N-[2-[(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethyl]-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetamide

C22H21N3O4S3 — CID 55498504

IUPACN-[2-[(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethyl]-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetamide
SMILESO=C(CN1CCc2sccc2C1)NCCN1C(=O)/C(=C\c2ccc3c(c2)OCO3)SC1=S
InChIInChI=1S/C22H21N3O4S3/c26-20(12-24-6-3-18-15(11-24)4-8-31-18)23-5-7-25-21(27)19(32-22(25)30)10-14-1-2-16-17(9-14)29-13-28-16/h1-2,4,8-10H,3,5-7,11-13H2,(H,23,26)/b19-10+
InChIKeyLUMUCYJMANMTGA-VXLYETTFSA-N
MW487.63 g/mol
LogP2.85
Rot. Bonds6

About N-[2-[(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethyl]-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetamide

N-[2-[(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethyl]-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetamide (PubChem CID 55498504) has the molecular formula C22H21N3O4S3 and a molecular weight of 487.63 g/mol. Its IUPAC name is N-[2-[(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethyl]-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetamide.

Molecular Properties

Compound NameN-[2-[(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethyl]-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetamide
PubChem CID55498504
Molecular FormulaC22H21N3O4S3
Molecular Weight487.63 g/mol
Exact Mass487.07
IUPAC NameN-[2-[(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethyl]-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetamide
SMILESO=C(CN1CCc2sccc2C1)NCCN1C(=O)/C(=C\c2ccc3c(c2)OCO3)SC1=S
InChIInChI=1S/C22H21N3O4S3/c26-20(12-24-6-3-18-15(11-24)4-8-31-18)23-5-7-25-21(27)19(32-22(25)30)10-14-1-2-16-17(9-14)29-13-28-16/h1-2,4,8-10H,3,5-7,11-13H2,(H,23,26)/b19-10+
InChIKeyLUMUCYJMANMTGA-VXLYETTFSA-N
XLogP2.85
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.63
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-[2-[(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethyl]-2-phenoxyacetamide
CID 16601667
N-[2-[(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethyl]-2-methylbenzamide
CID 17484124
6-[5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-methylpiperazin-1-yl)hexanamide
CID 4759364
4-[5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(1,3-thiazol-2-yl)butanamide
CID 2913191
N-[2-[(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethyl]-2-(4-cyanophenoxy)acetamide
CID 16601677
5-(1,3-benzodioxol-5-ylmethylidene)-3-(2-hydroxyethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 71832930
N-[2-[(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethyl]-3-methylfuran-2-carboxamide
CID 16601710
3-(2-aminoethyl)-5-(1,3-benzodioxol-5-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 53441167
N-[2-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]pentanamide
CID 8839891
3-(2-aminoethyl)-5-(1,3-benzodioxol-5-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one;hydrochloride
CID 53441166
N-[2-[(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-(N-ethylanilino)acetamide
CID 55434696
3-[5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2-chlorophenyl)propanamide
CID 3142984

Frequently Asked Questions

What is the IUPAC name of N-[2-[(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethyl]-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetamide?
The IUPAC name of N-[2-[(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethyl]-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetamide (CID 55498504) is N-[2-[(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethyl]-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetamide.
What is the SMILES notation for N-[2-[(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethyl]-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetamide?
The canonical SMILES for N-[2-[(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethyl]-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetamide is O=C(CN1CCc2sccc2C1)NCCN1C(=O)/C(=C\c2ccc3c(c2)OCO3)SC1=S.
What is the InChIKey of N-[2-[(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethyl]-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetamide?
The InChIKey is LUMUCYJMANMTGA-VXLYETTFSA-N. The full InChI is InChI=1S/C22H21N3O4S3/c26-20(12-24-6-3-18-15(11-24)4-8-31-18)23-5-7-25-21(27)19(32-22(25)30)10-14-1-2-16-17(9-14)29-13-28-16/h1-2,4,8-10H,3,5-7,11-13H2,(H,23,26)/b19-10+.
What are the key properties of N-[2-[(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethyl]-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetamide?
N-[2-[(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethyl]-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetamide has a molecular weight of 487.63 g/mol, XLogP of 2.85, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethyl]-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetamide is sourced from PubChem (CID 55498504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).