N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[(5Z)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]acetamide

C16H18N2O4S4 — CID 6225353

IUPACN-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[(5Z)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]acetamide
SMILESCCN(C(=O)CN1C(=O)/C(=C/c2cccs2)SC1=S)C1CCS(=O)(=O)C1
InChIInChI=1S/C16H18N2O4S4/c1-2-17(11-5-7-26(21,22)10-11)14(19)9-18-15(20)13(25-16(18)23)8-12-4-3-6-24-12/h3-4,6,8,11H,2,5,7,9-10H2,1H3/b13-8-
InChIKeyOTBJXAWSGHUWSH-JYRVWZFOSA-N
MW430.60 g/mol
LogP1.98
Rot. Bonds5

About N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[(5Z)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]acetamide

N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[(5Z)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]acetamide (PubChem CID 6225353) has the molecular formula C16H18N2O4S4 and a molecular weight of 430.60 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[(5Z)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]acetamide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[(5Z)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]acetamide
PubChem CID6225353
Molecular FormulaC16H18N2O4S4
Molecular Weight430.60 g/mol
Exact Mass430.01
IUPAC NameN-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[(5Z)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]acetamide
SMILESCCN(C(=O)CN1C(=O)/C(=C/c2cccs2)SC1=S)C1CCS(=O)(=O)C1
InChIInChI=1S/C16H18N2O4S4/c1-2-17(11-5-7-26(21,22)10-11)14(19)9-18-15(20)13(25-16(18)23)8-12-4-3-6-24-12/h3-4,6,8,11H,2,5,7,9-10H2,1H3/b13-8-
InChIKeyOTBJXAWSGHUWSH-JYRVWZFOSA-N
XLogP1.98
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.60
LogP ≤ 51.98
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

(5Z)-3-(1,1-dioxothiolan-3-yl)-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-4-one
CID 5916927
(E)-N-[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]-N-ethyl-3-thiophen-2-ylprop-2-enamide
CID 6224188
(5E)-3-[2-oxo-2-(pyrrolidin-1-yl)ethyl]-5-(thiophen-2-ylmethylidene)-1,3-thiazolidine-2,4-dione
CID 1210771
3-(1,1-Dioxidotetrahydro-3-thienyl)-5-(2-thienylmethylene)-2-thioxo-1,3-thiazolidin-4-one
CID 5721301
N-(1,1-dioxidotetrahydrothiophen-3-yl)-N-methyl-2-[(5Z)-4-oxo-5-(thiophen-2-ylmethylidene)-2-thioxo-1,3-thiazolidin-3-yl]propanamide
CID 6533001
N-(1,1-dioxidotetrahydrothiophen-3-yl)-N-ethyl-2-[(5Z)-4-oxo-5-(thiophen-2-ylmethylidene)-2-thioxo-1,3-thiazolidin-3-yl]propanamide
CID 6533026
2-[(5Z)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]-N,N-diethylacetamide
CID 43004769
(5Z)-3-(2-oxo-2-pyrrolidin-1-ylethyl)-5-(thiophen-2-ylmethylidene)-1,3-thiazolidine-2,4-dione
CID 1210772
(E)-N-(1,1-dioxidotetrahydrothiophen-3-yl)-N-ethyl-4-(4-oxo-5-(thiophen-2-ylmethylene)-2-thioxothiazolidin-3-yl)butanamide
CID 18592961
(Z)-3-(1,1-dioxidotetrahydrothiophen-3-yl)-5-((3-methylthiophen-2-yl)methylene)-2-thioxothiazolidin-4-one
CID 5337156
(E)-2-(4-oxo-5-(thiophen-2-ylmethylene)-2-thioxothiazolidin-3-yl)ethanesulfonic acid
CID 7729982
3-(2-Oxo-2-pyrrolidin-1-ylethyl)-5-(thiophen-2-ylmethylidene)-1,3-thiazolidine-2,4-dione
CID 3870869

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[(5Z)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]acetamide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[(5Z)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]acetamide (CID 6225353) is N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[(5Z)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]acetamide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[(5Z)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]acetamide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[(5Z)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]acetamide is CCN(C(=O)CN1C(=O)/C(=C/c2cccs2)SC1=S)C1CCS(=O)(=O)C1.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[(5Z)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]acetamide?
The InChIKey is OTBJXAWSGHUWSH-JYRVWZFOSA-N. The full InChI is InChI=1S/C16H18N2O4S4/c1-2-17(11-5-7-26(21,22)10-11)14(19)9-18-15(20)13(25-16(18)23)8-12-4-3-6-24-12/h3-4,6,8,11H,2,5,7,9-10H2,1H3/b13-8-.
What are the key properties of N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[(5Z)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]acetamide?
N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[(5Z)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]acetamide has a molecular weight of 430.60 g/mol, XLogP of 1.98, 5 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-2-[(5Z)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]acetamide is sourced from PubChem (CID 6225353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).