(E)-2-(1,3-dithian-2-ylidene)-5-(3-nitrophenyl)-3-oxopent-4-enoic acid

C15H13NO5S2 — CID 71676144

IUPAC(E)-2-(1,3-dithian-2-ylidene)-5-(3-nitrophenyl)-3-oxopent-4-enoic acid
SMILESO=C(O)C(C(=O)/C=C/c1cccc([N+](=O)[O-])c1)=C1SCCCS1
InChIInChI=1S/C15H13NO5S2/c17-12(13(14(18)19)15-22-7-2-8-23-15)6-5-10-3-1-4-11(9-10)16(20)21/h1,3-6,9H,2,7-8H2,(H,18,19)/b6-5+
InChIKeyQPOSJWPCUXXFFW-AATRIKPKSA-N
MW351.40 g/mol
LogP3.34
Rot. Bonds5

About (E)-2-(1,3-dithian-2-ylidene)-5-(3-nitrophenyl)-3-oxopent-4-enoic acid

(E)-2-(1,3-dithian-2-ylidene)-5-(3-nitrophenyl)-3-oxopent-4-enoic acid (PubChem CID 71676144) has the molecular formula C15H13NO5S2 and a molecular weight of 351.40 g/mol. Its IUPAC name is (E)-2-(1,3-dithian-2-ylidene)-5-(3-nitrophenyl)-3-oxopent-4-enoic acid.

Molecular Properties

Compound Name(E)-2-(1,3-dithian-2-ylidene)-5-(3-nitrophenyl)-3-oxopent-4-enoic acid
PubChem CID71676144
Molecular FormulaC15H13NO5S2
Molecular Weight351.40 g/mol
Exact Mass351.02
IUPAC Name(E)-2-(1,3-dithian-2-ylidene)-5-(3-nitrophenyl)-3-oxopent-4-enoic acid
SMILESO=C(O)C(C(=O)/C=C/c1cccc([N+](=O)[O-])c1)=C1SCCCS1
InChIInChI=1S/C15H13NO5S2/c17-12(13(14(18)19)15-22-7-2-8-23-15)6-5-10-3-1-4-11(9-10)16(20)21/h1,3-6,9H,2,7-8H2,(H,18,19)/b6-5+
InChIKeyQPOSJWPCUXXFFW-AATRIKPKSA-N
XLogP3.34
TPSA97.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.40
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[4-carboxy-4-(1,3-dithian-2-ylidene)-3-oxobut-1-enyl]-N-hydroxybenzeneamine oxide
CID 163168107
(E)-1-(1,3-dithian-2-ylidene)-4-(3-nitrophenyl)but-3-en-2-one
CID 838678
(1E,4Z)-2-methyl-5-(3-nitrophenyl)-1-phenylpenta-1,4-dien-3-one
CID 92900023
3-(3-nitrophenyl)prop-2-enamide
CID 692292
1-nitro-3-[2-(3-nitrophenyl)ethenyl]benzene
CID 622998
3-(3-nitrophenyl)-1-phenylprop-2-en-1-one;dihydrobromide
CID 131882350
(E)-N-[(1S,2R)-2-methylcyclohexyl]-3-(3-nitrophenyl)prop-2-enamide
CID 7478919
3-(3-nitrophenyl)-N-(5-phenyl-1,3,4-oxadiazol-2-yl)prop-2-enamide
CID 4569571
(Z)-5-(4-chlorophenyl)-2-(1,3-dithiolan-2-ylidene)-3-oxopent-4-enoic acid
CID 2459259
(E)-3-[4-[(E)-2-(3-nitrophenyl)ethenyl]phenyl]-1-phenylprop-2-en-1-one
CID 122399973
(E)-3-(3-nitrophenyl)-N-(4-nitrophenyl)prop-2-enamide
CID 5374478
(E)-N-cyclopentyloxy-3-(3-nitrophenyl)prop-2-enamide
CID 83202528

Frequently Asked Questions

What is the IUPAC name of (E)-2-(1,3-dithian-2-ylidene)-5-(3-nitrophenyl)-3-oxopent-4-enoic acid?
The IUPAC name of (E)-2-(1,3-dithian-2-ylidene)-5-(3-nitrophenyl)-3-oxopent-4-enoic acid (CID 71676144) is (E)-2-(1,3-dithian-2-ylidene)-5-(3-nitrophenyl)-3-oxopent-4-enoic acid.
What is the SMILES notation for (E)-2-(1,3-dithian-2-ylidene)-5-(3-nitrophenyl)-3-oxopent-4-enoic acid?
The canonical SMILES for (E)-2-(1,3-dithian-2-ylidene)-5-(3-nitrophenyl)-3-oxopent-4-enoic acid is O=C(O)C(C(=O)/C=C/c1cccc([N+](=O)[O-])c1)=C1SCCCS1.
What is the InChIKey of (E)-2-(1,3-dithian-2-ylidene)-5-(3-nitrophenyl)-3-oxopent-4-enoic acid?
The InChIKey is QPOSJWPCUXXFFW-AATRIKPKSA-N. The full InChI is InChI=1S/C15H13NO5S2/c17-12(13(14(18)19)15-22-7-2-8-23-15)6-5-10-3-1-4-11(9-10)16(20)21/h1,3-6,9H,2,7-8H2,(H,18,19)/b6-5+.
What are the key properties of (E)-2-(1,3-dithian-2-ylidene)-5-(3-nitrophenyl)-3-oxopent-4-enoic acid?
(E)-2-(1,3-dithian-2-ylidene)-5-(3-nitrophenyl)-3-oxopent-4-enoic acid has a molecular weight of 351.40 g/mol, XLogP of 3.34, 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-dithian-2-ylidene)-5-(3-nitrophenyl)-3-oxopent-4-enoic acid is sourced from PubChem (CID 71676144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).