ethyl (2Z)-2-[(5S)-3,5-dimethyl-1,4-dioxo-1,3-thiazolidin-2-ylidene]acetate

C9H13NO4S — CID 102495300

IUPACethyl (2Z)-2-[(5S)-3,5-dimethyl-1,4-dioxo-1,3-thiazolidin-2-ylidene]acetate
SMILESCCOC(=O)/C=C1/N(C)C(=O)[C@H](C)S1=O
InChIInChI=1S/C9H13NO4S/c1-4-14-8(11)5-7-10(3)9(12)6(2)15(7)13/h5-6H,4H2,1-3H3/b7-5-/t6-,15?/m0/s1
InChIKeyDBDQTTRESPRBOC-JEHCJBGJSA-N
MW231.27 g/mol
LogP0.00
Rot. Bonds2

About ethyl (2Z)-2-[(5S)-3,5-dimethyl-1,4-dioxo-1,3-thiazolidin-2-ylidene]acetate

ethyl (2Z)-2-[(5S)-3,5-dimethyl-1,4-dioxo-1,3-thiazolidin-2-ylidene]acetate (PubChem CID 102495300) has the molecular formula C9H13NO4S and a molecular weight of 231.27 g/mol. Its IUPAC name is ethyl (2Z)-2-[(5S)-3,5-dimethyl-1,4-dioxo-1,3-thiazolidin-2-ylidene]acetate.

Molecular Properties

Compound Nameethyl (2Z)-2-[(5S)-3,5-dimethyl-1,4-dioxo-1,3-thiazolidin-2-ylidene]acetate
PubChem CID102495300
Molecular FormulaC9H13NO4S
Molecular Weight231.27 g/mol
Exact Mass231.06
IUPAC Nameethyl (2Z)-2-[(5S)-3,5-dimethyl-1,4-dioxo-1,3-thiazolidin-2-ylidene]acetate
SMILESCCOC(=O)/C=C1/N(C)C(=O)[C@H](C)S1=O
InChIInChI=1S/C9H13NO4S/c1-4-14-8(11)5-7-10(3)9(12)6(2)15(7)13/h5-6H,4H2,1-3H3/b7-5-/t6-,15?/m0/s1
InChIKeyDBDQTTRESPRBOC-JEHCJBGJSA-N
XLogP0.00
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.27
LogP ≤ 50.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (2Z)-2-[(5S)-3,5-dimethyl-1,4-dioxo-1,3-thiazolidin-2-ylidene]acetate?
The IUPAC name of ethyl (2Z)-2-[(5S)-3,5-dimethyl-1,4-dioxo-1,3-thiazolidin-2-ylidene]acetate (CID 102495300) is ethyl (2Z)-2-[(5S)-3,5-dimethyl-1,4-dioxo-1,3-thiazolidin-2-ylidene]acetate.
What is the SMILES notation for ethyl (2Z)-2-[(5S)-3,5-dimethyl-1,4-dioxo-1,3-thiazolidin-2-ylidene]acetate?
The canonical SMILES for ethyl (2Z)-2-[(5S)-3,5-dimethyl-1,4-dioxo-1,3-thiazolidin-2-ylidene]acetate is CCOC(=O)/C=C1/N(C)C(=O)[C@H](C)S1=O.
What is the InChIKey of ethyl (2Z)-2-[(5S)-3,5-dimethyl-1,4-dioxo-1,3-thiazolidin-2-ylidene]acetate?
The InChIKey is DBDQTTRESPRBOC-JEHCJBGJSA-N. The full InChI is InChI=1S/C9H13NO4S/c1-4-14-8(11)5-7-10(3)9(12)6(2)15(7)13/h5-6H,4H2,1-3H3/b7-5-/t6-,15?/m0/s1.
What are the key properties of ethyl (2Z)-2-[(5S)-3,5-dimethyl-1,4-dioxo-1,3-thiazolidin-2-ylidene]acetate?
ethyl (2Z)-2-[(5S)-3,5-dimethyl-1,4-dioxo-1,3-thiazolidin-2-ylidene]acetate has a molecular weight of 231.27 g/mol, XLogP of 0.00, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z)-2-[(5S)-3,5-dimethyl-1,4-dioxo-1,3-thiazolidin-2-ylidene]acetate is sourced from PubChem (CID 102495300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).