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

C16H20N2O3S2 — CID 126352682

IUPAC3-[(E)-[4-[(2R)-butan-2-yl]oxy-3-ethoxyphenyl]methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCOc1cc(/C=N/N2C(=O)CSC2=S)ccc1O[C@H](C)CC
InChIInChI=1S/C16H20N2O3S2/c1-4-11(3)21-13-7-6-12(8-14(13)20-5-2)9-17-18-15(19)10-23-16(18)22/h6-9,11H,4-5,10H2,1-3H3/b17-9+/t11-/m1/s1
InChIKeyOOXSMDCMWDLPAN-LBFZPMSMSA-N
MW352.48 g/mol
LogP3.46
Rot. Bonds7

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

3-[(E)-[4-[(2R)-butan-2-yl]oxy-3-ethoxyphenyl]methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 126352682) has the molecular formula C16H20N2O3S2 and a molecular weight of 352.48 g/mol. Its IUPAC name is 3-[(E)-[4-[(2R)-butan-2-yl]oxy-3-ethoxyphenyl]methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name3-[(E)-[4-[(2R)-butan-2-yl]oxy-3-ethoxyphenyl]methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID126352682
Molecular FormulaC16H20N2O3S2
Molecular Weight352.48 g/mol
Exact Mass352.09
IUPAC Name3-[(E)-[4-[(2R)-butan-2-yl]oxy-3-ethoxyphenyl]methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCOc1cc(/C=N/N2C(=O)CSC2=S)ccc1O[C@H](C)CC
InChIInChI=1S/C16H20N2O3S2/c1-4-11(3)21-13-7-6-12(8-14(13)20-5-2)9-17-18-15(19)10-23-16(18)22/h6-9,11H,4-5,10H2,1-3H3/b17-9+/t11-/m1/s1
InChIKeyOOXSMDCMWDLPAN-LBFZPMSMSA-N
XLogP3.46
TPSA51.13 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.48
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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)-[2-[(2R)-butan-2-yl]oxyphenyl]methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126351183
3-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 137068648
3-[(3-hydroxy-4-methoxyphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 23883962
3-[(E)-[4-methoxy-3-[(4-methoxyphenoxy)methyl]phenyl]methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 17026288
3-[(E)-[4-[2-(3,4-dimethylphenoxy)ethoxy]-3-methoxyphenyl]methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 5348807
(5Z)-5-[[4-[(2R)-butan-2-yl]oxy-3-ethoxyphenyl]methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126345685
3-[(4-methoxyphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1352277
3-[(3,4-dihydroxyphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4757749
3-[(E)-[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126350323
3-[(E)-[4-(difluoromethoxy)phenyl]methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 19589267
3-[(Z)-[4-(difluoromethoxy)phenyl]methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 51851921
3-[(E)-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6898426

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-[4-[(2R)-butan-2-yl]oxy-3-ethoxyphenyl]methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of 3-[(E)-[4-[(2R)-butan-2-yl]oxy-3-ethoxyphenyl]methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 126352682) is 3-[(E)-[4-[(2R)-butan-2-yl]oxy-3-ethoxyphenyl]methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for 3-[(E)-[4-[(2R)-butan-2-yl]oxy-3-ethoxyphenyl]methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for 3-[(E)-[4-[(2R)-butan-2-yl]oxy-3-ethoxyphenyl]methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one is CCOc1cc(/C=N/N2C(=O)CSC2=S)ccc1O[C@H](C)CC.
What is the InChIKey of 3-[(E)-[4-[(2R)-butan-2-yl]oxy-3-ethoxyphenyl]methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is OOXSMDCMWDLPAN-LBFZPMSMSA-N. The full InChI is InChI=1S/C16H20N2O3S2/c1-4-11(3)21-13-7-6-12(8-14(13)20-5-2)9-17-18-15(19)10-23-16(18)22/h6-9,11H,4-5,10H2,1-3H3/b17-9+/t11-/m1/s1.
What are the key properties of 3-[(E)-[4-[(2R)-butan-2-yl]oxy-3-ethoxyphenyl]methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one?
3-[(E)-[4-[(2R)-butan-2-yl]oxy-3-ethoxyphenyl]methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 352.48 g/mol, XLogP of 3.46, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-[4-[(2R)-butan-2-yl]oxy-3-ethoxyphenyl]methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 126352682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).