ethyl 2,2-dimethyl-5H-1,3-thiazole-4-carboxylate;prop-1-en-2-olate

C11H18NO3S- — CID 159620761

IUPACethyl 2,2-dimethyl-5H-1,3-thiazole-4-carboxylate;prop-1-en-2-olate
SMILESC=C(C)[O-].CCOC(=O)C1=NC(C)(C)SC1
InChIInChI=1S/C8H13NO2S.C3H6O/c1-4-11-7(10)6-5-12-8(2,3)9-6;1-3(2)4/h4-5H2,1-3H3;4H,1H2,2H3/p-1
InChIKeyYXUYGQMUKBTXCN-UHFFFAOYSA-M
MW244.34 g/mol
LogP1.35
Rot. Bonds2

About ethyl 2,2-dimethyl-5H-1,3-thiazole-4-carboxylate;prop-1-en-2-olate

ethyl 2,2-dimethyl-5H-1,3-thiazole-4-carboxylate;prop-1-en-2-olate (PubChem CID 159620761) has the molecular formula C11H18NO3S- and a molecular weight of 244.34 g/mol. Its IUPAC name is ethyl 2,2-dimethyl-5H-1,3-thiazole-4-carboxylate;prop-1-en-2-olate.

Molecular Properties

Compound Nameethyl 2,2-dimethyl-5H-1,3-thiazole-4-carboxylate;prop-1-en-2-olate
PubChem CID159620761
Molecular FormulaC11H18NO3S-
Molecular Weight244.34 g/mol
Exact Mass244.10
IUPAC Nameethyl 2,2-dimethyl-5H-1,3-thiazole-4-carboxylate;prop-1-en-2-olate
SMILESC=C(C)[O-].CCOC(=O)C1=NC(C)(C)SC1
InChIInChI=1S/C8H13NO2S.C3H6O/c1-4-11-7(10)6-5-12-8(2,3)9-6;1-3(2)4/h4-5H2,1-3H3;4H,1H2,2H3/p-1
InChIKeyYXUYGQMUKBTXCN-UHFFFAOYSA-M
XLogP1.35
TPSA61.72 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.34
LogP ≤ 51.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2,2-dimethyl-5H-1,3-thiazole-4-carboxylate;prop-1-en-2-olate?
The IUPAC name of ethyl 2,2-dimethyl-5H-1,3-thiazole-4-carboxylate;prop-1-en-2-olate (CID 159620761) is ethyl 2,2-dimethyl-5H-1,3-thiazole-4-carboxylate;prop-1-en-2-olate.
What is the SMILES notation for ethyl 2,2-dimethyl-5H-1,3-thiazole-4-carboxylate;prop-1-en-2-olate?
The canonical SMILES for ethyl 2,2-dimethyl-5H-1,3-thiazole-4-carboxylate;prop-1-en-2-olate is C=C(C)[O-].CCOC(=O)C1=NC(C)(C)SC1.
What is the InChIKey of ethyl 2,2-dimethyl-5H-1,3-thiazole-4-carboxylate;prop-1-en-2-olate?
The InChIKey is YXUYGQMUKBTXCN-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H13NO2S.C3H6O/c1-4-11-7(10)6-5-12-8(2,3)9-6;1-3(2)4/h4-5H2,1-3H3;4H,1H2,2H3/p-1.
What are the key properties of ethyl 2,2-dimethyl-5H-1,3-thiazole-4-carboxylate;prop-1-en-2-olate?
ethyl 2,2-dimethyl-5H-1,3-thiazole-4-carboxylate;prop-1-en-2-olate has a molecular weight of 244.34 g/mol, XLogP of 1.35, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,2-dimethyl-5H-1,3-thiazole-4-carboxylate;prop-1-en-2-olate is sourced from PubChem (CID 159620761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).