(5Z)-5-[(4-ethoxyphenyl)methylidene]-3-[3-(4-methylpiperazin-4-ium-1-yl)-3-oxopropyl]-2-sulfanylidene-1,3-thiazolidin-4-one

C20H26N3O3S2+ — CID 2275661

IUPAC(5Z)-5-[(4-ethoxyphenyl)methylidene]-3-[3-(4-methylpiperazin-4-ium-1-yl)-3-oxopropyl]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCOc1ccc(/C=C2\SC(=S)N(CCC(=O)N3CC[NH+](C)CC3)C2=O)cc1
InChIInChI=1S/C20H25N3O3S2/c1-3-26-16-6-4-15(5-7-16)14-17-19(25)23(20(27)28-17)9-8-18(24)22-12-10-21(2)11-13-22/h4-7,14H,3,8-13H2,1-2H3/p+1/b17-14-
InChIKeyDTUVEXMNUFGHBW-VKAVYKQESA-O
MW420.58 g/mol
LogP1.03
Rot. Bonds6

About (5Z)-5-[(4-ethoxyphenyl)methylidene]-3-[3-(4-methylpiperazin-4-ium-1-yl)-3-oxopropyl]-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-5-[(4-ethoxyphenyl)methylidene]-3-[3-(4-methylpiperazin-4-ium-1-yl)-3-oxopropyl]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 2275661) has the molecular formula C20H26N3O3S2+ and a molecular weight of 420.58 g/mol. Its IUPAC name is (5Z)-5-[(4-ethoxyphenyl)methylidene]-3-[3-(4-methylpiperazin-4-ium-1-yl)-3-oxopropyl]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-[(4-ethoxyphenyl)methylidene]-3-[3-(4-methylpiperazin-4-ium-1-yl)-3-oxopropyl]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID2275661
Molecular FormulaC20H26N3O3S2+
Molecular Weight420.58 g/mol
Exact Mass420.14
IUPAC Name(5Z)-5-[(4-ethoxyphenyl)methylidene]-3-[3-(4-methylpiperazin-4-ium-1-yl)-3-oxopropyl]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCOc1ccc(/C=C2\SC(=S)N(CCC(=O)N3CC[NH+](C)CC3)C2=O)cc1
InChIInChI=1S/C20H25N3O3S2/c1-3-26-16-6-4-15(5-7-16)14-17-19(25)23(20(27)28-17)9-8-18(24)22-12-10-21(2)11-13-22/h4-7,14H,3,8-13H2,1-2H3/p+1/b17-14-
InChIKeyDTUVEXMNUFGHBW-VKAVYKQESA-O
XLogP1.03
TPSA54.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.58
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(5E)-5-[(4-ethoxyphenyl)methylidene]-3-(2-oxo-2-pyrrolidin-1-ylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1370654
5-[(4-methoxyphenyl)methylidene]-3-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1378565
ethyl 4-[2-[(5Z)-5-[(4-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]piperazine-1-carboxylate
CID 6201740
(5Z)-5-[(4-methylphenyl)methylidene]-3-[3-[4-[3-[(5E)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyl]piperazin-1-yl]-3-oxopropyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6072651
5-[(4-chlorophenyl)methylidene]-3-[3-(4-methylpiperazin-4-ium-1-yl)-3-oxopropyl]-1,3-thiazolidine-2,4-dione
CID 3274580
(5E)-5-[(4-ethoxyphenyl)methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6373648
(5Z)-5-[[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126345773
5-(furan-2-ylmethylidene)-3-[3-(4-methylpiperazin-4-ium-1-yl)-3-oxopropyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 7157797
N-(4-chlorophenyl)-3-[5-[(4-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide
CID 2894530
(5Z)-5-[(4-methylphenyl)methylidene]-3-(3-oxo-3-piperidin-1-ylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1419152
1-[3-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyl]piperidine-4-carboxylic acid
CID 6227250
N-(4-ethoxyphenyl)-3-[(5E)-5-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide
CID 2268525

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(4-ethoxyphenyl)methylidene]-3-[3-(4-methylpiperazin-4-ium-1-yl)-3-oxopropyl]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-5-[(4-ethoxyphenyl)methylidene]-3-[3-(4-methylpiperazin-4-ium-1-yl)-3-oxopropyl]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 2275661) is (5Z)-5-[(4-ethoxyphenyl)methylidene]-3-[3-(4-methylpiperazin-4-ium-1-yl)-3-oxopropyl]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-5-[(4-ethoxyphenyl)methylidene]-3-[3-(4-methylpiperazin-4-ium-1-yl)-3-oxopropyl]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-5-[(4-ethoxyphenyl)methylidene]-3-[3-(4-methylpiperazin-4-ium-1-yl)-3-oxopropyl]-2-sulfanylidene-1,3-thiazolidin-4-one is CCOc1ccc(/C=C2\SC(=S)N(CCC(=O)N3CC[NH+](C)CC3)C2=O)cc1.
What is the InChIKey of (5Z)-5-[(4-ethoxyphenyl)methylidene]-3-[3-(4-methylpiperazin-4-ium-1-yl)-3-oxopropyl]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is DTUVEXMNUFGHBW-VKAVYKQESA-O. The full InChI is InChI=1S/C20H25N3O3S2/c1-3-26-16-6-4-15(5-7-16)14-17-19(25)23(20(27)28-17)9-8-18(24)22-12-10-21(2)11-13-22/h4-7,14H,3,8-13H2,1-2H3/p+1/b17-14-.
What are the key properties of (5Z)-5-[(4-ethoxyphenyl)methylidene]-3-[3-(4-methylpiperazin-4-ium-1-yl)-3-oxopropyl]-2-sulfanylidene-1,3-thiazolidin-4-one?
(5Z)-5-[(4-ethoxyphenyl)methylidene]-3-[3-(4-methylpiperazin-4-ium-1-yl)-3-oxopropyl]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 420.58 g/mol, XLogP of 1.03, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(4-ethoxyphenyl)methylidene]-3-[3-(4-methylpiperazin-4-ium-1-yl)-3-oxopropyl]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 2275661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).