3-[(E)-[4-(3-methylbutoxy)phenyl]methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one

C15H18N2O2S2 — CID 6902631

IUPAC3-[(E)-[4-(3-methylbutoxy)phenyl]methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCC(C)CCOc1ccc(/C=N/N2C(=O)CSC2=S)cc1
InChIInChI=1S/C15H18N2O2S2/c1-11(2)7-8-19-13-5-3-12(4-6-13)9-16-17-14(18)10-21-15(17)20/h3-6,9,11H,7-8,10H2,1-2H3/b16-9+
InChIKeyAHTPVCUAPFZWBT-CXUHLZMHSA-N
MW322.46 g/mol
LogP3.31
Rot. Bonds6

About 3-[(E)-[4-(3-methylbutoxy)phenyl]methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one

3-[(E)-[4-(3-methylbutoxy)phenyl]methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 6902631) has the molecular formula C15H18N2O2S2 and a molecular weight of 322.46 g/mol. Its IUPAC name is 3-[(E)-[4-(3-methylbutoxy)phenyl]methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name3-[(E)-[4-(3-methylbutoxy)phenyl]methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID6902631
Molecular FormulaC15H18N2O2S2
Molecular Weight322.46 g/mol
Exact Mass322.08
IUPAC Name3-[(E)-[4-(3-methylbutoxy)phenyl]methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCC(C)CCOc1ccc(/C=N/N2C(=O)CSC2=S)cc1
InChIInChI=1S/C15H18N2O2S2/c1-11(2)7-8-19-13-5-3-12(4-6-13)9-16-17-14(18)10-21-15(17)20/h3-6,9,11H,7-8,10H2,1-2H3/b16-9+
InChIKeyAHTPVCUAPFZWBT-CXUHLZMHSA-N
XLogP3.31
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.46
LogP ≤ 53.31
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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Frequently Asked Questions

What is the IUPAC name of 3-[(E)-[4-(3-methylbutoxy)phenyl]methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of 3-[(E)-[4-(3-methylbutoxy)phenyl]methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 6902631) is 3-[(E)-[4-(3-methylbutoxy)phenyl]methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for 3-[(E)-[4-(3-methylbutoxy)phenyl]methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for 3-[(E)-[4-(3-methylbutoxy)phenyl]methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one is CC(C)CCOc1ccc(/C=N/N2C(=O)CSC2=S)cc1.
What is the InChIKey of 3-[(E)-[4-(3-methylbutoxy)phenyl]methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is AHTPVCUAPFZWBT-CXUHLZMHSA-N. The full InChI is InChI=1S/C15H18N2O2S2/c1-11(2)7-8-19-13-5-3-12(4-6-13)9-16-17-14(18)10-21-15(17)20/h3-6,9,11H,7-8,10H2,1-2H3/b16-9+.
What are the key properties of 3-[(E)-[4-(3-methylbutoxy)phenyl]methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one?
3-[(E)-[4-(3-methylbutoxy)phenyl]methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 322.46 g/mol, XLogP of 3.31, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-[4-(3-methylbutoxy)phenyl]methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 6902631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).