fluoro 5-[2-hydroxy-3-[(2Z)-2-(3-imino-1-oxobutan-2-ylidene)hydrazinyl]-5-methylphenyl]thiophene-2-carboxylate

C16H14FN3O4S — CID 143836187

IUPACfluoro 5-[2-hydroxy-3-[(2Z)-2-(3-imino-1-oxobutan-2-ylidene)hydrazinyl]-5-methylphenyl]thiophene-2-carboxylate
SMILES[H]/N=C(C)/C(C=O)=N/Nc1cc(C)cc(-c2ccc(C(=O)OF)s2)c1O
InChIInChI=1S/C16H14FN3O4S/c1-8-5-10(13-3-4-14(25-13)16(23)24-17)15(22)11(6-8)19-20-12(7-21)9(2)18/h3-7,18-19,22H,1-2H3/b18-9+,20-12+
InChIKeyRAIJTBVYDBLVIW-QCXVHMEBSA-N
MW363.37 g/mol
LogP3.48
Rot. Bonds6

About fluoro 5-[2-hydroxy-3-[(2Z)-2-(3-imino-1-oxobutan-2-ylidene)hydrazinyl]-5-methylphenyl]thiophene-2-carboxylate

fluoro 5-[2-hydroxy-3-[(2Z)-2-(3-imino-1-oxobutan-2-ylidene)hydrazinyl]-5-methylphenyl]thiophene-2-carboxylate (PubChem CID 143836187) has the molecular formula C16H14FN3O4S and a molecular weight of 363.37 g/mol. Its IUPAC name is fluoro 5-[2-hydroxy-3-[(2Z)-2-(3-imino-1-oxobutan-2-ylidene)hydrazinyl]-5-methylphenyl]thiophene-2-carboxylate.

Molecular Properties

Compound Namefluoro 5-[2-hydroxy-3-[(2Z)-2-(3-imino-1-oxobutan-2-ylidene)hydrazinyl]-5-methylphenyl]thiophene-2-carboxylate
PubChem CID143836187
Molecular FormulaC16H14FN3O4S
Molecular Weight363.37 g/mol
Exact Mass363.07
IUPAC Namefluoro 5-[2-hydroxy-3-[(2Z)-2-(3-imino-1-oxobutan-2-ylidene)hydrazinyl]-5-methylphenyl]thiophene-2-carboxylate
SMILES[H]/N=C(C)/C(C=O)=N/Nc1cc(C)cc(-c2ccc(C(=O)OF)s2)c1O
InChIInChI=1S/C16H14FN3O4S/c1-8-5-10(13-3-4-14(25-13)16(23)24-17)15(22)11(6-8)19-20-12(7-21)9(2)18/h3-7,18-19,22H,1-2H3/b18-9+,20-12+
InChIKeyRAIJTBVYDBLVIW-QCXVHMEBSA-N
XLogP3.48
TPSA111.84 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.37
LogP ≤ 53.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of fluoro 5-[2-hydroxy-3-[(2Z)-2-(3-imino-1-oxobutan-2-ylidene)hydrazinyl]-5-methylphenyl]thiophene-2-carboxylate?
The IUPAC name of fluoro 5-[2-hydroxy-3-[(2Z)-2-(3-imino-1-oxobutan-2-ylidene)hydrazinyl]-5-methylphenyl]thiophene-2-carboxylate (CID 143836187) is fluoro 5-[2-hydroxy-3-[(2Z)-2-(3-imino-1-oxobutan-2-ylidene)hydrazinyl]-5-methylphenyl]thiophene-2-carboxylate.
What is the SMILES notation for fluoro 5-[2-hydroxy-3-[(2Z)-2-(3-imino-1-oxobutan-2-ylidene)hydrazinyl]-5-methylphenyl]thiophene-2-carboxylate?
The canonical SMILES for fluoro 5-[2-hydroxy-3-[(2Z)-2-(3-imino-1-oxobutan-2-ylidene)hydrazinyl]-5-methylphenyl]thiophene-2-carboxylate is [H]/N=C(C)/C(C=O)=N/Nc1cc(C)cc(-c2ccc(C(=O)OF)s2)c1O.
What is the InChIKey of fluoro 5-[2-hydroxy-3-[(2Z)-2-(3-imino-1-oxobutan-2-ylidene)hydrazinyl]-5-methylphenyl]thiophene-2-carboxylate?
The InChIKey is RAIJTBVYDBLVIW-QCXVHMEBSA-N. The full InChI is InChI=1S/C16H14FN3O4S/c1-8-5-10(13-3-4-14(25-13)16(23)24-17)15(22)11(6-8)19-20-12(7-21)9(2)18/h3-7,18-19,22H,1-2H3/b18-9+,20-12+.
What are the key properties of fluoro 5-[2-hydroxy-3-[(2Z)-2-(3-imino-1-oxobutan-2-ylidene)hydrazinyl]-5-methylphenyl]thiophene-2-carboxylate?
fluoro 5-[2-hydroxy-3-[(2Z)-2-(3-imino-1-oxobutan-2-ylidene)hydrazinyl]-5-methylphenyl]thiophene-2-carboxylate has a molecular weight of 363.37 g/mol, XLogP of 3.48, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for fluoro 5-[2-hydroxy-3-[(2Z)-2-(3-imino-1-oxobutan-2-ylidene)hydrazinyl]-5-methylphenyl]thiophene-2-carboxylate is sourced from PubChem (CID 143836187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).