N-hydroxy-5-[[(3E,5E)-5-methoxyhepta-3,5-dien-3-yl]sulfanylmethyl]-1,2-oxazole-3-carboxamide

C13H18N2O4S — CID 143015649

IUPACN-hydroxy-5-[[(3E,5E)-5-methoxyhepta-3,5-dien-3-yl]sulfanylmethyl]-1,2-oxazole-3-carboxamide
SMILESC/C=C(\C=C(/CC)SCc1cc(C(=O)NO)no1)OC
InChIInChI=1S/C13H18N2O4S/c1-4-9(18-3)6-11(5-2)20-8-10-7-12(15-19-10)13(16)14-17/h4,6-7,17H,5,8H2,1-3H3,(H,14,16)/b9-4+,11-6+
InChIKeyGMEAXDRVUWMTCZ-WOARVNPXSA-N
MW298.36 g/mol
LogP2.87
Rot. Bonds7

About N-hydroxy-5-[[(3E,5E)-5-methoxyhepta-3,5-dien-3-yl]sulfanylmethyl]-1,2-oxazole-3-carboxamide

N-hydroxy-5-[[(3E,5E)-5-methoxyhepta-3,5-dien-3-yl]sulfanylmethyl]-1,2-oxazole-3-carboxamide (PubChem CID 143015649) has the molecular formula C13H18N2O4S and a molecular weight of 298.36 g/mol. Its IUPAC name is N-hydroxy-5-[[(3E,5E)-5-methoxyhepta-3,5-dien-3-yl]sulfanylmethyl]-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound NameN-hydroxy-5-[[(3E,5E)-5-methoxyhepta-3,5-dien-3-yl]sulfanylmethyl]-1,2-oxazole-3-carboxamide
PubChem CID143015649
Molecular FormulaC13H18N2O4S
Molecular Weight298.36 g/mol
Exact Mass298.10
IUPAC NameN-hydroxy-5-[[(3E,5E)-5-methoxyhepta-3,5-dien-3-yl]sulfanylmethyl]-1,2-oxazole-3-carboxamide
SMILESC/C=C(\C=C(/CC)SCc1cc(C(=O)NO)no1)OC
InChIInChI=1S/C13H18N2O4S/c1-4-9(18-3)6-11(5-2)20-8-10-7-12(15-19-10)13(16)14-17/h4,6-7,17H,5,8H2,1-3H3,(H,14,16)/b9-4+,11-6+
InChIKeyGMEAXDRVUWMTCZ-WOARVNPXSA-N
XLogP2.87
TPSA84.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.36
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-hydroxy-5-[[(3E,5E)-5-methoxyhepta-3,5-dien-3-yl]sulfanylmethyl]-1,2-oxazole-3-carboxamide?
The IUPAC name of N-hydroxy-5-[[(3E,5E)-5-methoxyhepta-3,5-dien-3-yl]sulfanylmethyl]-1,2-oxazole-3-carboxamide (CID 143015649) is N-hydroxy-5-[[(3E,5E)-5-methoxyhepta-3,5-dien-3-yl]sulfanylmethyl]-1,2-oxazole-3-carboxamide.
What is the SMILES notation for N-hydroxy-5-[[(3E,5E)-5-methoxyhepta-3,5-dien-3-yl]sulfanylmethyl]-1,2-oxazole-3-carboxamide?
The canonical SMILES for N-hydroxy-5-[[(3E,5E)-5-methoxyhepta-3,5-dien-3-yl]sulfanylmethyl]-1,2-oxazole-3-carboxamide is C/C=C(\C=C(/CC)SCc1cc(C(=O)NO)no1)OC.
What is the InChIKey of N-hydroxy-5-[[(3E,5E)-5-methoxyhepta-3,5-dien-3-yl]sulfanylmethyl]-1,2-oxazole-3-carboxamide?
The InChIKey is GMEAXDRVUWMTCZ-WOARVNPXSA-N. The full InChI is InChI=1S/C13H18N2O4S/c1-4-9(18-3)6-11(5-2)20-8-10-7-12(15-19-10)13(16)14-17/h4,6-7,17H,5,8H2,1-3H3,(H,14,16)/b9-4+,11-6+.
What are the key properties of N-hydroxy-5-[[(3E,5E)-5-methoxyhepta-3,5-dien-3-yl]sulfanylmethyl]-1,2-oxazole-3-carboxamide?
N-hydroxy-5-[[(3E,5E)-5-methoxyhepta-3,5-dien-3-yl]sulfanylmethyl]-1,2-oxazole-3-carboxamide has a molecular weight of 298.36 g/mol, XLogP of 2.87, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-hydroxy-5-[[(3E,5E)-5-methoxyhepta-3,5-dien-3-yl]sulfanylmethyl]-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 143015649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).