sodium 3-(2,5-dimethyl-1,3-thiazol-4-yl)-3-oxoprop-1-en-1-olate

C8H8NNaO2S — CID 76951998

IUPACsodium 3-(2,5-dimethyl-1,3-thiazol-4-yl)-3-oxoprop-1-en-1-olate
SMILESCc1nc(C(=O)C=C[O-])c(C)s1.[Na+]
InChIInChI=1S/C8H9NO2S.Na/c1-5-8(7(11)3-4-10)9-6(2)12-5;/h3-4,10H,1-2H3;/q;+1/p-1
InChIKeyCAVULSDYHXYPEC-UHFFFAOYSA-M
MW205.21 g/mol
LogP-2.18
Rot. Bonds2

About sodium 3-(2,5-dimethyl-1,3-thiazol-4-yl)-3-oxoprop-1-en-1-olate

sodium 3-(2,5-dimethyl-1,3-thiazol-4-yl)-3-oxoprop-1-en-1-olate (PubChem CID 76951998) has the molecular formula C8H8NNaO2S and a molecular weight of 205.21 g/mol. Its IUPAC name is sodium 3-(2,5-dimethyl-1,3-thiazol-4-yl)-3-oxoprop-1-en-1-olate.

Molecular Properties

Compound Namesodium 3-(2,5-dimethyl-1,3-thiazol-4-yl)-3-oxoprop-1-en-1-olate
PubChem CID76951998
Molecular FormulaC8H8NNaO2S
Molecular Weight205.21 g/mol
Exact Mass205.02
IUPAC Namesodium 3-(2,5-dimethyl-1,3-thiazol-4-yl)-3-oxoprop-1-en-1-olate
SMILESCc1nc(C(=O)C=C[O-])c(C)s1.[Na+]
InChIInChI=1S/C8H9NO2S.Na/c1-5-8(7(11)3-4-10)9-6(2)12-5;/h3-4,10H,1-2H3;/q;+1/p-1
InChIKeyCAVULSDYHXYPEC-UHFFFAOYSA-M
XLogP-2.18
TPSA53.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.21
LogP ≤ 5-2.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of sodium 3-(2,5-dimethyl-1,3-thiazol-4-yl)-3-oxoprop-1-en-1-olate?
The IUPAC name of sodium 3-(2,5-dimethyl-1,3-thiazol-4-yl)-3-oxoprop-1-en-1-olate (CID 76951998) is sodium 3-(2,5-dimethyl-1,3-thiazol-4-yl)-3-oxoprop-1-en-1-olate.
What is the SMILES notation for sodium 3-(2,5-dimethyl-1,3-thiazol-4-yl)-3-oxoprop-1-en-1-olate?
The canonical SMILES for sodium 3-(2,5-dimethyl-1,3-thiazol-4-yl)-3-oxoprop-1-en-1-olate is Cc1nc(C(=O)C=C[O-])c(C)s1.[Na+].
What is the InChIKey of sodium 3-(2,5-dimethyl-1,3-thiazol-4-yl)-3-oxoprop-1-en-1-olate?
The InChIKey is CAVULSDYHXYPEC-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H9NO2S.Na/c1-5-8(7(11)3-4-10)9-6(2)12-5;/h3-4,10H,1-2H3;/q;+1/p-1.
What are the key properties of sodium 3-(2,5-dimethyl-1,3-thiazol-4-yl)-3-oxoprop-1-en-1-olate?
sodium 3-(2,5-dimethyl-1,3-thiazol-4-yl)-3-oxoprop-1-en-1-olate has a molecular weight of 205.21 g/mol, XLogP of -2.18, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-(2,5-dimethyl-1,3-thiazol-4-yl)-3-oxoprop-1-en-1-olate is sourced from PubChem (CID 76951998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).