N-[(4-fluorophenyl)methyl]-3-hydroxy-4-sulfanylidenepyran-2-carboxamide

C13H10FNO3S — CID 54748747

IUPACN-[(4-fluorophenyl)methyl]-3-hydroxy-4-sulfanylidenepyran-2-carboxamide
SMILESO=C(NCc1ccc(F)cc1)c1occc(=S)c1O
InChIInChI=1S/C13H10FNO3S/c14-9-3-1-8(2-4-9)7-15-13(17)12-11(16)10(19)5-6-18-12/h1-6,16H,7H2,(H,15,17)
InChIKeyZCHYUDFWOCSZIM-UHFFFAOYSA-N
MW279.29 g/mol
LogP2.78
Rot. Bonds3

About N-[(4-fluorophenyl)methyl]-3-hydroxy-4-sulfanylidenepyran-2-carboxamide

N-[(4-fluorophenyl)methyl]-3-hydroxy-4-sulfanylidenepyran-2-carboxamide (PubChem CID 54748747) has the molecular formula C13H10FNO3S and a molecular weight of 279.29 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-3-hydroxy-4-sulfanylidenepyran-2-carboxamide.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-3-hydroxy-4-sulfanylidenepyran-2-carboxamide
PubChem CID54748747
Molecular FormulaC13H10FNO3S
Molecular Weight279.29 g/mol
Exact Mass279.04
IUPAC NameN-[(4-fluorophenyl)methyl]-3-hydroxy-4-sulfanylidenepyran-2-carboxamide
SMILESO=C(NCc1ccc(F)cc1)c1occc(=S)c1O
InChIInChI=1S/C13H10FNO3S/c14-9-3-1-8(2-4-9)7-15-13(17)12-11(16)10(19)5-6-18-12/h1-6,16H,7H2,(H,15,17)
InChIKeyZCHYUDFWOCSZIM-UHFFFAOYSA-N
XLogP2.78
TPSA62.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.29
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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N-[(4-fluorophenyl)methyl]pyrazolo[1,5-a]pyrimidine-7-carboxamide
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N-[(4-fluorophenyl)methyl]-2-[(4-fluorophenyl)methylamino]acetamide
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N-[(4-chlorophenyl)methyl]-4-fluorobenzamide
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CID 109047229
1,2,2,3,3,4,4,5,5,6,6-undecafluoro-N-[(4-fluorophenyl)methyl]cyclohexane-1-carboxamide
CID 3457298
3,4-difluoro-N-[(4-fluorophenyl)methyl]benzamide
CID 28558368
2,6-dichloro-N-[(4-fluorophenyl)methyl]benzamide
CID 841148
4-N-(4-fluorophenyl)-1-N-[(4-fluorophenyl)methyl]benzene-1,4-dicarboxamide
CID 109047271
N-[(4-fluorophenyl)methyl]-5-(2-hydroxyphenyl)-1,2-oxazole-3-carboxamide
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CID 2303709

Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-3-hydroxy-4-sulfanylidenepyran-2-carboxamide?
The IUPAC name of N-[(4-fluorophenyl)methyl]-3-hydroxy-4-sulfanylidenepyran-2-carboxamide (CID 54748747) is N-[(4-fluorophenyl)methyl]-3-hydroxy-4-sulfanylidenepyran-2-carboxamide.
What is the SMILES notation for N-[(4-fluorophenyl)methyl]-3-hydroxy-4-sulfanylidenepyran-2-carboxamide?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-3-hydroxy-4-sulfanylidenepyran-2-carboxamide is O=C(NCc1ccc(F)cc1)c1occc(=S)c1O.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-3-hydroxy-4-sulfanylidenepyran-2-carboxamide?
The InChIKey is ZCHYUDFWOCSZIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10FNO3S/c14-9-3-1-8(2-4-9)7-15-13(17)12-11(16)10(19)5-6-18-12/h1-6,16H,7H2,(H,15,17).
What are the key properties of N-[(4-fluorophenyl)methyl]-3-hydroxy-4-sulfanylidenepyran-2-carboxamide?
N-[(4-fluorophenyl)methyl]-3-hydroxy-4-sulfanylidenepyran-2-carboxamide has a molecular weight of 279.29 g/mol, XLogP of 2.78, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)methyl]-3-hydroxy-4-sulfanylidenepyran-2-carboxamide is sourced from PubChem (CID 54748747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).