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

C21H26N2O5S3 — CID 50739559

IUPACN-(1,1-dioxothiolan-3-yl)-N-ethyl-4-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide
SMILESCCN(C(=O)CCCN1C(=O)/C(=C/c2ccc(OC)cc2)SC1=S)C1CCS(=O)(=O)C1
InChIInChI=1S/C21H26N2O5S3/c1-3-22(16-10-12-31(26,27)14-16)19(24)5-4-11-23-20(25)18(30-21(23)29)13-15-6-8-17(28-2)9-7-15/h6-9,13,16H,3-5,10-12,14H2,1-2H3/b18-13-
InChIKeySNZDMFKZYXHBOC-AQTBWJFISA-N
MW482.65 g/mol
LogP2.71
Rot. Bonds8

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

N-(1,1-dioxothiolan-3-yl)-N-ethyl-4-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide (PubChem CID 50739559) has the molecular formula C21H26N2O5S3 and a molecular weight of 482.65 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-N-ethyl-4-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-N-ethyl-4-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide
PubChem CID50739559
Molecular FormulaC21H26N2O5S3
Molecular Weight482.65 g/mol
Exact Mass482.10
IUPAC NameN-(1,1-dioxothiolan-3-yl)-N-ethyl-4-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide
SMILESCCN(C(=O)CCCN1C(=O)/C(=C/c2ccc(OC)cc2)SC1=S)C1CCS(=O)(=O)C1
InChIInChI=1S/C21H26N2O5S3/c1-3-22(16-10-12-31(26,27)14-16)19(24)5-4-11-23-20(25)18(30-21(23)29)13-15-6-8-17(28-2)9-7-15/h6-9,13,16H,3-5,10-12,14H2,1-2H3/b18-13-
InChIKeySNZDMFKZYXHBOC-AQTBWJFISA-N
XLogP2.71
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.65
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-(1,1-dioxothiolan-3-yl)-N-ethyl-3-[(5E)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide
CID 46924286
N-[(4-chlorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-3-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide
CID 45128805
N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide
CID 4895072
2-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethylacetamide
CID 40986783
N-[(2-chloro-6-fluorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-3-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide
CID 18884195
4-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylbutanamide
CID 92949057
N-(1,1-dioxothiolan-3-yl)-N-ethyl-3-[4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]propanamide
CID 4969887
N-(1,1-dioxothiolan-3-yl)-2-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[[5-(2-methylcyclopropyl)furan-2-yl]methyl]acetamide
CID 19244320
N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethyl-2-[(5E)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]acetamide
CID 40986142
N-(1,1-dioxothiolan-3-yl)-2-[5-[(3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-methylacetamide
CID 4975639
N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide
CID 4975149
5-[(4-methoxyphenyl)methylidene]-3-(3-methoxypropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3114658

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-N-ethyl-4-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-N-ethyl-4-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide (CID 50739559) is N-(1,1-dioxothiolan-3-yl)-N-ethyl-4-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-N-ethyl-4-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-N-ethyl-4-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide is CCN(C(=O)CCCN1C(=O)/C(=C/c2ccc(OC)cc2)SC1=S)C1CCS(=O)(=O)C1.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-N-ethyl-4-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide?
The InChIKey is SNZDMFKZYXHBOC-AQTBWJFISA-N. The full InChI is InChI=1S/C21H26N2O5S3/c1-3-22(16-10-12-31(26,27)14-16)19(24)5-4-11-23-20(25)18(30-21(23)29)13-15-6-8-17(28-2)9-7-15/h6-9,13,16H,3-5,10-12,14H2,1-2H3/b18-13-.
What are the key properties of N-(1,1-dioxothiolan-3-yl)-N-ethyl-4-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide?
N-(1,1-dioxothiolan-3-yl)-N-ethyl-4-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide has a molecular weight of 482.65 g/mol, XLogP of 2.71, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothiolan-3-yl)-N-ethyl-4-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide is sourced from PubChem (CID 50739559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).