(5Z)-5-[[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methylidene]-3-propyl-1,3-thiazolidine-2,4-dione

C19H15ClN2O4S2 — CID 126347854

IUPAC(5Z)-5-[[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methylidene]-3-propyl-1,3-thiazolidine-2,4-dione
SMILESCCCN1C(=O)S/C(=C\c2ccc(Sc3ccc(Cl)cc3)c([N+](=O)[O-])c2)C1=O
InChIInChI=1S/C19H15ClN2O4S2/c1-2-9-21-18(23)17(28-19(21)24)11-12-3-8-16(15(10-12)22(25)26)27-14-6-4-13(20)5-7-14/h3-8,10-11H,2,9H2,1H3/b17-11-
InChIKeyFSRVSSWZJLFYAC-BOPFTXTBSA-N
MW434.93 g/mol
LogP5.85
Rot. Bonds6

About (5Z)-5-[[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methylidene]-3-propyl-1,3-thiazolidine-2,4-dione

(5Z)-5-[[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methylidene]-3-propyl-1,3-thiazolidine-2,4-dione (PubChem CID 126347854) has the molecular formula C19H15ClN2O4S2 and a molecular weight of 434.93 g/mol. Its IUPAC name is (5Z)-5-[[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methylidene]-3-propyl-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5Z)-5-[[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methylidene]-3-propyl-1,3-thiazolidine-2,4-dione
PubChem CID126347854
Molecular FormulaC19H15ClN2O4S2
Molecular Weight434.93 g/mol
Exact Mass434.02
IUPAC Name(5Z)-5-[[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methylidene]-3-propyl-1,3-thiazolidine-2,4-dione
SMILESCCCN1C(=O)S/C(=C\c2ccc(Sc3ccc(Cl)cc3)c([N+](=O)[O-])c2)C1=O
InChIInChI=1S/C19H15ClN2O4S2/c1-2-9-21-18(23)17(28-19(21)24)11-12-3-8-16(15(10-12)22(25)26)27-14-6-4-13(20)5-7-14/h3-8,10-11H,2,9H2,1H3/b17-11-
InChIKeyFSRVSSWZJLFYAC-BOPFTXTBSA-N
XLogP5.85
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.93
LogP ≤ 55.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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': 'thioester', 'substructure': 'N/A'}

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Related Compounds

N-(4-chlorophenyl)-2-[(5Z)-5-[[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126169663
ethyl 2-[(5Z)-5-[[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 39378619
N-(3-chloro-4-methoxyphenyl)-2-[(5Z)-5-[[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126276987
N-(4-iodophenyl)-2-[(5Z)-5-[[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126354215
(5Z)-3-[2-(4-chlorophenyl)-2-oxoethyl]-5-[[4-(2-hydroxyethylsulfanyl)-3-nitrophenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 126362778
N-(4-ethoxyphenyl)-2-[(5Z)-5-[[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 46742288
4-chloro-N-[(5Z)-5-[[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
CID 126336733
(5Z)-5-[[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methylidene]-3-(2-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126352767
N-(4-chlorophenyl)-2-[(5Z)-5-[[4-(2-hydroxyethylsulfanyl)-3-nitrophenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 39378647
2-[5-[[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-methylsulfanylphenyl)acetamide
CID 3494443
3-butyl-5-[(4-chlorophenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 2929513
(5E)-5-[[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methylidene]-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one
CID 6257856

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methylidene]-3-propyl-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5Z)-5-[[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methylidene]-3-propyl-1,3-thiazolidine-2,4-dione (CID 126347854) is (5Z)-5-[[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methylidene]-3-propyl-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5Z)-5-[[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methylidene]-3-propyl-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5Z)-5-[[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methylidene]-3-propyl-1,3-thiazolidine-2,4-dione is CCCN1C(=O)S/C(=C\c2ccc(Sc3ccc(Cl)cc3)c([N+](=O)[O-])c2)C1=O.
What is the InChIKey of (5Z)-5-[[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methylidene]-3-propyl-1,3-thiazolidine-2,4-dione?
The InChIKey is FSRVSSWZJLFYAC-BOPFTXTBSA-N. The full InChI is InChI=1S/C19H15ClN2O4S2/c1-2-9-21-18(23)17(28-19(21)24)11-12-3-8-16(15(10-12)22(25)26)27-14-6-4-13(20)5-7-14/h3-8,10-11H,2,9H2,1H3/b17-11-.
What are the key properties of (5Z)-5-[[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methylidene]-3-propyl-1,3-thiazolidine-2,4-dione?
(5Z)-5-[[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methylidene]-3-propyl-1,3-thiazolidine-2,4-dione has a molecular weight of 434.93 g/mol, XLogP of 5.85, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methylidene]-3-propyl-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126347854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).