5-(4-hydroxybutylsulfanyl)-4,7-dioxo-N-phenyl-1,2-benzoxazole-3-carboxamide

C18H16N2O5S — CID 122659858

IUPAC5-(4-hydroxybutylsulfanyl)-4,7-dioxo-N-phenyl-1,2-benzoxazole-3-carboxamide
SMILESO=C(Nc1ccccc1)c1noc2c1C(=O)C(SCCCCO)=CC2=O
InChIInChI=1S/C18H16N2O5S/c21-8-4-5-9-26-13-10-12(22)17-14(16(13)23)15(20-25-17)18(24)19-11-6-2-1-3-7-11/h1-3,6-7,10,21H,4-5,8-9H2,(H,19,24)
InChIKeyCWVVBNSCABTFQX-UHFFFAOYSA-N
MW372.40 g/mol
LogP2.70
Rot. Bonds7

About 5-(4-hydroxybutylsulfanyl)-4,7-dioxo-N-phenyl-1,2-benzoxazole-3-carboxamide

5-(4-hydroxybutylsulfanyl)-4,7-dioxo-N-phenyl-1,2-benzoxazole-3-carboxamide (PubChem CID 122659858) has the molecular formula C18H16N2O5S and a molecular weight of 372.40 g/mol. Its IUPAC name is 5-(4-hydroxybutylsulfanyl)-4,7-dioxo-N-phenyl-1,2-benzoxazole-3-carboxamide.

Molecular Properties

Compound Name5-(4-hydroxybutylsulfanyl)-4,7-dioxo-N-phenyl-1,2-benzoxazole-3-carboxamide
PubChem CID122659858
Molecular FormulaC18H16N2O5S
Molecular Weight372.40 g/mol
Exact Mass372.08
IUPAC Name5-(4-hydroxybutylsulfanyl)-4,7-dioxo-N-phenyl-1,2-benzoxazole-3-carboxamide
SMILESO=C(Nc1ccccc1)c1noc2c1C(=O)C(SCCCCO)=CC2=O
InChIInChI=1S/C18H16N2O5S/c21-8-4-5-9-26-13-10-12(22)17-14(16(13)23)15(20-25-17)18(24)19-11-6-2-1-3-7-11/h1-3,6-7,10,21H,4-5,8-9H2,(H,19,24)
InChIKeyCWVVBNSCABTFQX-UHFFFAOYSA-N
XLogP2.70
TPSA109.50 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.40
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-(3-methoxypropylsulfanyl)-4,7-dioxo-N-phenyl-1,2-benzoxazole-3-carboxamide
CID 122659863
5-[5-(methylcarbamoylamino)pentylsulfanyl]-4,7-dioxo-N-phenyl-2H-indazole-3-carboxamide
CID 122659834
5-[2-(methoxymethylamino)ethylsulfanyl]-4,7-dioxo-N-phenyl-2H-indazole-3-carboxamide
CID 123350962
phenyl N-[2-[[3-[hydroxy(methylamino)methyl]-4,7-dioxo-1,2-benzoxazol-5-yl]sulfanyl]ethyl]carbamate
CID 123872898
methyl 7-hydroxy-4-oxo-5-[2-(phenylcarbamoylamino)ethylsulfanyl]-7H-1,2-benzoxazole-3-carboxylate
CID 123344818
3,7-dimethyl-4,8-dioxo-N-phenylfuro[2,3-f][1,2]benzoxazole-6-carboxamide
CID 177373926
2-pentylsulfanyl-N-phenylpyridine-3-carboxamide
CID 15015989
3-(hydroxymethyl)-N-phenylpyridine-2-carboxamide
CID 10466316
1-(5-hydroxypentyl)-4-methyl-5-phenyl-N-(3-phenyldiazenylphenyl)pyrazole-3-carboxamide
CID 166633107
4-(2,2-difluoroethoxy)-N-phenyl-1,2,5-oxadiazole-3-carboxamide
CID 157030847
sodium (11-sulfonatosulfanylundecanoylamino)benzene
CID 134881744
2-heptylsulfanylnaphthalene-1,4-dione
CID 57411027

Frequently Asked Questions

What is the IUPAC name of 5-(4-hydroxybutylsulfanyl)-4,7-dioxo-N-phenyl-1,2-benzoxazole-3-carboxamide?
The IUPAC name of 5-(4-hydroxybutylsulfanyl)-4,7-dioxo-N-phenyl-1,2-benzoxazole-3-carboxamide (CID 122659858) is 5-(4-hydroxybutylsulfanyl)-4,7-dioxo-N-phenyl-1,2-benzoxazole-3-carboxamide.
What is the SMILES notation for 5-(4-hydroxybutylsulfanyl)-4,7-dioxo-N-phenyl-1,2-benzoxazole-3-carboxamide?
The canonical SMILES for 5-(4-hydroxybutylsulfanyl)-4,7-dioxo-N-phenyl-1,2-benzoxazole-3-carboxamide is O=C(Nc1ccccc1)c1noc2c1C(=O)C(SCCCCO)=CC2=O.
What is the InChIKey of 5-(4-hydroxybutylsulfanyl)-4,7-dioxo-N-phenyl-1,2-benzoxazole-3-carboxamide?
The InChIKey is CWVVBNSCABTFQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O5S/c21-8-4-5-9-26-13-10-12(22)17-14(16(13)23)15(20-25-17)18(24)19-11-6-2-1-3-7-11/h1-3,6-7,10,21H,4-5,8-9H2,(H,19,24).
What are the key properties of 5-(4-hydroxybutylsulfanyl)-4,7-dioxo-N-phenyl-1,2-benzoxazole-3-carboxamide?
5-(4-hydroxybutylsulfanyl)-4,7-dioxo-N-phenyl-1,2-benzoxazole-3-carboxamide has a molecular weight of 372.40 g/mol, XLogP of 2.70, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-hydroxybutylsulfanyl)-4,7-dioxo-N-phenyl-1,2-benzoxazole-3-carboxamide is sourced from PubChem (CID 122659858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).