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

C17H20N2O4S4 — CID 6533026

IUPACN-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[(5Z)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]propanamide
SMILESCCN(C(=O)C(C)N1C(=O)/C(=C/c2cccs2)SC1=S)C1CCS(=O)(=O)C1
InChIInChI=1S/C17H20N2O4S4/c1-3-18(12-6-8-27(22,23)10-12)15(20)11(2)19-16(21)14(26-17(19)24)9-13-5-4-7-25-13/h4-5,7,9,11-12H,3,6,8,10H2,1-2H3/b14-9-
InChIKeyBOSHFUUYXQYLIF-ZROIWOOFSA-N
MW444.63 g/mol
LogP2.37
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]propanamide

N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[(5Z)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]propanamide (PubChem CID 6533026) has the molecular formula C17H20N2O4S4 and a molecular weight of 444.63 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]propanamide.

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]propanamide
PubChem CID6533026
Molecular FormulaC17H20N2O4S4
Molecular Weight444.63 g/mol
Exact Mass444.03
IUPAC NameN-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[(5Z)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]propanamide
SMILESCCN(C(=O)C(C)N1C(=O)/C(=C/c2cccs2)SC1=S)C1CCS(=O)(=O)C1
InChIInChI=1S/C17H20N2O4S4/c1-3-18(12-6-8-27(22,23)10-12)15(20)11(2)19-16(21)14(26-17(19)24)9-13-5-4-7-25-13/h4-5,7,9,11-12H,3,6,8,10H2,1-2H3/b14-9-
InChIKeyBOSHFUUYXQYLIF-ZROIWOOFSA-N
XLogP2.37
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.63
LogP ≤ 52.37
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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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]propanamide?
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]propanamide (CID 6533026) is N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[(5Z)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]propanamide.
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]propanamide?
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]propanamide is CCN(C(=O)C(C)N1C(=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]propanamide?
The InChIKey is BOSHFUUYXQYLIF-ZROIWOOFSA-N. The full InChI is InChI=1S/C17H20N2O4S4/c1-3-18(12-6-8-27(22,23)10-12)15(20)11(2)19-16(21)14(26-17(19)24)9-13-5-4-7-25-13/h4-5,7,9,11-12H,3,6,8,10H2,1-2H3/b14-9-.
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]propanamide?
N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[(5Z)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]propanamide has a molecular weight of 444.63 g/mol, XLogP of 2.37, 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]propanamide is sourced from PubChem (CID 6533026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).