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

C22H25N3O2S2 — CID 126154659

IUPACN-cyclopentyl-2-[7-ethyl-3-[(Z)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]acetamide
SMILESCCc1cccc2c(/C=C3\SC(=S)N(C)C3=O)cn(CC(=O)NC3CCCC3)c12
InChIInChI=1S/C22H25N3O2S2/c1-3-14-7-6-10-17-15(11-18-21(27)24(2)22(28)29-18)12-25(20(14)17)13-19(26)23-16-8-4-5-9-16/h6-7,10-12,16H,3-5,8-9,13H2,1-2H3,(H,23,26)/b18-11-
InChIKeyYUCSEOLMTNZQSU-WQRHYEAKSA-N
MW427.60 g/mol
LogP4.09
Rot. Bonds5

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

N-cyclopentyl-2-[7-ethyl-3-[(Z)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]acetamide (PubChem CID 126154659) has the molecular formula C22H25N3O2S2 and a molecular weight of 427.60 g/mol. Its IUPAC name is N-cyclopentyl-2-[7-ethyl-3-[(Z)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]acetamide.

Molecular Properties

Compound NameN-cyclopentyl-2-[7-ethyl-3-[(Z)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]acetamide
PubChem CID126154659
Molecular FormulaC22H25N3O2S2
Molecular Weight427.60 g/mol
Exact Mass427.14
IUPAC NameN-cyclopentyl-2-[7-ethyl-3-[(Z)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]acetamide
SMILESCCc1cccc2c(/C=C3\SC(=S)N(C)C3=O)cn(CC(=O)NC3CCCC3)c12
InChIInChI=1S/C22H25N3O2S2/c1-3-14-7-6-10-17-15(11-18-21(27)24(2)22(28)29-18)12-25(20(14)17)13-19(26)23-16-8-4-5-9-16/h6-7,10-12,16H,3-5,8-9,13H2,1-2H3,(H,23,26)/b18-11-
InChIKeyYUCSEOLMTNZQSU-WQRHYEAKSA-N
XLogP4.09
TPSA54.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.60
LogP ≤ 54.09
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-cyclohexyl-2-[7-ethyl-3-[(Z)-[3-(2-methylpropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetamide
CID 126130912
N-cyclopentyl-2-[7-ethyl-3-[(Z)-(1-ethyl-3-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]indol-1-yl]acetamide
CID 44714219
N-cyclohexyl-2-[7-ethyl-3-[(Z)-(1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]indol-1-yl]acetamide
CID 44714356
N-cyclopentyl-2-[7-ethyl-3-[(Z)-[3-[(2-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetamide
CID 126139771
N-cyclopentyl-2-[3-[(Z)-(2,4-dioxo-3-prop-2-ynyl-1,3-thiazolidin-5-ylidene)methyl]-7-ethylindol-1-yl]acetamide
CID 126152398
2-[3-[(Z)-[3-[(4-chlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-7-ethylindol-1-yl]-N-cyclopentylacetamide
CID 126149045
2-[3-[(Z)-[3-(3-chlorophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-7-ethylindol-1-yl]-N-cyclohexylacetamide
CID 126136482
2-[3-[(Z)-[3-[(4-bromophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-7-ethylindol-1-yl]-N-cyclohexylacetamide
CID 126146645
(5Z)-3-(2-cyclopentylethyl)-5-[[7-ethyl-1-(2-morpholin-4-yl-2-oxoethyl)indol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126136058
2-(3-acetyl-7-ethylindol-1-yl)-N-cyclopentylacetamide
CID 2972257
(5Z)-5-[[1-[(3,4-dichlorophenyl)methyl]-7-ethylindol-3-yl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126139019
2-[3-[(Z)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 126132204

Frequently Asked Questions

What is the IUPAC name of N-cyclopentyl-2-[7-ethyl-3-[(Z)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]acetamide?
The IUPAC name of N-cyclopentyl-2-[7-ethyl-3-[(Z)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]acetamide (CID 126154659) is N-cyclopentyl-2-[7-ethyl-3-[(Z)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]acetamide.
What is the SMILES notation for N-cyclopentyl-2-[7-ethyl-3-[(Z)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]acetamide?
The canonical SMILES for N-cyclopentyl-2-[7-ethyl-3-[(Z)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]acetamide is CCc1cccc2c(/C=C3\SC(=S)N(C)C3=O)cn(CC(=O)NC3CCCC3)c12.
What is the InChIKey of N-cyclopentyl-2-[7-ethyl-3-[(Z)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]acetamide?
The InChIKey is YUCSEOLMTNZQSU-WQRHYEAKSA-N. The full InChI is InChI=1S/C22H25N3O2S2/c1-3-14-7-6-10-17-15(11-18-21(27)24(2)22(28)29-18)12-25(20(14)17)13-19(26)23-16-8-4-5-9-16/h6-7,10-12,16H,3-5,8-9,13H2,1-2H3,(H,23,26)/b18-11-.
What are the key properties of N-cyclopentyl-2-[7-ethyl-3-[(Z)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]acetamide?
N-cyclopentyl-2-[7-ethyl-3-[(Z)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]acetamide has a molecular weight of 427.60 g/mol, XLogP of 4.09, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopentyl-2-[7-ethyl-3-[(Z)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]acetamide is sourced from PubChem (CID 126154659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).