2-[[4,5-bis(4-nitrophenyl)-1,3-oxazol-2-yl]sulfanyl]propanoic acid

C18H13N3O7S — CID 21408803

IUPAC2-[[4,5-bis(4-nitrophenyl)-1,3-oxazol-2-yl]sulfanyl]propanoic acid
SMILESCC(Sc1nc(-c2ccc([N+](=O)[O-])cc2)c(-c2ccc([N+](=O)[O-])cc2)o1)C(=O)O
InChIInChI=1S/C18H13N3O7S/c1-10(17(22)23)29-18-19-15(11-2-6-13(7-3-11)20(24)25)16(28-18)12-4-8-14(9-5-12)21(26)27/h2-10H,1H3,(H,22,23)
InChIKeyHUFJXHQRJFDNEL-UHFFFAOYSA-N
MW415.38 g/mol
LogP4.39
Rot. Bonds7

About 2-[[4,5-bis(4-nitrophenyl)-1,3-oxazol-2-yl]sulfanyl]propanoic acid

2-[[4,5-bis(4-nitrophenyl)-1,3-oxazol-2-yl]sulfanyl]propanoic acid (PubChem CID 21408803) has the molecular formula C18H13N3O7S and a molecular weight of 415.38 g/mol. Its IUPAC name is 2-[[4,5-bis(4-nitrophenyl)-1,3-oxazol-2-yl]sulfanyl]propanoic acid.

Molecular Properties

Compound Name2-[[4,5-bis(4-nitrophenyl)-1,3-oxazol-2-yl]sulfanyl]propanoic acid
PubChem CID21408803
Molecular FormulaC18H13N3O7S
Molecular Weight415.38 g/mol
Exact Mass415.05
IUPAC Name2-[[4,5-bis(4-nitrophenyl)-1,3-oxazol-2-yl]sulfanyl]propanoic acid
SMILESCC(Sc1nc(-c2ccc([N+](=O)[O-])cc2)c(-c2ccc([N+](=O)[O-])cc2)o1)C(=O)O
InChIInChI=1S/C18H13N3O7S/c1-10(17(22)23)29-18-19-15(11-2-6-13(7-3-11)20(24)25)16(28-18)12-4-8-14(9-5-12)21(26)27/h2-10H,1H3,(H,22,23)
InChIKeyHUFJXHQRJFDNEL-UHFFFAOYSA-N
XLogP4.39
TPSA149.61 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.38
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[[4,5-bis(4-methylphenyl)-1,3-oxazol-2-yl]sulfanyl]propanoic acid
CID 54419218
3-[[4,5-bis(4-nitrophenyl)-1,3-oxazol-2-yl]sulfanyl]propanoic acid
CID 21409061
(2R)-2-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanyl]propanamide
CID 7266243
2-[[5-(2-chlorophenyl)-4-phenyl-1,3-oxazol-2-yl]sulfanyl]propanoic acid
CID 54479125
2-[[4-(4-chlorophenyl)-5-(3,4-dimethoxyphenyl)-1,3-oxazol-2-yl]sulfanyl]propanoic acid
CID 21409096
2-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanyl]-5-nitrobenzoic acid
CID 5140026
(2S)-2-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanyl]-1-piperidin-1-ylpropan-1-one
CID 7266233
2-(6-nitroquinolin-2-yl)sulfanylpropanoic acid
CID 43450803
2-chloro-5-(4-chlorophenyl)-4-(4-nitrophenyl)-1,3-oxazole
CID 21408768
(2S)-N-[(2R)-2-cyano-3-methylbutan-2-yl]-2-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanyl]propanamide
CID 7266259
(2R)-2-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanyl]-N-(4-sulfamoylphenyl)propanamide
CID 40812838
(E)-2-[[4,5-bis(4-methoxyphenyl)-1,3-oxazol-2-yl]sulfanyl]hept-4-en-3-one
CID 170076801

Frequently Asked Questions

What is the IUPAC name of 2-[[4,5-bis(4-nitrophenyl)-1,3-oxazol-2-yl]sulfanyl]propanoic acid?
The IUPAC name of 2-[[4,5-bis(4-nitrophenyl)-1,3-oxazol-2-yl]sulfanyl]propanoic acid (CID 21408803) is 2-[[4,5-bis(4-nitrophenyl)-1,3-oxazol-2-yl]sulfanyl]propanoic acid.
What is the SMILES notation for 2-[[4,5-bis(4-nitrophenyl)-1,3-oxazol-2-yl]sulfanyl]propanoic acid?
The canonical SMILES for 2-[[4,5-bis(4-nitrophenyl)-1,3-oxazol-2-yl]sulfanyl]propanoic acid is CC(Sc1nc(-c2ccc([N+](=O)[O-])cc2)c(-c2ccc([N+](=O)[O-])cc2)o1)C(=O)O.
What is the InChIKey of 2-[[4,5-bis(4-nitrophenyl)-1,3-oxazol-2-yl]sulfanyl]propanoic acid?
The InChIKey is HUFJXHQRJFDNEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N3O7S/c1-10(17(22)23)29-18-19-15(11-2-6-13(7-3-11)20(24)25)16(28-18)12-4-8-14(9-5-12)21(26)27/h2-10H,1H3,(H,22,23).
What are the key properties of 2-[[4,5-bis(4-nitrophenyl)-1,3-oxazol-2-yl]sulfanyl]propanoic acid?
2-[[4,5-bis(4-nitrophenyl)-1,3-oxazol-2-yl]sulfanyl]propanoic acid has a molecular weight of 415.38 g/mol, XLogP of 4.39, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4,5-bis(4-nitrophenyl)-1,3-oxazol-2-yl]sulfanyl]propanoic acid is sourced from PubChem (CID 21408803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).