N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-2-[(5E)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]propanamide

C15H14N2O4S4 — CID 6226060

IUPACN-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-2-[(5E)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]propanamide
SMILESCC(C(=O)NC1C=CS(=O)(=O)C1)N1C(=O)/C(=C\c2cccs2)SC1=S
InChIInChI=1S/C15H14N2O4S4/c1-9(13(18)16-10-4-6-25(20,21)8-10)17-14(19)12(24-15(17)22)7-11-3-2-5-23-11/h2-7,9-10H,8H2,1H3,(H,16,18)/b12-7+
InChIKeyCHJGTWWHJNTCPL-KPKJPENVSA-N
MW414.56 g/mol
LogP1.76
Rot. Bonds4

About N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-2-[(5E)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]propanamide

N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-2-[(5E)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]propanamide (PubChem CID 6226060) has the molecular formula C15H14N2O4S4 and a molecular weight of 414.56 g/mol. Its IUPAC name is N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-2-[(5E)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]propanamide.

Molecular Properties

Compound NameN-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-2-[(5E)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]propanamide
PubChem CID6226060
Molecular FormulaC15H14N2O4S4
Molecular Weight414.56 g/mol
Exact Mass413.98
IUPAC NameN-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-2-[(5E)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]propanamide
SMILESCC(C(=O)NC1C=CS(=O)(=O)C1)N1C(=O)/C(=C\c2cccs2)SC1=S
InChIInChI=1S/C15H14N2O4S4/c1-9(13(18)16-10-4-6-25(20,21)8-10)17-14(19)12(24-15(17)22)7-11-3-2-5-23-11/h2-7,9-10H,8H2,1H3,(H,16,18)/b12-7+
InChIKeyCHJGTWWHJNTCPL-KPKJPENVSA-N
XLogP1.76
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.56
LogP ≤ 51.76
H-Bond Donors ≤ 51
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

(2S)-2-[(5E)-5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]propanamide
CID 51834073
2-[(5Z)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]-N-(1,3-thiazol-2-yl)propanamide
CID 16631856
N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-3-[(5Z)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]propanamide
CID 6225276
3-[[(2S)-2-[(5Z)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]propanoyl]amino]benzoic acid
CID 41493358
2-hydroxy-5-[[(2R)-2-[(5E)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]propanoyl]amino]benzoic acid
CID 92946355
2-hydroxy-5-[2-[(5E)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]propanoylamino]benzoic acid
CID 6226179
2-hydroxy-5-[2-[4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]propanoylamino]benzoic acid
CID 4896548
(2S)-2-[(5Z)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]butanedioic acid
CID 2027430
(2R)-2-[(5E)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]butanedioic acid
CID 2027436
(5Z)-3-[(1R)-1-phenylethyl]-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-4-one
CID 6981609
3-(1-phenylethyl)-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-4-one
CID 2874018
N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-4-[(2,4-dioxo-3-propan-2-yl-1,3-thiazolidin-5-ylidene)methyl]benzamide
CID 4893306

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-2-[(5E)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]propanamide?
The IUPAC name of N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-2-[(5E)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]propanamide (CID 6226060) is N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-2-[(5E)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]propanamide.
What is the SMILES notation for N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-2-[(5E)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]propanamide?
The canonical SMILES for N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-2-[(5E)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]propanamide is CC(C(=O)NC1C=CS(=O)(=O)C1)N1C(=O)/C(=C\c2cccs2)SC1=S.
What is the InChIKey of N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-2-[(5E)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]propanamide?
The InChIKey is CHJGTWWHJNTCPL-KPKJPENVSA-N. The full InChI is InChI=1S/C15H14N2O4S4/c1-9(13(18)16-10-4-6-25(20,21)8-10)17-14(19)12(24-15(17)22)7-11-3-2-5-23-11/h2-7,9-10H,8H2,1H3,(H,16,18)/b12-7+.
What are the key properties of N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-2-[(5E)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]propanamide?
N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-2-[(5E)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]propanamide has a molecular weight of 414.56 g/mol, XLogP of 1.76, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-2-[(5E)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]propanamide is sourced from PubChem (CID 6226060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).