(5Z)-3-[(2S)-but-3-en-2-yl]-5-[[4-(4-chlorophenyl)sulfanylphenyl]methylidene]-1,3-thiazolidine-2,4-dione

C20H16ClNO2S2 — CID 126070380

IUPAC(5Z)-3-[(2S)-but-3-en-2-yl]-5-[[4-(4-chlorophenyl)sulfanylphenyl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESC=C[C@H](C)N1C(=O)S/C(=C\c2ccc(Sc3ccc(Cl)cc3)cc2)C1=O
InChIInChI=1S/C20H16ClNO2S2/c1-3-13(2)22-19(23)18(26-20(22)24)12-14-4-8-16(9-5-14)25-17-10-6-15(21)7-11-17/h3-13H,1H2,2H3/b18-12-/t13-/m0/s1
InChIKeyAYVDPIZACOMSGU-CYUIRQCWSA-N
MW401.94 g/mol
LogP6.10
Rot. Bonds5

About (5Z)-3-[(2S)-but-3-en-2-yl]-5-[[4-(4-chlorophenyl)sulfanylphenyl]methylidene]-1,3-thiazolidine-2,4-dione

(5Z)-3-[(2S)-but-3-en-2-yl]-5-[[4-(4-chlorophenyl)sulfanylphenyl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 126070380) has the molecular formula C20H16ClNO2S2 and a molecular weight of 401.94 g/mol. Its IUPAC name is (5Z)-3-[(2S)-but-3-en-2-yl]-5-[[4-(4-chlorophenyl)sulfanylphenyl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5Z)-3-[(2S)-but-3-en-2-yl]-5-[[4-(4-chlorophenyl)sulfanylphenyl]methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID126070380
Molecular FormulaC20H16ClNO2S2
Molecular Weight401.94 g/mol
Exact Mass401.03
IUPAC Name(5Z)-3-[(2S)-but-3-en-2-yl]-5-[[4-(4-chlorophenyl)sulfanylphenyl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESC=C[C@H](C)N1C(=O)S/C(=C\c2ccc(Sc3ccc(Cl)cc3)cc2)C1=O
InChIInChI=1S/C20H16ClNO2S2/c1-3-13(2)22-19(23)18(26-20(22)24)12-14-4-8-16(9-5-14)25-17-10-6-15(21)7-11-17/h3-13H,1H2,2H3/b18-12-/t13-/m0/s1
InChIKeyAYVDPIZACOMSGU-CYUIRQCWSA-N
XLogP6.10
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.94
LogP ≤ 56.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

3-(1-bromopropan-2-yl)-5-[(4-chlorophenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 163286126
(2S)-2-[(5E)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoic acid
CID 2384027
propan-2-yl 2-[(5E)-5-[[4-(4-chlorophenyl)sulfanylphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 126101691
(5Z)-3-(1-bromopropyl)-5-[(4-chlorophenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 163286113
3-[(5Z)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]butanoic acid
CID 6294715
(5Z)-3-[(4-chlorophenyl)methyl]-5-[[4-(4-methylphenyl)sulfanylphenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 126245517
(5Z)-5-[(4-chlorophenyl)methylidene]-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2140429
(5E)-3-[(2R)-butan-2-yl]-5-[(4-methylsulfanylphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 126025118
5-[[4-(4-chlorophenyl)sulfanylphenyl]methylidene]-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-thiazolidine-2,4-dione
CID 3898055
(5Z)-5-[(4-hydroxyphenyl)methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione
CID 6068547
(5Z)-5-[[4-(4-chlorophenyl)sulfanylphenyl]methylidene]-3-[2-(4-methylphenoxy)ethyl]-1,3-thiazolidine-2,4-dione
CID 126077759
(5E)-3-but-3-en-2-yl-5-[[1-(4-methoxyphenyl)pyrrol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 50855770

Frequently Asked Questions

What is the IUPAC name of (5Z)-3-[(2S)-but-3-en-2-yl]-5-[[4-(4-chlorophenyl)sulfanylphenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5Z)-3-[(2S)-but-3-en-2-yl]-5-[[4-(4-chlorophenyl)sulfanylphenyl]methylidene]-1,3-thiazolidine-2,4-dione (CID 126070380) is (5Z)-3-[(2S)-but-3-en-2-yl]-5-[[4-(4-chlorophenyl)sulfanylphenyl]methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5Z)-3-[(2S)-but-3-en-2-yl]-5-[[4-(4-chlorophenyl)sulfanylphenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5Z)-3-[(2S)-but-3-en-2-yl]-5-[[4-(4-chlorophenyl)sulfanylphenyl]methylidene]-1,3-thiazolidine-2,4-dione is C=C[C@H](C)N1C(=O)S/C(=C\c2ccc(Sc3ccc(Cl)cc3)cc2)C1=O.
What is the InChIKey of (5Z)-3-[(2S)-but-3-en-2-yl]-5-[[4-(4-chlorophenyl)sulfanylphenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is AYVDPIZACOMSGU-CYUIRQCWSA-N. The full InChI is InChI=1S/C20H16ClNO2S2/c1-3-13(2)22-19(23)18(26-20(22)24)12-14-4-8-16(9-5-14)25-17-10-6-15(21)7-11-17/h3-13H,1H2,2H3/b18-12-/t13-/m0/s1.
What are the key properties of (5Z)-3-[(2S)-but-3-en-2-yl]-5-[[4-(4-chlorophenyl)sulfanylphenyl]methylidene]-1,3-thiazolidine-2,4-dione?
(5Z)-3-[(2S)-but-3-en-2-yl]-5-[[4-(4-chlorophenyl)sulfanylphenyl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 401.94 g/mol, XLogP of 6.10, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-3-[(2S)-but-3-en-2-yl]-5-[[4-(4-chlorophenyl)sulfanylphenyl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126070380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).