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

C14H14N2O4S4 — CID 41062745

IUPACN-[(3S)-1,1-dioxothiolan-3-yl]-2-[(5Z)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]acetamide
SMILESO=C(CN1C(=O)/C(=C/c2cccs2)SC1=S)N[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C14H14N2O4S4/c17-12(15-9-3-5-24(19,20)8-9)7-16-13(18)11(23-14(16)21)6-10-2-1-4-22-10/h1-2,4,6,9H,3,5,7-8H2,(H,15,17)/b11-6-/t9-/m0/s1
InChIKeyBFYKMOZZAPONIA-ISAHRAOESA-N
MW402.54 g/mol
LogP1.25
Rot. Bonds4

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

N-[(3S)-1,1-dioxothiolan-3-yl]-2-[(5Z)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]acetamide (PubChem CID 41062745) has the molecular formula C14H14N2O4S4 and a molecular weight of 402.54 g/mol. Its IUPAC name is N-[(3S)-1,1-dioxothiolan-3-yl]-2-[(5Z)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]acetamide.

Molecular Properties

Compound NameN-[(3S)-1,1-dioxothiolan-3-yl]-2-[(5Z)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]acetamide
PubChem CID41062745
Molecular FormulaC14H14N2O4S4
Molecular Weight402.54 g/mol
Exact Mass401.98
IUPAC NameN-[(3S)-1,1-dioxothiolan-3-yl]-2-[(5Z)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]acetamide
SMILESO=C(CN1C(=O)/C(=C/c2cccs2)SC1=S)N[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C14H14N2O4S4/c17-12(15-9-3-5-24(19,20)8-9)7-16-13(18)11(23-14(16)21)6-10-2-1-4-22-10/h1-2,4,6,9H,3,5,7-8H2,(H,15,17)/b11-6-/t9-/m0/s1
InChIKeyBFYKMOZZAPONIA-ISAHRAOESA-N
XLogP1.25
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.54
LogP ≤ 51.25
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

N-[(3R)-1,1-dioxothiolan-3-yl]-4-[(5E)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]butanamide
CID 35583703
N-[(3S)-1,1-dioxothiolan-3-yl]-2-[(5E)-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide
CID 51841937
N-cyclopropyl-2-[(5Z)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]acetamide
CID 42261514
N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethyl-2-[(5E)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]acetamide
CID 40986142
N-(1,1-dioxothiolan-3-yl)-2-[(5Z)-5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 6237415
N-(1-adamantyl)-2-[(5E)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]acetamide
CID 7344319
N-[(3R)-1,1-dioxothiolan-3-yl]-4-[(5E)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide
CID 92946682
N-(1,1-dioxothiolan-3-yl)-N-ethyl-3-[4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]propanamide
CID 4969887
2-[4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]-N'-phenylacetohydrazide
CID 4759734
N-(1,1-dioxothiolan-3-yl)-2-[5-[(2-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 4896583
N-(1,1-dioxothiolan-3-yl)-2-[(5Z)-5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 6227123
2-[(5E)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]-N-(4-phenylphenyl)acetamide
CID 6204106

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1,1-dioxothiolan-3-yl]-2-[(5Z)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]acetamide?
The IUPAC name of N-[(3S)-1,1-dioxothiolan-3-yl]-2-[(5Z)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]acetamide (CID 41062745) is N-[(3S)-1,1-dioxothiolan-3-yl]-2-[(5Z)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]acetamide.
What is the SMILES notation for N-[(3S)-1,1-dioxothiolan-3-yl]-2-[(5Z)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]acetamide?
The canonical SMILES for N-[(3S)-1,1-dioxothiolan-3-yl]-2-[(5Z)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]acetamide is O=C(CN1C(=O)/C(=C/c2cccs2)SC1=S)N[C@H]1CCS(=O)(=O)C1.
What is the InChIKey of N-[(3S)-1,1-dioxothiolan-3-yl]-2-[(5Z)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]acetamide?
The InChIKey is BFYKMOZZAPONIA-ISAHRAOESA-N. The full InChI is InChI=1S/C14H14N2O4S4/c17-12(15-9-3-5-24(19,20)8-9)7-16-13(18)11(23-14(16)21)6-10-2-1-4-22-10/h1-2,4,6,9H,3,5,7-8H2,(H,15,17)/b11-6-/t9-/m0/s1.
What are the key properties of N-[(3S)-1,1-dioxothiolan-3-yl]-2-[(5Z)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]acetamide?
N-[(3S)-1,1-dioxothiolan-3-yl]-2-[(5Z)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]acetamide has a molecular weight of 402.54 g/mol, XLogP of 1.25, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1,1-dioxothiolan-3-yl]-2-[(5Z)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]acetamide is sourced from PubChem (CID 41062745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).