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

C9H9NO3S — CID 146282714

IUPAC2-methoxy-2-(1,3-thiazol-4-yl)pent-4-ynoic acid
SMILESC#CCC(OC)(C(=O)O)c1cscn1
InChIInChI=1S/C9H9NO3S/c1-3-4-9(13-2,8(11)12)7-5-14-6-10-7/h1,5-6H,4H2,2H3,(H,11,12)
InChIKeyWHWGSQZCAQTRFY-UHFFFAOYSA-N
MW211.24 g/mol
LogP1.09
Rot. Bonds4

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

2-methoxy-2-(1,3-thiazol-4-yl)pent-4-ynoic acid (PubChem CID 146282714) has the molecular formula C9H9NO3S and a molecular weight of 211.24 g/mol. Its IUPAC name is 2-methoxy-2-(1,3-thiazol-4-yl)pent-4-ynoic acid.

Molecular Properties

Compound Name2-methoxy-2-(1,3-thiazol-4-yl)pent-4-ynoic acid
PubChem CID146282714
Molecular FormulaC9H9NO3S
Molecular Weight211.24 g/mol
Exact Mass211.03
IUPAC Name2-methoxy-2-(1,3-thiazol-4-yl)pent-4-ynoic acid
SMILESC#CCC(OC)(C(=O)O)c1cscn1
InChIInChI=1S/C9H9NO3S/c1-3-4-9(13-2,8(11)12)7-5-14-6-10-7/h1,5-6H,4H2,2H3,(H,11,12)
InChIKeyWHWGSQZCAQTRFY-UHFFFAOYSA-N
XLogP1.09
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.24
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 167014791
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CID 169608079
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CID 170444430
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CID 83828970
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CID 83831815
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CID 84670115

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-2-(1,3-thiazol-4-yl)pent-4-ynoic acid?
The IUPAC name of 2-methoxy-2-(1,3-thiazol-4-yl)pent-4-ynoic acid (CID 146282714) is 2-methoxy-2-(1,3-thiazol-4-yl)pent-4-ynoic acid.
What is the SMILES notation for 2-methoxy-2-(1,3-thiazol-4-yl)pent-4-ynoic acid?
The canonical SMILES for 2-methoxy-2-(1,3-thiazol-4-yl)pent-4-ynoic acid is C#CCC(OC)(C(=O)O)c1cscn1.
What is the InChIKey of 2-methoxy-2-(1,3-thiazol-4-yl)pent-4-ynoic acid?
The InChIKey is WHWGSQZCAQTRFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO3S/c1-3-4-9(13-2,8(11)12)7-5-14-6-10-7/h1,5-6H,4H2,2H3,(H,11,12).
What are the key properties of 2-methoxy-2-(1,3-thiazol-4-yl)pent-4-ynoic acid?
2-methoxy-2-(1,3-thiazol-4-yl)pent-4-ynoic acid has a molecular weight of 211.24 g/mol, XLogP of 1.09, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-2-(1,3-thiazol-4-yl)pent-4-ynoic acid is sourced from PubChem (CID 146282714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).