(3Z,5Z)-3,5-bis[(4-chlorophenyl)methylidene]-1,1-dioxothian-4-one

C19H14Cl2O3S — CID 124635641

IUPAC(3Z,5Z)-3,5-bis[(4-chlorophenyl)methylidene]-1,1-dioxothian-4-one
SMILESO=C1/C(=C/c2ccc(Cl)cc2)CS(=O)(=O)C/C1=C\c1ccc(Cl)cc1
InChIInChI=1S/C19H14Cl2O3S/c20-17-5-1-13(2-6-17)9-15-11-25(23,24)12-16(19(15)22)10-14-3-7-18(21)8-4-14/h1-10H,11-12H2/b15-9+,16-10+
InChIKeyNHHGMJFIZMHSKP-KAVGSWPWSA-N
MW393.29 g/mol
LogP4.46
Rot. Bonds2

About (3Z,5Z)-3,5-bis[(4-chlorophenyl)methylidene]-1,1-dioxothian-4-one

(3Z,5Z)-3,5-bis[(4-chlorophenyl)methylidene]-1,1-dioxothian-4-one (PubChem CID 124635641) has the molecular formula C19H14Cl2O3S and a molecular weight of 393.29 g/mol. Its IUPAC name is (3Z,5Z)-3,5-bis[(4-chlorophenyl)methylidene]-1,1-dioxothian-4-one.

Molecular Properties

Compound Name(3Z,5Z)-3,5-bis[(4-chlorophenyl)methylidene]-1,1-dioxothian-4-one
PubChem CID124635641
Molecular FormulaC19H14Cl2O3S
Molecular Weight393.29 g/mol
Exact Mass392.00
IUPAC Name(3Z,5Z)-3,5-bis[(4-chlorophenyl)methylidene]-1,1-dioxothian-4-one
SMILESO=C1/C(=C/c2ccc(Cl)cc2)CS(=O)(=O)C/C1=C\c1ccc(Cl)cc1
InChIInChI=1S/C19H14Cl2O3S/c20-17-5-1-13(2-6-17)9-15-11-25(23,24)12-16(19(15)22)10-14-3-7-18(21)8-4-14/h1-10H,11-12H2/b15-9+,16-10+
InChIKeyNHHGMJFIZMHSKP-KAVGSWPWSA-N
XLogP4.46
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.29
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_ene_A(57)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (3Z,5Z)-3,5-bis[(4-chlorophenyl)methylidene]-1,1-dioxothian-4-one 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

(2E)-2,5-bis[(4-chlorophenyl)methylidene]cyclopentan-1-one
CID 694487
(3E,5E)-3,5-bis[(4-chlorophenyl)methylidene]-1-methylpiperidin-4-one;hydrochloride
CID 5468195
(3E)-3-[(4-chlorophenyl)methylidene]-6-fluoro-1,1-dioxothiochromen-4-one
CID 17410689
(2Z)-2-[(4-chlorophenyl)methylidene]cyclohexan-1-one
CID 6450877
(2E)-2-[(4-chlorophenyl)methylidene]cyclooctan-1-one
CID 12682640
(3E,5E)-1-benzyl-3,5-bis[(4-chlorophenyl)methylidene]piperidin-4-one
CID 6265878
(3Z,5E)-1-(benzenesulfonyl)-3,5-bis[(4-chlorophenyl)methylidene]piperidin-4-one
CID 118107910
2,3-bis[(4-chlorophenyl)methylidene]cyclohexan-1-one
CID 164714423
(2Z,5Z)-2,5-bis[(4-aminophenyl)methylidene]cyclopentan-1-one
CID 142412170
4-chloro-2-[(4-chlorophenyl)methylidene]-3H-inden-1-one
CID 175440685
(2E,3R,6E)-2,6-bis[(4-chlorophenyl)methylidene]-3-methylcyclohexan-1-one
CID 98563066
(3E,5Z)-1,1-dioxo-3,5-bis[(3,4,5-trimethoxyphenyl)methylidene]thian-4-one
CID 118707694

Frequently Asked Questions

What is the IUPAC name of (3Z,5Z)-3,5-bis[(4-chlorophenyl)methylidene]-1,1-dioxothian-4-one?
The IUPAC name of (3Z,5Z)-3,5-bis[(4-chlorophenyl)methylidene]-1,1-dioxothian-4-one (CID 124635641) is (3Z,5Z)-3,5-bis[(4-chlorophenyl)methylidene]-1,1-dioxothian-4-one.
What is the SMILES notation for (3Z,5Z)-3,5-bis[(4-chlorophenyl)methylidene]-1,1-dioxothian-4-one?
The canonical SMILES for (3Z,5Z)-3,5-bis[(4-chlorophenyl)methylidene]-1,1-dioxothian-4-one is O=C1/C(=C/c2ccc(Cl)cc2)CS(=O)(=O)C/C1=C\c1ccc(Cl)cc1.
What is the InChIKey of (3Z,5Z)-3,5-bis[(4-chlorophenyl)methylidene]-1,1-dioxothian-4-one?
The InChIKey is NHHGMJFIZMHSKP-KAVGSWPWSA-N. The full InChI is InChI=1S/C19H14Cl2O3S/c20-17-5-1-13(2-6-17)9-15-11-25(23,24)12-16(19(15)22)10-14-3-7-18(21)8-4-14/h1-10H,11-12H2/b15-9+,16-10+.
What are the key properties of (3Z,5Z)-3,5-bis[(4-chlorophenyl)methylidene]-1,1-dioxothian-4-one?
(3Z,5Z)-3,5-bis[(4-chlorophenyl)methylidene]-1,1-dioxothian-4-one has a molecular weight of 393.29 g/mol, XLogP of 4.46, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,5Z)-3,5-bis[(4-chlorophenyl)methylidene]-1,1-dioxothian-4-one is sourced from PubChem (CID 124635641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).