2-[(3E)-2,4-difluoro-5-propan-2-yloxypenta-1,3-dien-3-yl]-1,3-thiazole-4-carboxylic acid

C12H13F2NO3S — CID 88851089

IUPAC2-[(3E)-2,4-difluoro-5-propan-2-yloxypenta-1,3-dien-3-yl]-1,3-thiazole-4-carboxylic acid
SMILESC=C(F)/C(=C(\F)COC(C)C)c1nc(C(=O)O)cs1
InChIInChI=1S/C12H13F2NO3S/c1-6(2)18-4-8(14)10(7(3)13)11-15-9(5-19-11)12(16)17/h5-6H,3-4H2,1-2H3,(H,16,17)/b10-8+
InChIKeyYBPYAPMQDVVUOY-CSKARUKUSA-N
MW289.30 g/mol
LogP3.43
Rot. Bonds6

About 2-[(3E)-2,4-difluoro-5-propan-2-yloxypenta-1,3-dien-3-yl]-1,3-thiazole-4-carboxylic acid

2-[(3E)-2,4-difluoro-5-propan-2-yloxypenta-1,3-dien-3-yl]-1,3-thiazole-4-carboxylic acid (PubChem CID 88851089) has the molecular formula C12H13F2NO3S and a molecular weight of 289.30 g/mol. Its IUPAC name is 2-[(3E)-2,4-difluoro-5-propan-2-yloxypenta-1,3-dien-3-yl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[(3E)-2,4-difluoro-5-propan-2-yloxypenta-1,3-dien-3-yl]-1,3-thiazole-4-carboxylic acid
PubChem CID88851089
Molecular FormulaC12H13F2NO3S
Molecular Weight289.30 g/mol
Exact Mass289.06
IUPAC Name2-[(3E)-2,4-difluoro-5-propan-2-yloxypenta-1,3-dien-3-yl]-1,3-thiazole-4-carboxylic acid
SMILESC=C(F)/C(=C(\F)COC(C)C)c1nc(C(=O)O)cs1
InChIInChI=1S/C12H13F2NO3S/c1-6(2)18-4-8(14)10(7(3)13)11-15-9(5-19-11)12(16)17/h5-6H,3-4H2,1-2H3,(H,16,17)/b10-8+
InChIKeyYBPYAPMQDVVUOY-CSKARUKUSA-N
XLogP3.43
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.30
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(3E)-2,4-difluoro-5-propan-2-yloxypenta-1,3-dien-3-yl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[(3E)-2,4-difluoro-5-propan-2-yloxypenta-1,3-dien-3-yl]-1,3-thiazole-4-carboxylic acid (CID 88851089) is 2-[(3E)-2,4-difluoro-5-propan-2-yloxypenta-1,3-dien-3-yl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[(3E)-2,4-difluoro-5-propan-2-yloxypenta-1,3-dien-3-yl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[(3E)-2,4-difluoro-5-propan-2-yloxypenta-1,3-dien-3-yl]-1,3-thiazole-4-carboxylic acid is C=C(F)/C(=C(\F)COC(C)C)c1nc(C(=O)O)cs1.
What is the InChIKey of 2-[(3E)-2,4-difluoro-5-propan-2-yloxypenta-1,3-dien-3-yl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is YBPYAPMQDVVUOY-CSKARUKUSA-N. The full InChI is InChI=1S/C12H13F2NO3S/c1-6(2)18-4-8(14)10(7(3)13)11-15-9(5-19-11)12(16)17/h5-6H,3-4H2,1-2H3,(H,16,17)/b10-8+.
What are the key properties of 2-[(3E)-2,4-difluoro-5-propan-2-yloxypenta-1,3-dien-3-yl]-1,3-thiazole-4-carboxylic acid?
2-[(3E)-2,4-difluoro-5-propan-2-yloxypenta-1,3-dien-3-yl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 289.30 g/mol, XLogP of 3.43, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3E)-2,4-difluoro-5-propan-2-yloxypenta-1,3-dien-3-yl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 88851089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).