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

C17H13NO4S2 — CID 126350354

IUPAC3-methyl-4-[5-[(E)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoic acid
SMILESCc1cc(C(=O)O)ccc1-c1ccc(/C=C2/SC(=S)N(C)C2=O)o1
InChIInChI=1S/C17H13NO4S2/c1-9-7-10(16(20)21)3-5-12(9)13-6-4-11(22-13)8-14-15(19)18(2)17(23)24-14/h3-8H,1-2H3,(H,20,21)/b14-8+
InChIKeyIZRMXFXUUOREJZ-RIYZIHGNSA-N
MW359.43 g/mol
LogP3.78
Rot. Bonds3

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

3-methyl-4-[5-[(E)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoic acid (PubChem CID 126350354) has the molecular formula C17H13NO4S2 and a molecular weight of 359.43 g/mol. Its IUPAC name is 3-methyl-4-[5-[(E)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoic acid.

Molecular Properties

Compound Name3-methyl-4-[5-[(E)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoic acid
PubChem CID126350354
Molecular FormulaC17H13NO4S2
Molecular Weight359.43 g/mol
Exact Mass359.03
IUPAC Name3-methyl-4-[5-[(E)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoic acid
SMILESCc1cc(C(=O)O)ccc1-c1ccc(/C=C2/SC(=S)N(C)C2=O)o1
InChIInChI=1S/C17H13NO4S2/c1-9-7-10(16(20)21)3-5-12(9)13-6-4-11(22-13)8-14-15(19)18(2)17(23)24-14/h3-8H,1-2H3,(H,20,21)/b14-8+
InChIKeyIZRMXFXUUOREJZ-RIYZIHGNSA-N
XLogP3.78
TPSA70.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 53.78
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

3-methyl-4-[5-[(E)-[3-(3-methylsulfanylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid
CID 18773065
4-[5-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]-3-methylbenzoic acid
CID 73369958
3-[5-[(E)-(3-cyclohexyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]-4-methylbenzoic acid
CID 126333226
methyl 4-[5-[(Z)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]-3-methylbenzoate
CID 126376200
3-methyl-4-[5-[(Z)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoate
CID 7289628
4-[5-[(E)-[3-(3-chlorophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-3-methylbenzoic acid
CID 126205735
(5E)-5-[[5-(4-hydroxyphenyl)furan-2-yl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 142878640
2-[(5E)-5-[[5-(5-chloro-2-methylphenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 1205383
2-[(5Z)-5-[[5-(5-chloro-2-methylphenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 1205384
3-[5-[[3-(3-methoxy-3-oxopropyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-4-methylbenzoic acid
CID 87786421
4-[5-[(Z)-[3-[2-(2-methoxyanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-3-methylbenzoic acid
CID 126362519
4-[5-[[3-(4-methylpiperazin-1-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid
CID 4710281

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[5-[(E)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoic acid?
The IUPAC name of 3-methyl-4-[5-[(E)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoic acid (CID 126350354) is 3-methyl-4-[5-[(E)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoic acid.
What is the SMILES notation for 3-methyl-4-[5-[(E)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoic acid?
The canonical SMILES for 3-methyl-4-[5-[(E)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoic acid is Cc1cc(C(=O)O)ccc1-c1ccc(/C=C2/SC(=S)N(C)C2=O)o1.
What is the InChIKey of 3-methyl-4-[5-[(E)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoic acid?
The InChIKey is IZRMXFXUUOREJZ-RIYZIHGNSA-N. The full InChI is InChI=1S/C17H13NO4S2/c1-9-7-10(16(20)21)3-5-12(9)13-6-4-11(22-13)8-14-15(19)18(2)17(23)24-14/h3-8H,1-2H3,(H,20,21)/b14-8+.
What are the key properties of 3-methyl-4-[5-[(E)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoic acid?
3-methyl-4-[5-[(E)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoic acid has a molecular weight of 359.43 g/mol, XLogP of 3.78, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[5-[(E)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoic acid is sourced from PubChem (CID 126350354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).