4-[5-[[3-(4-methylpiperazin-1-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid

C20H19N3O4S2 — CID 4710281

IUPAC4-[5-[[3-(4-methylpiperazin-1-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid
SMILESCN1CCN(N2C(=O)C(=Cc3ccc(-c4ccc(C(=O)O)cc4)o3)SC2=S)CC1
InChIInChI=1S/C20H19N3O4S2/c1-21-8-10-22(11-9-21)23-18(24)17(29-20(23)28)12-15-6-7-16(27-15)13-2-4-14(5-3-13)19(25)26/h2-7,12H,8-11H2,1H3,(H,25,26)
InChIKeyJVPXMPHBDPZPBK-UHFFFAOYSA-N
MW429.52 g/mol
LogP3.01
Rot. Bonds4

About 4-[5-[[3-(4-methylpiperazin-1-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid

4-[5-[[3-(4-methylpiperazin-1-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid (PubChem CID 4710281) has the molecular formula C20H19N3O4S2 and a molecular weight of 429.52 g/mol. Its IUPAC name is 4-[5-[[3-(4-methylpiperazin-1-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid.

Molecular Properties

Compound Name4-[5-[[3-(4-methylpiperazin-1-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid
PubChem CID4710281
Molecular FormulaC20H19N3O4S2
Molecular Weight429.52 g/mol
Exact Mass429.08
IUPAC Name4-[5-[[3-(4-methylpiperazin-1-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid
SMILESCN1CCN(N2C(=O)C(=Cc3ccc(-c4ccc(C(=O)O)cc4)o3)SC2=S)CC1
InChIInChI=1S/C20H19N3O4S2/c1-21-8-10-22(11-9-21)23-18(24)17(29-20(23)28)12-15-6-7-16(27-15)13-2-4-14(5-3-13)19(25)26/h2-7,12H,8-11H2,1H3,(H,25,26)
InChIKeyJVPXMPHBDPZPBK-UHFFFAOYSA-N
XLogP3.01
TPSA77.23 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.52
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

(5Z)-3-(4-methylpiperazin-1-yl)-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6531352
(5E)-5-[[5-(4-acetylphenyl)furan-2-yl]methylidene]-3-(2,5-dimethylpyrrol-1-yl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126202825
4-[5-[(Z)-[4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid
CID 11719044
4-[5-[(Z)-[3-(2-adamantyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid
CID 89491267
(5Z)-3-(4-methylpiperazin-1-yl)-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6531349
4-[5-[(Z)-[3-[carboxy(phenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid
CID 23474923
4-[5-[(Z)-(2-oxo-4-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoic acid
CID 6196566
(5E)-5-[[5-(4-hydroxyphenyl)furan-2-yl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 142878640
4-[5-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoic acid
CID 2844127
4-[5-[[3-[(3,4-dimethylphenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid
CID 135187285
4-[5-[(E)-[3-(carboxymethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid
CID 126130199
(5Z)-5-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-3-morpholin-4-yl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6196959

Frequently Asked Questions

What is the IUPAC name of 4-[5-[[3-(4-methylpiperazin-1-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid?
The IUPAC name of 4-[5-[[3-(4-methylpiperazin-1-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid (CID 4710281) is 4-[5-[[3-(4-methylpiperazin-1-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid.
What is the SMILES notation for 4-[5-[[3-(4-methylpiperazin-1-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid?
The canonical SMILES for 4-[5-[[3-(4-methylpiperazin-1-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid is CN1CCN(N2C(=O)C(=Cc3ccc(-c4ccc(C(=O)O)cc4)o3)SC2=S)CC1.
What is the InChIKey of 4-[5-[[3-(4-methylpiperazin-1-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid?
The InChIKey is JVPXMPHBDPZPBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O4S2/c1-21-8-10-22(11-9-21)23-18(24)17(29-20(23)28)12-15-6-7-16(27-15)13-2-4-14(5-3-13)19(25)26/h2-7,12H,8-11H2,1H3,(H,25,26).
What are the key properties of 4-[5-[[3-(4-methylpiperazin-1-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid?
4-[5-[[3-(4-methylpiperazin-1-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid has a molecular weight of 429.52 g/mol, XLogP of 3.01, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[[3-(4-methylpiperazin-1-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid is sourced from PubChem (CID 4710281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).