molecular Properties

Compound Name2-[7-ethyl-3-[(Z)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]-N-(3-methoxypropyl)acetamide
PubChem CID126148167
Molecular FormulaC22H27N3O3S2
Molecular Weight445.61 g/mol
Exact Mass445.15
IUPAC Name2-[7-ethyl-3-[(Z)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]-N-(3-methoxypropyl)acetamide
SMILESCCc1cccc2c(/C=C3\SC(=S)N(CC)C3=O)cn(CC(=O)NCCCOC)c12
InChIInChI=1S/C22H27N3O3S2/c1-4-15-8-6-9-17-16(12-18-21(27)25(5-2)22(29)30-18)13-24(20(15)17)14-19(26)23-10-7-11-28-3/h6,8-9,12-13H,4-5,7,10-11,14H2,1-3H3,(H,23,26)/b18-12-
InChIKeyJKDQWFWICSJQEJ-PDGQHHTCSA-N
XLogP3.58
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.61
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[3-[(Z)-(2,4-dioxo-3-propan-2-yl-1,3-thiazolidin-5-ylidene)methyl]-7-ethylindol-1-yl]-N-(3-methoxypropyl)acetamide
CID 126131391
2-[3-[(Z)-[3-[(2,4-dichlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-7-ethylindol-1-yl]-N-(3-methoxypropyl)acetamide
CID 126141547
2-[3-[(Z)-(2,4-dioxo-3-phenacyl-1,3-thiazolidin-5-ylidene)methyl]-7-ethylindol-1-yl]-N-(2-methoxyethyl)acetamide
CID 126141157
2-[7-ethyl-3-[(Z)-(1-ethyl-3-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]indol-1-yl]-N-(2-methoxyethyl)acetamide
CID 44714469
2-[7-ethyl-3-[(Z)-(1-ethyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]indol-1-yl]-N-(2-methoxyethyl)acetamide
CID 44714198
2-[7-ethyl-3-[(Z)-[3-[2-(4-fluorophenoxy)ethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]-N-(2-methoxyethyl)acetamide
CID 126136749
2-[3-[(Z)-[3-[(4-methoxyphenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]-N-(3-methoxypropyl)acetamide
CID 126155476
2-[3-[(Z)-(1,3-dimethyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]-7-ethylindol-1-yl]-N-(2-methoxyethyl)acetamide
CID 44714495
2-[7-ethyl-3-[(Z)-[3-[(4-methoxyphenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]-N-(thiophen-2-ylmethyl)acetamide
CID 126151186
2-[7-ethyl-3-[(3-ethyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]acetamide
CID 3441222
(5Z)-5-[[7-ethyl-1-[(2-fluorophenyl)methyl]indol-3-yl]methylidene]-3-(2-methoxyethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126131036
(5Z)-5-[[1-[(4-chlorophenyl)methyl]-7-ethylindol-3-yl]methylidene]-3-(2-methoxyethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126151053

Frequently Asked Questions

What is the IUPAC name of 2-[7-ethyl-3-[(Z)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]-N-(3-methoxypropyl)acetamide?
The IUPAC name of 2-[7-ethyl-3-[(Z)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]-N-(3-methoxypropyl)acetamide (CID 126148167) is 2-[7-ethyl-3-[(Z)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]-N-(3-methoxypropyl)acetamide.
What is the SMILES notation for 2-[7-ethyl-3-[(Z)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]-N-(3-methoxypropyl)acetamide?
The canonical SMILES for 2-[7-ethyl-3-[(Z)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]-N-(3-methoxypropyl)acetamide is CCc1cccc2c(/C=C3\SC(=S)N(CC)C3=O)cn(CC(=O)NCCCOC)c12.
What is the InChIKey of 2-[7-ethyl-3-[(Z)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]-N-(3-methoxypropyl)acetamide?
The InChIKey is JKDQWFWICSJQEJ-PDGQHHTCSA-N. The full InChI is InChI=1S/C22H27N3O3S2/c1-4-15-8-6-9-17-16(12-18-21(27)25(5-2)22(29)30-18)13-24(20(15)17)14-19(26)23-10-7-11-28-3/h6,8-9,12-13H,4-5,7,10-11,14H2,1-3H3,(H,23,26)/b18-12-.
What are the key properties of 2-[7-ethyl-3-[(Z)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]-N-(3-methoxypropyl)acetamide?
2-[7-ethyl-3-[(Z)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]-N-(3-methoxypropyl)acetamide has a molecular weight of 445.61 g/mol, XLogP of 3.58, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-ethyl-3-[(Z)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]-N-(3-methoxypropyl)acetamide is sourced from PubChem (CID 126148167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).