(E)-2-(1,3-benzoxazol-2-ylsulfanyl)-3-(4-nitrophenyl)prop-2-enoic acid

C16H10N2O5S — CID 8705629

IUPAC(E)-2-(1,3-benzoxazol-2-ylsulfanyl)-3-(4-nitrophenyl)prop-2-enoic acid
SMILESO=C(O)/C(=C\c1ccc([N+](=O)[O-])cc1)Sc1nc2ccccc2o1
InChIInChI=1S/C16H10N2O5S/c19-15(20)14(9-10-5-7-11(8-6-10)18(21)22)24-16-17-12-3-1-2-4-13(12)23-16/h1-9H,(H,19,20)/b14-9+
InChIKeyDVCFKYKLQZDWQZ-NTEUORMPSA-N
MW342.33 g/mol
LogP3.95
Rot. Bonds5

About (E)-2-(1,3-benzoxazol-2-ylsulfanyl)-3-(4-nitrophenyl)prop-2-enoic acid

(E)-2-(1,3-benzoxazol-2-ylsulfanyl)-3-(4-nitrophenyl)prop-2-enoic acid (PubChem CID 8705629) has the molecular formula C16H10N2O5S and a molecular weight of 342.33 g/mol. Its IUPAC name is (E)-2-(1,3-benzoxazol-2-ylsulfanyl)-3-(4-nitrophenyl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-2-(1,3-benzoxazol-2-ylsulfanyl)-3-(4-nitrophenyl)prop-2-enoic acid
PubChem CID8705629
Molecular FormulaC16H10N2O5S
Molecular Weight342.33 g/mol
Exact Mass342.03
IUPAC Name(E)-2-(1,3-benzoxazol-2-ylsulfanyl)-3-(4-nitrophenyl)prop-2-enoic acid
SMILESO=C(O)/C(=C\c1ccc([N+](=O)[O-])cc1)Sc1nc2ccccc2o1
InChIInChI=1S/C16H10N2O5S/c19-15(20)14(9-10-5-7-11(8-6-10)18(21)22)24-16-17-12-3-1-2-4-13(12)23-16/h1-9H,(H,19,20)/b14-9+
InChIKeyDVCFKYKLQZDWQZ-NTEUORMPSA-N
XLogP3.95
TPSA106.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.33
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (E)-2-(1,3-benzoxazol-2-ylsulfanyl)-3-(4-nitrophenyl)prop-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(Z)-2-(1,3-benzoxazol-2-ylsulfanyl)-3-phenylprop-2-enoic acid
CID 124657884
(Z)-2-(1,3-benzoxazol-2-ylsulfanyl)-3-(4-propan-2-yloxyphenyl)prop-2-enoic acid
CID 124658030
(E)-2-(1,3-benzoxazol-2-ylsulfanyl)-3-[4-(cyanomethoxy)phenyl]prop-2-enoic acid
CID 8705747
(Z)-2-(1,3-benzoxazol-2-ylsulfanyl)but-2-enedioic acid
CID 70435645
(E)-2-(1,3-benzoxazol-2-ylsulfanyl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid
CID 8705641
(Z)-2-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanyl]-3-(4-nitrophenyl)prop-2-enoic acid
CID 124666630
(E)-2-(1,3-benzoxazol-2-ylsulfanyl)-3-(4-phenylmethoxyphenyl)prop-2-enoate
CID 8705502
(E)-2-(1,3-benzoxazol-2-ylsulfanyl)-3-(3-ethoxy-4-hydroxyphenyl)prop-2-enoic acid
CID 8705575
(Z)-2-(1,3-benzoxazol-2-ylsulfanyl)-3-[5-(2-cyanophenyl)furan-2-yl]prop-2-enoic acid
CID 124658012
(E)-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]-3-(4-nitrophenyl)prop-2-enoate
CID 8706532
2-[(E)-2-(4-nitrophenyl)ethenyl]-1,3-benzoxazole
CID 5377707
(E)-2-(1,3-benzoxazol-2-ylsulfanyl)-3-(3-methoxy-4-prop-2-ynoxyphenyl)prop-2-enoic acid
CID 8705749

Frequently Asked Questions

What is the IUPAC name of (E)-2-(1,3-benzoxazol-2-ylsulfanyl)-3-(4-nitrophenyl)prop-2-enoic acid?
The IUPAC name of (E)-2-(1,3-benzoxazol-2-ylsulfanyl)-3-(4-nitrophenyl)prop-2-enoic acid (CID 8705629) is (E)-2-(1,3-benzoxazol-2-ylsulfanyl)-3-(4-nitrophenyl)prop-2-enoic acid.
What is the SMILES notation for (E)-2-(1,3-benzoxazol-2-ylsulfanyl)-3-(4-nitrophenyl)prop-2-enoic acid?
The canonical SMILES for (E)-2-(1,3-benzoxazol-2-ylsulfanyl)-3-(4-nitrophenyl)prop-2-enoic acid is O=C(O)/C(=C\c1ccc([N+](=O)[O-])cc1)Sc1nc2ccccc2o1.
What is the InChIKey of (E)-2-(1,3-benzoxazol-2-ylsulfanyl)-3-(4-nitrophenyl)prop-2-enoic acid?
The InChIKey is DVCFKYKLQZDWQZ-NTEUORMPSA-N. The full InChI is InChI=1S/C16H10N2O5S/c19-15(20)14(9-10-5-7-11(8-6-10)18(21)22)24-16-17-12-3-1-2-4-13(12)23-16/h1-9H,(H,19,20)/b14-9+.
What are the key properties of (E)-2-(1,3-benzoxazol-2-ylsulfanyl)-3-(4-nitrophenyl)prop-2-enoic acid?
(E)-2-(1,3-benzoxazol-2-ylsulfanyl)-3-(4-nitrophenyl)prop-2-enoic acid has a molecular weight of 342.33 g/mol, XLogP of 3.95, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(1,3-benzoxazol-2-ylsulfanyl)-3-(4-nitrophenyl)prop-2-enoic acid is sourced from PubChem (CID 8705629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).