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

C18H13N3O7S — CID 21409061

IUPAC3-[[4,5-bis(4-nitrophenyl)-1,3-oxazol-2-yl]sulfanyl]propanoic acid
SMILESO=C(O)CCSc1nc(-c2ccc([N+](=O)[O-])cc2)c(-c2ccc([N+](=O)[O-])cc2)o1
InChIInChI=1S/C18H13N3O7S/c22-15(23)9-10-29-18-19-16(11-1-5-13(6-2-11)20(24)25)17(28-18)12-3-7-14(8-4-12)21(26)27/h1-8H,9-10H2,(H,22,23)
InChIKeyQCHXWQSKOZSUGI-UHFFFAOYSA-N
MW415.38 g/mol
LogP4.39
Rot. Bonds8

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

3-[[4,5-bis(4-nitrophenyl)-1,3-oxazol-2-yl]sulfanyl]propanoic acid (PubChem CID 21409061) has the molecular formula C18H13N3O7S and a molecular weight of 415.38 g/mol. Its IUPAC name is 3-[[4,5-bis(4-nitrophenyl)-1,3-oxazol-2-yl]sulfanyl]propanoic acid.

Molecular Properties

Compound Name3-[[4,5-bis(4-nitrophenyl)-1,3-oxazol-2-yl]sulfanyl]propanoic acid
PubChem CID21409061
Molecular FormulaC18H13N3O7S
Molecular Weight415.38 g/mol
Exact Mass415.05
IUPAC Name3-[[4,5-bis(4-nitrophenyl)-1,3-oxazol-2-yl]sulfanyl]propanoic acid
SMILESO=C(O)CCSc1nc(-c2ccc([N+](=O)[O-])cc2)c(-c2ccc([N+](=O)[O-])cc2)o1
InChIInChI=1S/C18H13N3O7S/c22-15(23)9-10-29-18-19-16(11-1-5-13(6-2-11)20(24)25)17(28-18)12-3-7-14(8-4-12)21(26)27/h1-8H,9-10H2,(H,22,23)
InChIKeyQCHXWQSKOZSUGI-UHFFFAOYSA-N
XLogP4.39
TPSA149.61 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
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-nitrophenyl)-1,3-oxazol-2-yl]sulfanyl]propanoic acid
CID 21408803
4-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanyl]butan-2-one;hydrochloride
CID 43833962
3-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanyl]-N,N-dimethylpropanamide
CID 3976740
2-chloro-5-(4-chlorophenyl)-4-(4-nitrophenyl)-1,3-oxazole
CID 21408768
2-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanyl]-5-nitrobenzoic acid
CID 5140026
2-[[4,5-bis(4-propan-2-ylphenyl)-1,3-oxazol-2-yl]sulfanyl]acetic acid
CID 21408561
2-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanyl]acetyl chloride
CID 54148093
4-(4-nitrophenyl)sulfanylbutanoic acid
CID 20986688
3-[[5-(4-nitrophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoic acid
CID 3167968
4,5-diphenyl-2-(3,3,3-trifluoropropylsulfanyl)-1,3-oxazole
CID 134066741
2-[3-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanyl]propyl]isoindole-1,3-dione
CID 3646848
1-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-2-one
CID 1084434

Frequently Asked Questions

What is the IUPAC name of 3-[[4,5-bis(4-nitrophenyl)-1,3-oxazol-2-yl]sulfanyl]propanoic acid?
The IUPAC name of 3-[[4,5-bis(4-nitrophenyl)-1,3-oxazol-2-yl]sulfanyl]propanoic acid (CID 21409061) is 3-[[4,5-bis(4-nitrophenyl)-1,3-oxazol-2-yl]sulfanyl]propanoic acid.
What is the SMILES notation for 3-[[4,5-bis(4-nitrophenyl)-1,3-oxazol-2-yl]sulfanyl]propanoic acid?
The canonical SMILES for 3-[[4,5-bis(4-nitrophenyl)-1,3-oxazol-2-yl]sulfanyl]propanoic acid is O=C(O)CCSc1nc(-c2ccc([N+](=O)[O-])cc2)c(-c2ccc([N+](=O)[O-])cc2)o1.
What is the InChIKey of 3-[[4,5-bis(4-nitrophenyl)-1,3-oxazol-2-yl]sulfanyl]propanoic acid?
The InChIKey is QCHXWQSKOZSUGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N3O7S/c22-15(23)9-10-29-18-19-16(11-1-5-13(6-2-11)20(24)25)17(28-18)12-3-7-14(8-4-12)21(26)27/h1-8H,9-10H2,(H,22,23).
What are the key properties of 3-[[4,5-bis(4-nitrophenyl)-1,3-oxazol-2-yl]sulfanyl]propanoic acid?
3-[[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, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4,5-bis(4-nitrophenyl)-1,3-oxazol-2-yl]sulfanyl]propanoic acid is sourced from PubChem (CID 21409061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).