(Z)-5-(4-chlorophenyl)-2-(1,3-dithiolan-2-ylidene)-3-oxopent-4-enoic acid

C14H11ClO3S2 — CID 2459259

IUPAC(Z)-5-(4-chlorophenyl)-2-(1,3-dithiolan-2-ylidene)-3-oxopent-4-enoic acid
SMILESO=C(O)C(C(=O)/C=C\c1ccc(Cl)cc1)=C1SCCS1
InChIInChI=1S/C14H11ClO3S2/c15-10-4-1-9(2-5-10)3-6-11(16)12(13(17)18)14-19-7-8-20-14/h1-6H,7-8H2,(H,17,18)/b6-3-
InChIKeyUFTAZTWNEMDVRT-UTCJRWHESA-N
MW326.83 g/mol
LogP3.70
Rot. Bonds4

About (Z)-5-(4-chlorophenyl)-2-(1,3-dithiolan-2-ylidene)-3-oxopent-4-enoic acid

(Z)-5-(4-chlorophenyl)-2-(1,3-dithiolan-2-ylidene)-3-oxopent-4-enoic acid (PubChem CID 2459259) has the molecular formula C14H11ClO3S2 and a molecular weight of 326.83 g/mol. Its IUPAC name is (Z)-5-(4-chlorophenyl)-2-(1,3-dithiolan-2-ylidene)-3-oxopent-4-enoic acid.

Molecular Properties

Compound Name(Z)-5-(4-chlorophenyl)-2-(1,3-dithiolan-2-ylidene)-3-oxopent-4-enoic acid
PubChem CID2459259
Molecular FormulaC14H11ClO3S2
Molecular Weight326.83 g/mol
Exact Mass325.98
IUPAC Name(Z)-5-(4-chlorophenyl)-2-(1,3-dithiolan-2-ylidene)-3-oxopent-4-enoic acid
SMILESO=C(O)C(C(=O)/C=C\c1ccc(Cl)cc1)=C1SCCS1
InChIInChI=1S/C14H11ClO3S2/c15-10-4-1-9(2-5-10)3-6-11(16)12(13(17)18)14-19-7-8-20-14/h1-6H,7-8H2,(H,17,18)/b6-3-
InChIKeyUFTAZTWNEMDVRT-UTCJRWHESA-N
XLogP3.70
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.83
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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'}

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Related Compounds

(E)-6-(4-chlorophenyl)-3-(1,3-dithian-2-ylidene)hex-5-ene-2,4-dione
CID 135002641
(E)-5-(2-chlorophenyl)-2-(1,3-dithiolan-2-ylidene)-3-oxopent-4-enoic acid
CID 15112298
(E)-2-(1,3-dithiolan-2-ylidene)-3-oxo-5-thiophen-2-ylpent-4-enoic acid
CID 6012888
sodium 4-(4-chlorophenyl)-2-oxobut-3-enoate
CID 130429832
(E)-2-(1,3-dithiolan-2-ylidene)-3-oxo-N,5-diphenylpent-4-enamide
CID 11973820
(E)-2-(1,3-dithiolan-2-ylidene)-5-(4-methoxyphenyl)-1-phenylpent-4-ene-1,3-dione
CID 1269921
1,7-bis[4-(dimethylamino)phenyl]-4-(1,3-dithian-2-ylidene)hepta-1,6-diene-3,5-dione
CID 3671002
(E)-3-(4-chlorophenyl)prop-2-enoic acid;silver
CID 88781807
(E)-2-(1,3-dithiepan-2-ylidene)-3-oxo-5-thiophen-2-ylpent-4-enoic acid
CID 6247016
3-[4-carboxy-4-(1,3-dithian-2-ylidene)-3-oxobut-1-enyl]-N-hydroxybenzeneamine oxide
CID 163168107
(E,2E)-2-[(4S)-4-methyl-1,3-dithiolan-2-ylidene]-3-oxo-5-phenylpent-4-enoic acid
CID 7476766
(E,2E)-2-(4-methyl-1,3-dithiolan-2-ylidene)-3-oxo-5-phenylpent-4-enoic acid
CID 6076164

Frequently Asked Questions

What is the IUPAC name of (Z)-5-(4-chlorophenyl)-2-(1,3-dithiolan-2-ylidene)-3-oxopent-4-enoic acid?
The IUPAC name of (Z)-5-(4-chlorophenyl)-2-(1,3-dithiolan-2-ylidene)-3-oxopent-4-enoic acid (CID 2459259) is (Z)-5-(4-chlorophenyl)-2-(1,3-dithiolan-2-ylidene)-3-oxopent-4-enoic acid.
What is the SMILES notation for (Z)-5-(4-chlorophenyl)-2-(1,3-dithiolan-2-ylidene)-3-oxopent-4-enoic acid?
The canonical SMILES for (Z)-5-(4-chlorophenyl)-2-(1,3-dithiolan-2-ylidene)-3-oxopent-4-enoic acid is O=C(O)C(C(=O)/C=C\c1ccc(Cl)cc1)=C1SCCS1.
What is the InChIKey of (Z)-5-(4-chlorophenyl)-2-(1,3-dithiolan-2-ylidene)-3-oxopent-4-enoic acid?
The InChIKey is UFTAZTWNEMDVRT-UTCJRWHESA-N. The full InChI is InChI=1S/C14H11ClO3S2/c15-10-4-1-9(2-5-10)3-6-11(16)12(13(17)18)14-19-7-8-20-14/h1-6H,7-8H2,(H,17,18)/b6-3-.
What are the key properties of (Z)-5-(4-chlorophenyl)-2-(1,3-dithiolan-2-ylidene)-3-oxopent-4-enoic acid?
(Z)-5-(4-chlorophenyl)-2-(1,3-dithiolan-2-ylidene)-3-oxopent-4-enoic acid has a molecular weight of 326.83 g/mol, XLogP of 3.70, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-5-(4-chlorophenyl)-2-(1,3-dithiolan-2-ylidene)-3-oxopent-4-enoic acid is sourced from PubChem (CID 2459259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).