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

C18H22N2O4S4 — CID 18592961

IUPACN-(1,1-dioxothiolan-3-yl)-N-ethyl-4-[(5E)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]butanamide
SMILESCCN(C(=O)CCCN1C(=O)/C(=C\c2cccs2)SC1=S)C1CCS(=O)(=O)C1
InChIInChI=1S/C18H22N2O4S4/c1-2-19(13-7-10-28(23,24)12-13)16(21)6-3-8-20-17(22)15(27-18(20)25)11-14-5-4-9-26-14/h4-5,9,11,13H,2-3,6-8,10,12H2,1H3/b15-11+
InChIKeyJGTBSZXVVGWTPA-RVDMUPIBSA-N
MW458.65 g/mol
LogP2.77
Rot. Bonds7

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

N-(1,1-dioxothiolan-3-yl)-N-ethyl-4-[(5E)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]butanamide (PubChem CID 18592961) has the molecular formula C18H22N2O4S4 and a molecular weight of 458.65 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-N-ethyl-4-[(5E)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]butanamide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-N-ethyl-4-[(5E)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]butanamide
PubChem CID18592961
Molecular FormulaC18H22N2O4S4
Molecular Weight458.65 g/mol
Exact Mass458.05
IUPAC NameN-(1,1-dioxothiolan-3-yl)-N-ethyl-4-[(5E)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]butanamide
SMILESCCN(C(=O)CCCN1C(=O)/C(=C\c2cccs2)SC1=S)C1CCS(=O)(=O)C1
InChIInChI=1S/C18H22N2O4S4/c1-2-19(13-7-10-28(23,24)12-13)16(21)6-3-8-20-17(22)15(27-18(20)25)11-14-5-4-9-26-14/h4-5,9,11,13H,2-3,6-8,10,12H2,1H3/b15-11+
InChIKeyJGTBSZXVVGWTPA-RVDMUPIBSA-N
XLogP2.77
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.65
LogP ≤ 52.77
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
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
(Z)-3-(1,1-dioxidotetrahydrothiophen-3-yl)-5-((3-methylthiophen-2-yl)methylene)-2-thioxothiazolidin-4-one
CID 5337156
(5E)-3-[4-Oxo-4-(1-pyrrolidinyl)butyl]-5-(2-thienylmethylene)-2-thioxo-1,3-thiazolidin-4-one
CID 1370701
(E)-2-(4-oxo-5-(thiophen-2-ylmethylene)-2-thioxothiazolidin-3-yl)ethanesulfonic acid
CID 7729982
(5E)-3-[3-Oxo-3-(1-pyrrolidinyl)propyl]-5-(2-thienylmethylene)-2-thioxo-1,3-thiazolidin-4-one
CID 1370635
3-(3-Oxo-3-pyrrolidinylpropyl)-5-(2-thienylmethylene)-2-thioxo-1,3-thiazolidin-4-one
CID 1370636
N-(tert-butyl)-4-[4-oxo-5-(2-thienylmethylene)-2-thioxo-1,3-thiazolidin-3-yl]butanamide
CID 1632279
(E)-N-cyclopentyl-4-(4-oxo-5-(thiophen-2-ylmethylene)-2-thioxothiazolidin-3-yl)butanamide
CID 7023514
(5Z)-3-[4-(4-methylpiperazin-1-yl)-4-oxobutyl]-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-4-one
CID 1632246

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-N-ethyl-4-[(5E)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]butanamide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-N-ethyl-4-[(5E)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]butanamide (CID 18592961) is N-(1,1-dioxothiolan-3-yl)-N-ethyl-4-[(5E)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]butanamide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-N-ethyl-4-[(5E)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]butanamide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-N-ethyl-4-[(5E)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]butanamide is CCN(C(=O)CCCN1C(=O)/C(=C\c2cccs2)SC1=S)C1CCS(=O)(=O)C1.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-N-ethyl-4-[(5E)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]butanamide?
The InChIKey is JGTBSZXVVGWTPA-RVDMUPIBSA-N. The full InChI is InChI=1S/C18H22N2O4S4/c1-2-19(13-7-10-28(23,24)12-13)16(21)6-3-8-20-17(22)15(27-18(20)25)11-14-5-4-9-26-14/h4-5,9,11,13H,2-3,6-8,10,12H2,1H3/b15-11+.
What are the key properties of N-(1,1-dioxothiolan-3-yl)-N-ethyl-4-[(5E)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]butanamide?
N-(1,1-dioxothiolan-3-yl)-N-ethyl-4-[(5E)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]butanamide has a molecular weight of 458.65 g/mol, XLogP of 2.77, 7 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-[(5E)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]butanamide is sourced from PubChem (CID 18592961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).