3-[4-methoxy-3-(sulfinoamino)phenyl]-5,5-dimethyl-4H-1,2-oxazole

C12H16N2O4S — CID 177113747

IUPAC3-[4-methoxy-3-(sulfinoamino)phenyl]-5,5-dimethyl-4H-1,2-oxazole
SMILESCOc1ccc(C2=NOC(C)(C)C2)cc1NS(=O)O
InChIInChI=1S/C12H16N2O4S/c1-12(2)7-10(13-18-12)8-4-5-11(17-3)9(6-8)14-19(15)16/h4-6,14H,7H2,1-3H3,(H,15,16)
InChIKeySYDBBRGUXKZZGY-UHFFFAOYSA-N
MW284.34 g/mol
LogP2.15
Rot. Bonds4

About 3-[4-methoxy-3-(sulfinoamino)phenyl]-5,5-dimethyl-4H-1,2-oxazole

3-[4-methoxy-3-(sulfinoamino)phenyl]-5,5-dimethyl-4H-1,2-oxazole (PubChem CID 177113747) has the molecular formula C12H16N2O4S and a molecular weight of 284.34 g/mol. Its IUPAC name is 3-[4-methoxy-3-(sulfinoamino)phenyl]-5,5-dimethyl-4H-1,2-oxazole.

Molecular Properties

Compound Name3-[4-methoxy-3-(sulfinoamino)phenyl]-5,5-dimethyl-4H-1,2-oxazole
PubChem CID177113747
Molecular FormulaC12H16N2O4S
Molecular Weight284.34 g/mol
Exact Mass284.08
IUPAC Name3-[4-methoxy-3-(sulfinoamino)phenyl]-5,5-dimethyl-4H-1,2-oxazole
SMILESCOc1ccc(C2=NOC(C)(C)C2)cc1NS(=O)O
InChIInChI=1S/C12H16N2O4S/c1-12(2)7-10(13-18-12)8-4-5-11(17-3)9(6-8)14-19(15)16/h4-6,14H,7H2,1-3H3,(H,15,16)
InChIKeySYDBBRGUXKZZGY-UHFFFAOYSA-N
XLogP2.15
TPSA80.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.34
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-methoxy-4-(2-oxopropyl)-2-(sulfinoamino)benzene
CID 22020329
3-(3,4-dimethoxyphenyl)-5-ethyl-5-methanidyl-4H-1,2-oxazole;tungsten(2+)
CID 59649933
methyl (5R)-3-(3-cyclopentyloxy-4-methoxyphenyl)-5-methyl-4H-1,2-oxazole-5-carboxylate
CID 10640392
3-(3,4-dimethoxyphenyl)-1-oxa-2-azaspiro[4.5]dec-2-en-8-one
CID 58115383
(4S)-4-[[4-methoxy-3-(sulfinoamino)phenyl]methyl]-2-oxo-1,3-thiazolidine
CID 71053977
N-[5-(5-amino-1-methyl-6-oxo-3-pyridinyl)-2-methoxyphenyl]methanesulfinamide
CID 146600163
N-[5-(5,5-dimethyl-4H-1,2-oxazol-3-yl)-2-methoxyphenyl]sulfonyl-5-pyrazol-1-ylquinoline-2-carboxamide
CID 177113765
3-(2,5-dimethoxyphenyl)-5-methyl-4H-1,2-oxazole-5-carboxylic acid
CID 103693699
3-(3,4-dimethoxyphenyl)-1,7-dioxa-2-azaspiro[4.4]non-2-ene;ethyl propanoate
CID 90844099
2-[(5R)-3-(4-bromophenyl)-5-[(2-methoxy-5-nitrophenyl)carbamoyl]-4H-1,2-oxazol-5-yl]acetic acid
CID 26885735
[dimethylamino-[4-(5,5-dimethyl-4H-1,2-oxazol-3-yl)phenyl]methylidene]tungsten
CID 58281247
2-methoxy-5-(sulfinoamino)benzenesulfinic acid
CID 152789365

Frequently Asked Questions

What is the IUPAC name of 3-[4-methoxy-3-(sulfinoamino)phenyl]-5,5-dimethyl-4H-1,2-oxazole?
The IUPAC name of 3-[4-methoxy-3-(sulfinoamino)phenyl]-5,5-dimethyl-4H-1,2-oxazole (CID 177113747) is 3-[4-methoxy-3-(sulfinoamino)phenyl]-5,5-dimethyl-4H-1,2-oxazole.
What is the SMILES notation for 3-[4-methoxy-3-(sulfinoamino)phenyl]-5,5-dimethyl-4H-1,2-oxazole?
The canonical SMILES for 3-[4-methoxy-3-(sulfinoamino)phenyl]-5,5-dimethyl-4H-1,2-oxazole is COc1ccc(C2=NOC(C)(C)C2)cc1NS(=O)O.
What is the InChIKey of 3-[4-methoxy-3-(sulfinoamino)phenyl]-5,5-dimethyl-4H-1,2-oxazole?
The InChIKey is SYDBBRGUXKZZGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O4S/c1-12(2)7-10(13-18-12)8-4-5-11(17-3)9(6-8)14-19(15)16/h4-6,14H,7H2,1-3H3,(H,15,16).
What are the key properties of 3-[4-methoxy-3-(sulfinoamino)phenyl]-5,5-dimethyl-4H-1,2-oxazole?
3-[4-methoxy-3-(sulfinoamino)phenyl]-5,5-dimethyl-4H-1,2-oxazole has a molecular weight of 284.34 g/mol, XLogP of 2.15, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-methoxy-3-(sulfinoamino)phenyl]-5,5-dimethyl-4H-1,2-oxazole is sourced from PubChem (CID 177113747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).