3-[5-[(Z)-[3-(2,5-dimethylpyrrol-1-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-2-methylbenzoic acid

C22H18N2O4S2 — CID 5296272

IUPAC3-[5-[(Z)-[3-(2,5-dimethylpyrrol-1-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-2-methylbenzoic acid
SMILESCc1c(C(=O)O)cccc1-c1ccc(/C=C2\SC(=S)N(n3c(C)ccc3C)C2=O)o1
InChIInChI=1S/C22H18N2O4S2/c1-12-7-8-13(2)23(12)24-20(25)19(30-22(24)29)11-15-9-10-18(28-15)16-5-4-6-17(14(16)3)21(26)27/h4-11H,1-3H3,(H,26,27)/b19-11-
InChIKeyDBXNRMKMCHSRRI-ODLFYWEKSA-N
MW438.53 g/mol
LogP4.91
Rot. Bonds4

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

3-[5-[(Z)-[3-(2,5-dimethylpyrrol-1-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-2-methylbenzoic acid (PubChem CID 5296272) has the molecular formula C22H18N2O4S2 and a molecular weight of 438.53 g/mol. Its IUPAC name is 3-[5-[(Z)-[3-(2,5-dimethylpyrrol-1-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-2-methylbenzoic acid.

Molecular Properties

Compound Name3-[5-[(Z)-[3-(2,5-dimethylpyrrol-1-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-2-methylbenzoic acid
PubChem CID5296272
Molecular FormulaC22H18N2O4S2
Molecular Weight438.53 g/mol
Exact Mass438.07
IUPAC Name3-[5-[(Z)-[3-(2,5-dimethylpyrrol-1-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-2-methylbenzoic acid
SMILESCc1c(C(=O)O)cccc1-c1ccc(/C=C2\SC(=S)N(n3c(C)ccc3C)C2=O)o1
InChIInChI=1S/C22H18N2O4S2/c1-12-7-8-13(2)23(12)24-20(25)19(30-22(24)29)11-15-9-10-18(28-15)16-5-4-6-17(14(16)3)21(26)27/h4-11H,1-3H3,(H,26,27)/b19-11-
InChIKeyDBXNRMKMCHSRRI-ODLFYWEKSA-N
XLogP4.91
TPSA75.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.53
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'ene_rhod_G(7)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-[5-[(E)-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-2-methylbenzoic acid
CID 2293472
(5E)-5-[[5-(4-acetylphenyl)furan-2-yl]methylidene]-3-(2,5-dimethylpyrrol-1-yl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126202825
3-[5-[[3-(2-methoxy-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-2-methylbenzoic acid
CID 4274848
(5E)-3-(2,5-dimethylpyrrol-1-yl)-5-[(5-methylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126202665
2-[5-[(E)-[3-(4-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid
CID 50872749
3-[5-[(E)-[3-[(4-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-2-methylbenzoic acid
CID 1232300
3-[5-[(Z)-[3-[2-(4-chloroanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-2-methylbenzoic acid
CID 126176235
2-methyl-3-[5-[(E)-[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid
CID 137050945
3-[5-[(Z)-[3-[2-(4-ethoxyanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-2-methylbenzoic acid
CID 22306747
3-[5-[(E)-(2,5-dioxo-1-phenylimidazolidin-4-ylidene)methyl]furan-2-yl]-2-methylbenzoic acid
CID 1308083
2-[5-[(Z)-[3-(4-ethoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid
CID 126206975
3-[5-[(E)-[3-[2-(4-chloro-3-methoxycarbonylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-2-methylbenzoic acid
CID 6514402

Frequently Asked Questions

What is the IUPAC name of 3-[5-[(Z)-[3-(2,5-dimethylpyrrol-1-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-2-methylbenzoic acid?
The IUPAC name of 3-[5-[(Z)-[3-(2,5-dimethylpyrrol-1-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-2-methylbenzoic acid (CID 5296272) is 3-[5-[(Z)-[3-(2,5-dimethylpyrrol-1-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-2-methylbenzoic acid.
What is the SMILES notation for 3-[5-[(Z)-[3-(2,5-dimethylpyrrol-1-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-2-methylbenzoic acid?
The canonical SMILES for 3-[5-[(Z)-[3-(2,5-dimethylpyrrol-1-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-2-methylbenzoic acid is Cc1c(C(=O)O)cccc1-c1ccc(/C=C2\SC(=S)N(n3c(C)ccc3C)C2=O)o1.
What is the InChIKey of 3-[5-[(Z)-[3-(2,5-dimethylpyrrol-1-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-2-methylbenzoic acid?
The InChIKey is DBXNRMKMCHSRRI-ODLFYWEKSA-N. The full InChI is InChI=1S/C22H18N2O4S2/c1-12-7-8-13(2)23(12)24-20(25)19(30-22(24)29)11-15-9-10-18(28-15)16-5-4-6-17(14(16)3)21(26)27/h4-11H,1-3H3,(H,26,27)/b19-11-.
What are the key properties of 3-[5-[(Z)-[3-(2,5-dimethylpyrrol-1-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-2-methylbenzoic acid?
3-[5-[(Z)-[3-(2,5-dimethylpyrrol-1-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-2-methylbenzoic acid has a molecular weight of 438.53 g/mol, XLogP of 4.91, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(Z)-[3-(2,5-dimethylpyrrol-1-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-2-methylbenzoic acid is sourced from PubChem (CID 5296272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).