6-amino-5-(3-methoxyphenyl)sulfanyl-3H-1,3-benzoxazol-2-one

C14H12N2O3S — CID 115426022

IUPAC6-amino-5-(3-methoxyphenyl)sulfanyl-3H-1,3-benzoxazol-2-one
SMILESCOc1cccc(Sc2cc3[nH]c(=O)oc3cc2N)c1
InChIInChI=1S/C14H12N2O3S/c1-18-8-3-2-4-9(5-8)20-13-7-11-12(6-10(13)15)19-14(17)16-11/h2-7H,15H2,1H3,(H,16,17)
InChIKeyYOKUSWALJDUDDP-UHFFFAOYSA-N
MW288.33 g/mol
LogP2.86
Rot. Bonds3

About 6-amino-5-(3-methoxyphenyl)sulfanyl-3H-1,3-benzoxazol-2-one

6-amino-5-(3-methoxyphenyl)sulfanyl-3H-1,3-benzoxazol-2-one (PubChem CID 115426022) has the molecular formula C14H12N2O3S and a molecular weight of 288.33 g/mol. Its IUPAC name is 6-amino-5-(3-methoxyphenyl)sulfanyl-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name6-amino-5-(3-methoxyphenyl)sulfanyl-3H-1,3-benzoxazol-2-one
PubChem CID115426022
Molecular FormulaC14H12N2O3S
Molecular Weight288.33 g/mol
Exact Mass288.06
IUPAC Name6-amino-5-(3-methoxyphenyl)sulfanyl-3H-1,3-benzoxazol-2-one
SMILESCOc1cccc(Sc2cc3[nH]c(=O)oc3cc2N)c1
InChIInChI=1S/C14H12N2O3S/c1-18-8-3-2-4-9(5-8)20-13-7-11-12(6-10(13)15)19-14(17)16-11/h2-7H,15H2,1H3,(H,16,17)
InChIKeyYOKUSWALJDUDDP-UHFFFAOYSA-N
XLogP2.86
TPSA81.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.33
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-amino-5-(4-methoxyphenyl)sulfanyl-3H-1,3-benzoxazol-2-one
CID 115426028
6-amino-5-(4-fluorophenyl)sulfanyl-3H-1,3-benzoxazol-2-one
CID 115426026
6-amino-5-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-3H-1,3-benzoxazol-2-one
CID 115426072
6-[(3-methoxyphenyl)-(methylamino)methyl]-3H-1,3-benzoxazol-2-one
CID 43486103
4-chloro-2-(3-methoxyphenyl)sulfanylaniline
CID 115469501
3-amino-4-(3-methoxyphenyl)sulfanylbenzenesulfonamide
CID 43331004
2-(3-methoxyphenyl)sulfanyl-5-nitroaniline
CID 62506493
6-amino-5-[(4,6-dimethyl-2-pyridinyl)sulfanyl]-3H-1,3-benzoxazol-2-one
CID 102924626
6-amino-5-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-3H-1,3-benzoxazol-2-one
CID 115426082
8-(3-methoxyphenyl)sulfanylisoquinolin-5-amine
CID 103140873
6-amino-5-[(3,5-dimethylphenyl)methylsulfanyl]-3H-1,3-benzoxazol-2-one
CID 115426095
6-amino-5-[3-(hydroxymethyl)phenoxy]-3H-1,3-benzoxazol-2-one
CID 115425969

Frequently Asked Questions

What is the IUPAC name of 6-amino-5-(3-methoxyphenyl)sulfanyl-3H-1,3-benzoxazol-2-one?
The IUPAC name of 6-amino-5-(3-methoxyphenyl)sulfanyl-3H-1,3-benzoxazol-2-one (CID 115426022) is 6-amino-5-(3-methoxyphenyl)sulfanyl-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 6-amino-5-(3-methoxyphenyl)sulfanyl-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 6-amino-5-(3-methoxyphenyl)sulfanyl-3H-1,3-benzoxazol-2-one is COc1cccc(Sc2cc3[nH]c(=O)oc3cc2N)c1.
What is the InChIKey of 6-amino-5-(3-methoxyphenyl)sulfanyl-3H-1,3-benzoxazol-2-one?
The InChIKey is YOKUSWALJDUDDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O3S/c1-18-8-3-2-4-9(5-8)20-13-7-11-12(6-10(13)15)19-14(17)16-11/h2-7H,15H2,1H3,(H,16,17).
What are the key properties of 6-amino-5-(3-methoxyphenyl)sulfanyl-3H-1,3-benzoxazol-2-one?
6-amino-5-(3-methoxyphenyl)sulfanyl-3H-1,3-benzoxazol-2-one has a molecular weight of 288.33 g/mol, XLogP of 2.86, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-5-(3-methoxyphenyl)sulfanyl-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 115426022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).