4-(5-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide

C13H18N4O2S4 — CID 17033943

IUPAC4-(5-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide
SMILESCCSc1nnc(NC(=O)CCCN2C(=O)C(CC)SC2=S)s1
InChIInChI=1S/C13H18N4O2S4/c1-3-8-10(19)17(13(20)22-8)7-5-6-9(18)14-11-15-16-12(23-11)21-4-2/h8H,3-7H2,1-2H3,(H,14,15,18)
InChIKeyKYPKMPPJDJEYIK-UHFFFAOYSA-N
MW390.58 g/mol
LogP3.01
Rot. Bonds8

About 4-(5-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide

4-(5-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide (PubChem CID 17033943) has the molecular formula C13H18N4O2S4 and a molecular weight of 390.58 g/mol. Its IUPAC name is 4-(5-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide.

Molecular Properties

Compound Name4-(5-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide
PubChem CID17033943
Molecular FormulaC13H18N4O2S4
Molecular Weight390.58 g/mol
Exact Mass390.03
IUPAC Name4-(5-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide
SMILESCCSc1nnc(NC(=O)CCCN2C(=O)C(CC)SC2=S)s1
InChIInChI=1S/C13H18N4O2S4/c1-3-8-10(19)17(13(20)22-8)7-5-6-9(18)14-11-15-16-12(23-11)21-4-2/h8H,3-7H2,1-2H3,(H,14,15,18)
InChIKeyKYPKMPPJDJEYIK-UHFFFAOYSA-N
XLogP3.01
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.58
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'rhod_sat_A(33)', 'substructure': 'N/A'}, {'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(5-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide?
The IUPAC name of 4-(5-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide (CID 17033943) is 4-(5-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide.
What is the SMILES notation for 4-(5-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide?
The canonical SMILES for 4-(5-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide is CCSc1nnc(NC(=O)CCCN2C(=O)C(CC)SC2=S)s1.
What is the InChIKey of 4-(5-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide?
The InChIKey is KYPKMPPJDJEYIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O2S4/c1-3-8-10(19)17(13(20)22-8)7-5-6-9(18)14-11-15-16-12(23-11)21-4-2/h8H,3-7H2,1-2H3,(H,14,15,18).
What are the key properties of 4-(5-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide?
4-(5-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide has a molecular weight of 390.58 g/mol, XLogP of 3.01, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide is sourced from PubChem (CID 17033943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).