(Z)-3-[5-(4-nitrophenyl)furan-2-yl]-2-sulfanylprop-2-enoic acid

C13H9NO5S — CID 43839854

IUPAC(Z)-3-[5-(4-nitrophenyl)furan-2-yl]-2-sulfanylprop-2-enoic acid
SMILESO=C(O)/C(S)=C/c1ccc(-c2ccc([N+](=O)[O-])cc2)o1
InChIInChI=1S/C13H9NO5S/c15-13(16)12(20)7-10-5-6-11(19-10)8-1-3-9(4-2-8)14(17)18/h1-7,20H,(H,15,16)/b12-7-
InChIKeyCVHSJPUMFKVUKP-GHXNOFRVSA-N
MW291.28 g/mol
LogP3.21
Rot. Bonds4

About (Z)-3-[5-(4-nitrophenyl)furan-2-yl]-2-sulfanylprop-2-enoic acid

(Z)-3-[5-(4-nitrophenyl)furan-2-yl]-2-sulfanylprop-2-enoic acid (PubChem CID 43839854) has the molecular formula C13H9NO5S and a molecular weight of 291.28 g/mol. Its IUPAC name is (Z)-3-[5-(4-nitrophenyl)furan-2-yl]-2-sulfanylprop-2-enoic acid.

Molecular Properties

Compound Name(Z)-3-[5-(4-nitrophenyl)furan-2-yl]-2-sulfanylprop-2-enoic acid
PubChem CID43839854
Molecular FormulaC13H9NO5S
Molecular Weight291.28 g/mol
Exact Mass291.02
IUPAC Name(Z)-3-[5-(4-nitrophenyl)furan-2-yl]-2-sulfanylprop-2-enoic acid
SMILESO=C(O)/C(S)=C/c1ccc(-c2ccc([N+](=O)[O-])cc2)o1
InChIInChI=1S/C13H9NO5S/c15-13(16)12(20)7-10-5-6-11(19-10)8-1-3-9(4-2-8)14(17)18/h1-7,20H,(H,15,16)/b12-7-
InChIKeyCVHSJPUMFKVUKP-GHXNOFRVSA-N
XLogP3.21
TPSA93.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.28
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(Z)-3-(4-nitrophenyl)-2-sulfanylprop-2-enoic acid
CID 66488736
2-(4-nitrophenyl)-3-(5-phenylfuran-2-yl)prop-2-enenitrile
CID 3704591
2-amino-4-[5-(4-nitrophenyl)furan-2-yl]buta-1,3-diene-1,1,3-tricarbonitrile
CID 4736035
4-[(Z)-1-cyano-2-[5-(4-nitrophenyl)furan-2-yl]ethenyl]benzonitrile
CID 967469
2-(azepane-1-carbonyl)-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-enenitrile
CID 3664644
N-[(E)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]benzamide
CID 5333131
(E)-2-cyano-3-[5-(3,5-dinitrophenyl)furan-2-yl]prop-2-enamide
CID 94844730
5-(4-nitrophenyl)furan-2-carboxylate
CID 4616197
(E)-1-(4-methoxyphenyl)-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-en-1-one
CID 5340118
(E)-3-[5-(4-chlorophenyl)furan-2-yl]-1-(4-nitrophenyl)prop-2-en-1-one
CID 5337275
(E)-N-butyl-2-cyano-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-enamide
CID 7515934
(Z)-2-(4-chlorophenyl)sulfonyl-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-enenitrile
CID 2700209

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[5-(4-nitrophenyl)furan-2-yl]-2-sulfanylprop-2-enoic acid?
The IUPAC name of (Z)-3-[5-(4-nitrophenyl)furan-2-yl]-2-sulfanylprop-2-enoic acid (CID 43839854) is (Z)-3-[5-(4-nitrophenyl)furan-2-yl]-2-sulfanylprop-2-enoic acid.
What is the SMILES notation for (Z)-3-[5-(4-nitrophenyl)furan-2-yl]-2-sulfanylprop-2-enoic acid?
The canonical SMILES for (Z)-3-[5-(4-nitrophenyl)furan-2-yl]-2-sulfanylprop-2-enoic acid is O=C(O)/C(S)=C/c1ccc(-c2ccc([N+](=O)[O-])cc2)o1.
What is the InChIKey of (Z)-3-[5-(4-nitrophenyl)furan-2-yl]-2-sulfanylprop-2-enoic acid?
The InChIKey is CVHSJPUMFKVUKP-GHXNOFRVSA-N. The full InChI is InChI=1S/C13H9NO5S/c15-13(16)12(20)7-10-5-6-11(19-10)8-1-3-9(4-2-8)14(17)18/h1-7,20H,(H,15,16)/b12-7-.
What are the key properties of (Z)-3-[5-(4-nitrophenyl)furan-2-yl]-2-sulfanylprop-2-enoic acid?
(Z)-3-[5-(4-nitrophenyl)furan-2-yl]-2-sulfanylprop-2-enoic acid has a molecular weight of 291.28 g/mol, XLogP of 3.21, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[5-(4-nitrophenyl)furan-2-yl]-2-sulfanylprop-2-enoic acid is sourced from PubChem (CID 43839854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).