N-[2-(1H-imidazol-5-yl)ethyl]-4-[5-[(3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide

C20H22N4O3S2 — CID 4892665

IUPACN-[2-(1H-imidazol-5-yl)ethyl]-4-[5-[(3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide
SMILESCOc1cccc(C=C2SC(=S)N(CCCC(=O)NCCc3cnc[nH]3)C2=O)c1
InChIInChI=1S/C20H22N4O3S2/c1-27-16-5-2-4-14(10-16)11-17-19(26)24(20(28)29-17)9-3-6-18(25)22-8-7-15-12-21-13-23-15/h2,4-5,10-13H,3,6-9H2,1H3,(H,21,23)(H,22,25)
InChIKeyWCWLRALMWIWRLJ-UHFFFAOYSA-N
MW430.56 g/mol
LogP2.76
Rot. Bonds9

About N-[2-(1H-imidazol-5-yl)ethyl]-4-[5-[(3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide

N-[2-(1H-imidazol-5-yl)ethyl]-4-[5-[(3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide (PubChem CID 4892665) has the molecular formula C20H22N4O3S2 and a molecular weight of 430.56 g/mol. Its IUPAC name is N-[2-(1H-imidazol-5-yl)ethyl]-4-[5-[(3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide.

Molecular Properties

Compound NameN-[2-(1H-imidazol-5-yl)ethyl]-4-[5-[(3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide
PubChem CID4892665
Molecular FormulaC20H22N4O3S2
Molecular Weight430.56 g/mol
Exact Mass430.11
IUPAC NameN-[2-(1H-imidazol-5-yl)ethyl]-4-[5-[(3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide
SMILESCOc1cccc(C=C2SC(=S)N(CCCC(=O)NCCc3cnc[nH]3)C2=O)c1
InChIInChI=1S/C20H22N4O3S2/c1-27-16-5-2-4-14(10-16)11-17-19(26)24(20(28)29-17)9-3-6-18(25)22-8-7-15-12-21-13-23-15/h2,4-5,10-13H,3,6-9H2,1H3,(H,21,23)(H,22,25)
InChIKeyWCWLRALMWIWRLJ-UHFFFAOYSA-N
XLogP2.76
TPSA87.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.56
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-butyl-4-[(5Z)-5-[(3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide
CID 7344239
4-[5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[2-(1H-imidazol-5-yl)ethyl]butanamide
CID 4893381
2-[5-[(3-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[2-(1H-imidazol-5-yl)ethyl]acetamide
CID 4971615
4-[5-[(3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
CID 3805604
4-[5-[(3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(3-morpholin-4-ylpropyl)butanamide
CID 4756939
10-[(5Z)-5-[(3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]decanoic acid
CID 27429203
11-[5-[(3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]undecanoic acid
CID 4514375
4-[5-[(3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-pyridin-2-ylbutanamide
CID 4756934
N-[2-(1H-imidazol-5-yl)ethyl]-3-[4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]propanamide
CID 4870069
N-(4-hydroxyphenyl)-4-[5-[(3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide
CID 4756839
N-[2-(1H-imidazol-5-yl)ethyl]-2-[5-[(2-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide
CID 4900744
4-[5-[(3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(3-methylphenyl)butanamide
CID 4756831

Frequently Asked Questions

What is the IUPAC name of N-[2-(1H-imidazol-5-yl)ethyl]-4-[5-[(3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide?
The IUPAC name of N-[2-(1H-imidazol-5-yl)ethyl]-4-[5-[(3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide (CID 4892665) is N-[2-(1H-imidazol-5-yl)ethyl]-4-[5-[(3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide.
What is the SMILES notation for N-[2-(1H-imidazol-5-yl)ethyl]-4-[5-[(3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide?
The canonical SMILES for N-[2-(1H-imidazol-5-yl)ethyl]-4-[5-[(3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide is COc1cccc(C=C2SC(=S)N(CCCC(=O)NCCc3cnc[nH]3)C2=O)c1.
What is the InChIKey of N-[2-(1H-imidazol-5-yl)ethyl]-4-[5-[(3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide?
The InChIKey is WCWLRALMWIWRLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O3S2/c1-27-16-5-2-4-14(10-16)11-17-19(26)24(20(28)29-17)9-3-6-18(25)22-8-7-15-12-21-13-23-15/h2,4-5,10-13H,3,6-9H2,1H3,(H,21,23)(H,22,25).
What are the key properties of N-[2-(1H-imidazol-5-yl)ethyl]-4-[5-[(3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide?
N-[2-(1H-imidazol-5-yl)ethyl]-4-[5-[(3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide has a molecular weight of 430.56 g/mol, XLogP of 2.76, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1H-imidazol-5-yl)ethyl]-4-[5-[(3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide is sourced from PubChem (CID 4892665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).