3-[(E)-[2-[(2R)-butan-2-yl]oxyphenyl]methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one

C14H16N2O2S2 — CID 126351183

IUPAC3-[(E)-[2-[(2R)-butan-2-yl]oxyphenyl]methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCC[C@@H](C)Oc1ccccc1/C=N/N1C(=O)CSC1=S
InChIInChI=1S/C14H16N2O2S2/c1-3-10(2)18-12-7-5-4-6-11(12)8-15-16-13(17)9-20-14(16)19/h4-8,10H,3,9H2,1-2H3/b15-8+/t10-/m1/s1
InChIKeyKUGUQEHZEPTFNX-XBLUXWHVSA-N
MW308.43 g/mol
LogP3.06
Rot. Bonds5

About 3-[(E)-[2-[(2R)-butan-2-yl]oxyphenyl]methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one

3-[(E)-[2-[(2R)-butan-2-yl]oxyphenyl]methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 126351183) has the molecular formula C14H16N2O2S2 and a molecular weight of 308.43 g/mol. Its IUPAC name is 3-[(E)-[2-[(2R)-butan-2-yl]oxyphenyl]methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name3-[(E)-[2-[(2R)-butan-2-yl]oxyphenyl]methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID126351183
Molecular FormulaC14H16N2O2S2
Molecular Weight308.43 g/mol
Exact Mass308.07
IUPAC Name3-[(E)-[2-[(2R)-butan-2-yl]oxyphenyl]methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCC[C@@H](C)Oc1ccccc1/C=N/N1C(=O)CSC1=S
InChIInChI=1S/C14H16N2O2S2/c1-3-10(2)18-12-7-5-4-6-11(12)8-15-16-13(17)9-20-14(16)19/h4-8,10H,3,9H2,1-2H3/b15-8+/t10-/m1/s1
InChIKeyKUGUQEHZEPTFNX-XBLUXWHVSA-N
XLogP3.06
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.43
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'rhod_sat_A(33)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-[(E)-[4-[(2R)-butan-2-yl]oxy-3-ethoxyphenyl]methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126352682
3-[(E)-(2,3-dimethoxyphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 19589115
3-[(E)-[2-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126334949
2-[2-methoxy-6-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)iminomethyl]phenoxy]acetic acid
CID 126356447
2-[(2-butan-2-yloxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 168576135
2-sulfanylidene-3-[(2,4,5-trimethoxyphenyl)methylideneamino]-1,3-thiazolidin-4-one
CID 23848886
2-sulfanylidene-3-[(E)-(2,4,5-trimethoxyphenyl)methylideneamino]-1,3-thiazolidin-4-one
CID 124581257
3-(2-phenylpropylideneamino)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4198374
3-(quinolin-8-ylmethylideneamino)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4893215
3-[(E)-(4-methoxyphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 5341305
3-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 137120233
3-[(E)-[4-(difluoromethoxy)phenyl]methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 19589267

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-[2-[(2R)-butan-2-yl]oxyphenyl]methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of 3-[(E)-[2-[(2R)-butan-2-yl]oxyphenyl]methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 126351183) is 3-[(E)-[2-[(2R)-butan-2-yl]oxyphenyl]methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for 3-[(E)-[2-[(2R)-butan-2-yl]oxyphenyl]methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for 3-[(E)-[2-[(2R)-butan-2-yl]oxyphenyl]methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one is CC[C@@H](C)Oc1ccccc1/C=N/N1C(=O)CSC1=S.
What is the InChIKey of 3-[(E)-[2-[(2R)-butan-2-yl]oxyphenyl]methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is KUGUQEHZEPTFNX-XBLUXWHVSA-N. The full InChI is InChI=1S/C14H16N2O2S2/c1-3-10(2)18-12-7-5-4-6-11(12)8-15-16-13(17)9-20-14(16)19/h4-8,10H,3,9H2,1-2H3/b15-8+/t10-/m1/s1.
What are the key properties of 3-[(E)-[2-[(2R)-butan-2-yl]oxyphenyl]methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one?
3-[(E)-[2-[(2R)-butan-2-yl]oxyphenyl]methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 308.43 g/mol, XLogP of 3.06, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-[2-[(2R)-butan-2-yl]oxyphenyl]methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 126351183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).