[(5E)-5-(2,2-dimethylpropylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]methyl formate

C10H13NO3S2 — CID 118000066

IUPAC[(5E)-5-(2,2-dimethylpropylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]methyl formate
SMILESCC(C)(C)/C=C1/SC(=S)N(COC=O)C1=O
InChIInChI=1S/C10H13NO3S2/c1-10(2,3)4-7-8(13)11(5-14-6-12)9(15)16-7/h4,6H,5H2,1-3H3/b7-4+
InChIKeyPXHAQCUBDLDTDT-QPJJXVBHSA-N
MW259.35 g/mol
LogP1.91
Rot. Bonds3

About [(5E)-5-(2,2-dimethylpropylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]methyl formate

[(5E)-5-(2,2-dimethylpropylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]methyl formate (PubChem CID 118000066) has the molecular formula C10H13NO3S2 and a molecular weight of 259.35 g/mol. Its IUPAC name is [(5E)-5-(2,2-dimethylpropylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]methyl formate.

Molecular Properties

Compound Name[(5E)-5-(2,2-dimethylpropylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]methyl formate
PubChem CID118000066
Molecular FormulaC10H13NO3S2
Molecular Weight259.35 g/mol
Exact Mass259.03
IUPAC Name[(5E)-5-(2,2-dimethylpropylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]methyl formate
SMILESCC(C)(C)/C=C1/SC(=S)N(COC=O)C1=O
InChIInChI=1S/C10H13NO3S2/c1-10(2,3)4-7-8(13)11(5-14-6-12)9(15)16-7/h4,6H,5H2,1-3H3/b7-4+
InChIKeyPXHAQCUBDLDTDT-QPJJXVBHSA-N
XLogP1.91
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[5-(2,2-dimethylpropylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate
CID 131873631
(5Z)-5-(2,2-dimethylpropylidene)-3-(2-oxo-2-piperidin-1-ylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 14711713
[5-[(4-ethyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]methyl formate
CID 76790793
[(5Z)-5-[[(3aS,8bS)-4-(4-methoxyphenyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]methyl formate
CID 118082130
ethane;(5E)-3-ethyl-5-ethylidene-2-sulfanylidene-1,3-thiazolidin-4-one
CID 143798056
[5-[[4-[4-[bis(formyloxymethyl)amino]phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]methyl formate
CID 76790812
[5-[[3-(1,3-dimethoxy-2-phenylpropan-2-yl)oxy-4-[2-(4-fluorophenyl)ethoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]methyl formate
CID 76702157
methyl (2Z)-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)acetate
CID 139237263
2-[(5Z)-5-ethylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid;tungsten
CID 59475930
(5E)-5-ethylidene-3-(2-oxopropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126709713
propyl 3-[(5Z)-5-[(4-tert-butylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate
CID 19182630
3-prop-2-enyl-5-prop-2-enylidene-2-sulfanylidene-1,3-thiazolidin-4-one
CID 57127546

Frequently Asked Questions

What is the IUPAC name of [(5E)-5-(2,2-dimethylpropylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]methyl formate?
The IUPAC name of [(5E)-5-(2,2-dimethylpropylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]methyl formate (CID 118000066) is [(5E)-5-(2,2-dimethylpropylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]methyl formate.
What is the SMILES notation for [(5E)-5-(2,2-dimethylpropylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]methyl formate?
The canonical SMILES for [(5E)-5-(2,2-dimethylpropylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]methyl formate is CC(C)(C)/C=C1/SC(=S)N(COC=O)C1=O.
What is the InChIKey of [(5E)-5-(2,2-dimethylpropylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]methyl formate?
The InChIKey is PXHAQCUBDLDTDT-QPJJXVBHSA-N. The full InChI is InChI=1S/C10H13NO3S2/c1-10(2,3)4-7-8(13)11(5-14-6-12)9(15)16-7/h4,6H,5H2,1-3H3/b7-4+.
What are the key properties of [(5E)-5-(2,2-dimethylpropylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]methyl formate?
[(5E)-5-(2,2-dimethylpropylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]methyl formate has a molecular weight of 259.35 g/mol, XLogP of 1.91, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(5E)-5-(2,2-dimethylpropylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]methyl formate is sourced from PubChem (CID 118000066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).