3-[2-fluoro-4-(thiadiazole-5-carbonylamino)phenyl]prop-2-enoic acid

C12H8FN3O3S — CID 77069484

IUPAC3-[2-fluoro-4-(thiadiazole-5-carbonylamino)phenyl]prop-2-enoic acid
SMILESO=C(O)C=Cc1ccc(NC(=O)c2cnns2)cc1F
InChIInChI=1S/C12H8FN3O3S/c13-9-5-8(3-1-7(9)2-4-11(17)18)15-12(19)10-6-14-16-20-10/h1-6H,(H,15,19)(H,17,18)
InChIKeyODWBDZOCVPDDCH-UHFFFAOYSA-N
MW293.28 g/mol
LogP2.03
Rot. Bonds4

About 3-[2-fluoro-4-(thiadiazole-5-carbonylamino)phenyl]prop-2-enoic acid

3-[2-fluoro-4-(thiadiazole-5-carbonylamino)phenyl]prop-2-enoic acid (PubChem CID 77069484) has the molecular formula C12H8FN3O3S and a molecular weight of 293.28 g/mol. Its IUPAC name is 3-[2-fluoro-4-(thiadiazole-5-carbonylamino)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[2-fluoro-4-(thiadiazole-5-carbonylamino)phenyl]prop-2-enoic acid
PubChem CID77069484
Molecular FormulaC12H8FN3O3S
Molecular Weight293.28 g/mol
Exact Mass293.03
IUPAC Name3-[2-fluoro-4-(thiadiazole-5-carbonylamino)phenyl]prop-2-enoic acid
SMILESO=C(O)C=Cc1ccc(NC(=O)c2cnns2)cc1F
InChIInChI=1S/C12H8FN3O3S/c13-9-5-8(3-1-7(9)2-4-11(17)18)15-12(19)10-6-14-16-20-10/h1-6H,(H,15,19)(H,17,18)
InChIKeyODWBDZOCVPDDCH-UHFFFAOYSA-N
XLogP2.03
TPSA92.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.28
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-[2-fluoro-4-[(5-methylfuran-2-carbonyl)amino]phenyl]prop-2-enoic acid
CID 77069448
3-[4-(tert-butylcarbamoylamino)-2-fluorophenyl]prop-2-enoic acid
CID 77069562
3-[2-fluoro-4-(2-methylbutanoylamino)phenyl]prop-2-enoic acid
CID 77069469
3-[2-fluoro-4-(3-methylbutanoylamino)phenyl]prop-2-enoic acid
CID 77069411
3-[2-fluoro-4-[(2-methoxyacetyl)amino]phenyl]prop-2-enoic acid
CID 77069445
3-[2-fluoro-4-(piperidine-1-carbonylamino)phenyl]prop-2-enoic acid
CID 79156921
3-[4-[(2-cyclopropylacetyl)amino]-2-fluorophenyl]prop-2-enoic acid
CID 77069539
N-(3-hydroxyphenyl)thiadiazole-5-carboxamide
CID 65215150
(E)-3-[4-(thiadiazol-5-ylcarbamoyl)-3-pyridinyl]prop-2-enoic acid
CID 114913989
(E)-3-(2,4-difluorophenyl)prop-2-enoic acid
CID 5374945
3-fluoro-4-(thiadiazole-5-carbonylamino)benzoic acid
CID 55157917
3-[2-[(3-chloro-4-fluorophenyl)carbamoyl]thiophen-3-yl]prop-2-enoic acid
CID 77007757

Frequently Asked Questions

What is the IUPAC name of 3-[2-fluoro-4-(thiadiazole-5-carbonylamino)phenyl]prop-2-enoic acid?
The IUPAC name of 3-[2-fluoro-4-(thiadiazole-5-carbonylamino)phenyl]prop-2-enoic acid (CID 77069484) is 3-[2-fluoro-4-(thiadiazole-5-carbonylamino)phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[2-fluoro-4-(thiadiazole-5-carbonylamino)phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[2-fluoro-4-(thiadiazole-5-carbonylamino)phenyl]prop-2-enoic acid is O=C(O)C=Cc1ccc(NC(=O)c2cnns2)cc1F.
What is the InChIKey of 3-[2-fluoro-4-(thiadiazole-5-carbonylamino)phenyl]prop-2-enoic acid?
The InChIKey is ODWBDZOCVPDDCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8FN3O3S/c13-9-5-8(3-1-7(9)2-4-11(17)18)15-12(19)10-6-14-16-20-10/h1-6H,(H,15,19)(H,17,18).
What are the key properties of 3-[2-fluoro-4-(thiadiazole-5-carbonylamino)phenyl]prop-2-enoic acid?
3-[2-fluoro-4-(thiadiazole-5-carbonylamino)phenyl]prop-2-enoic acid has a molecular weight of 293.28 g/mol, XLogP of 2.03, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-fluoro-4-(thiadiazole-5-carbonylamino)phenyl]prop-2-enoic acid is sourced from PubChem (CID 77069484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).