ethyl (2R,3E)-2-cyano-3-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)propanoate

C10H10N2O3S2 — CID 125370804

IUPACethyl (2R,3E)-2-cyano-3-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)propanoate
SMILESCCOC(=O)[C@@H](C#N)/C=C1/SC(=S)N(C)C1=O
InChIInChI=1S/C10H10N2O3S2/c1-3-15-9(14)6(5-11)4-7-8(13)12(2)10(16)17-7/h4,6H,3H2,1-2H3/b7-4+/t6-/m1/s1
InChIKeyBHAPQGHMPVDAPV-LTYDNXFVSA-N
MW270.33 g/mol
LogP1.06
Rot. Bonds3

About ethyl (2R,3E)-2-cyano-3-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)propanoate

ethyl (2R,3E)-2-cyano-3-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)propanoate (PubChem CID 125370804) has the molecular formula C10H10N2O3S2 and a molecular weight of 270.33 g/mol. Its IUPAC name is ethyl (2R,3E)-2-cyano-3-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)propanoate.

Molecular Properties

Compound Nameethyl (2R,3E)-2-cyano-3-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)propanoate
PubChem CID125370804
Molecular FormulaC10H10N2O3S2
Molecular Weight270.33 g/mol
Exact Mass270.01
IUPAC Nameethyl (2R,3E)-2-cyano-3-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)propanoate
SMILESCCOC(=O)[C@@H](C#N)/C=C1/SC(=S)N(C)C1=O
InChIInChI=1S/C10H10N2O3S2/c1-3-15-9(14)6(5-11)4-7-8(13)12(2)10(16)17-7/h4,6H,3H2,1-2H3/b7-4+/t6-/m1/s1
InChIKeyBHAPQGHMPVDAPV-LTYDNXFVSA-N
XLogP1.06
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 51.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of ethyl (2R,3E)-2-cyano-3-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)propanoate?
The IUPAC name of ethyl (2R,3E)-2-cyano-3-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)propanoate (CID 125370804) is ethyl (2R,3E)-2-cyano-3-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)propanoate.
What is the SMILES notation for ethyl (2R,3E)-2-cyano-3-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)propanoate?
The canonical SMILES for ethyl (2R,3E)-2-cyano-3-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)propanoate is CCOC(=O)[C@@H](C#N)/C=C1/SC(=S)N(C)C1=O.
What is the InChIKey of ethyl (2R,3E)-2-cyano-3-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)propanoate?
The InChIKey is BHAPQGHMPVDAPV-LTYDNXFVSA-N. The full InChI is InChI=1S/C10H10N2O3S2/c1-3-15-9(14)6(5-11)4-7-8(13)12(2)10(16)17-7/h4,6H,3H2,1-2H3/b7-4+/t6-/m1/s1.
What are the key properties of ethyl (2R,3E)-2-cyano-3-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)propanoate?
ethyl (2R,3E)-2-cyano-3-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)propanoate has a molecular weight of 270.33 g/mol, XLogP of 1.06, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,3E)-2-cyano-3-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)propanoate is sourced from PubChem (CID 125370804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).