ethane;2-methoxy-2-(1,3-thiazol-4-yl)pent-4-ynoic acid

C11H15NO3S — CID 153379462

IUPACethane;2-methoxy-2-(1,3-thiazol-4-yl)pent-4-ynoic acid
SMILESC#CCC(OC)(C(=O)O)c1cscn1.CC
InChIInChI=1S/C9H9NO3S.C2H6/c1-3-4-9(13-2,8(11)12)7-5-14-6-10-7;1-2/h1,5-6H,4H2,2H3,(H,11,12);1-2H3
InChIKeyPLTNPIYIJZPCEU-UHFFFAOYSA-N
MW241.31 g/mol
LogP2.12
Rot. Bonds4

About ethane;2-methoxy-2-(1,3-thiazol-4-yl)pent-4-ynoic acid

ethane;2-methoxy-2-(1,3-thiazol-4-yl)pent-4-ynoic acid (PubChem CID 153379462) has the molecular formula C11H15NO3S and a molecular weight of 241.31 g/mol. Its IUPAC name is ethane;2-methoxy-2-(1,3-thiazol-4-yl)pent-4-ynoic acid.

Molecular Properties

Compound Nameethane;2-methoxy-2-(1,3-thiazol-4-yl)pent-4-ynoic acid
PubChem CID153379462
Molecular FormulaC11H15NO3S
Molecular Weight241.31 g/mol
Exact Mass241.08
IUPAC Nameethane;2-methoxy-2-(1,3-thiazol-4-yl)pent-4-ynoic acid
SMILESC#CCC(OC)(C(=O)O)c1cscn1.CC
InChIInChI=1S/C9H9NO3S.C2H6/c1-3-4-9(13-2,8(11)12)7-5-14-6-10-7;1-2/h1,5-6H,4H2,2H3,(H,11,12);1-2H3
InChIKeyPLTNPIYIJZPCEU-UHFFFAOYSA-N
XLogP2.12
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.31
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;2-methoxy-2-(1,3-thiazol-4-yl)pent-4-ynoic acid?
The IUPAC name of ethane;2-methoxy-2-(1,3-thiazol-4-yl)pent-4-ynoic acid (CID 153379462) is ethane;2-methoxy-2-(1,3-thiazol-4-yl)pent-4-ynoic acid.
What is the SMILES notation for ethane;2-methoxy-2-(1,3-thiazol-4-yl)pent-4-ynoic acid?
The canonical SMILES for ethane;2-methoxy-2-(1,3-thiazol-4-yl)pent-4-ynoic acid is C#CCC(OC)(C(=O)O)c1cscn1.CC.
What is the InChIKey of ethane;2-methoxy-2-(1,3-thiazol-4-yl)pent-4-ynoic acid?
The InChIKey is PLTNPIYIJZPCEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO3S.C2H6/c1-3-4-9(13-2,8(11)12)7-5-14-6-10-7;1-2/h1,5-6H,4H2,2H3,(H,11,12);1-2H3.
What are the key properties of ethane;2-methoxy-2-(1,3-thiazol-4-yl)pent-4-ynoic acid?
ethane;2-methoxy-2-(1,3-thiazol-4-yl)pent-4-ynoic acid has a molecular weight of 241.31 g/mol, XLogP of 2.12, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-methoxy-2-(1,3-thiazol-4-yl)pent-4-ynoic acid is sourced from PubChem (CID 153379462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).