N-[4-[5-[(Z)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]phenyl]sulfonylacetamide

C19H16N2O5S3 — CID 118986285

IUPACN-[4-[5-[(Z)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]phenyl]sulfonylacetamide
SMILESC=CCN1C(=O)/C(=C/c2ccc(-c3ccc(S(=O)(=O)NC(C)=O)cc3)o2)SC1=S
InChIInChI=1S/C19H16N2O5S3/c1-3-10-21-18(23)17(28-19(21)27)11-14-6-9-16(26-14)13-4-7-15(8-5-13)29(24,25)20-12(2)22/h3-9,11H,1,10H2,2H3,(H,20,22)/b17-11-
InChIKeyQDCLBRMLONYIHR-BOPFTXTBSA-N
MW448.55 g/mol
LogP3.16
Rot. Bonds6

About N-[4-[5-[(Z)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]phenyl]sulfonylacetamide

N-[4-[5-[(Z)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]phenyl]sulfonylacetamide (PubChem CID 118986285) has the molecular formula C19H16N2O5S3 and a molecular weight of 448.55 g/mol. Its IUPAC name is N-[4-[5-[(Z)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]phenyl]sulfonylacetamide.

Molecular Properties

Compound NameN-[4-[5-[(Z)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]phenyl]sulfonylacetamide
PubChem CID118986285
Molecular FormulaC19H16N2O5S3
Molecular Weight448.55 g/mol
Exact Mass448.02
IUPAC NameN-[4-[5-[(Z)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]phenyl]sulfonylacetamide
SMILESC=CCN1C(=O)/C(=C/c2ccc(-c3ccc(S(=O)(=O)NC(C)=O)cc3)o2)SC1=S
InChIInChI=1S/C19H16N2O5S3/c1-3-10-21-18(23)17(28-19(21)27)11-14-6-9-16(26-14)13-4-7-15(8-5-13)29(24,25)20-12(2)22/h3-9,11H,1,10H2,2H3,(H,20,22)/b17-11-
InChIKeyQDCLBRMLONYIHR-BOPFTXTBSA-N
XLogP3.16
TPSA96.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.55
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-hydroxy-4-[5-[(Z)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzamide
CID 23643563
ethyl 4-[5-[(Z)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoate
CID 1252517
(5E)-5-[[5-(3-chloro-4-methylphenyl)furan-2-yl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1389304
N-[3-[4-oxo-5-[(5-phenylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]propyl]acetamide
CID 91141155
5-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1498484
(5Z)-5-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-3-(3-oxobutyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 147660228
(5Z)-5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-3-(3-oxobutyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 140605217
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
(5E)-5-[[5-(4-acetylphenyl)furan-2-yl]methylidene]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 143248385
4-[5-[(2,4-dioxo-3-prop-2-enyl-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoic acid
CID 1210485
3-[(5Z)-5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate
CID 7045598
2-[(5E)-5-[[5-(4-methoxyphenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate
CID 2140734

Frequently Asked Questions

What is the IUPAC name of N-[4-[5-[(Z)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]phenyl]sulfonylacetamide?
The IUPAC name of N-[4-[5-[(Z)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]phenyl]sulfonylacetamide (CID 118986285) is N-[4-[5-[(Z)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]phenyl]sulfonylacetamide.
What is the SMILES notation for N-[4-[5-[(Z)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]phenyl]sulfonylacetamide?
The canonical SMILES for N-[4-[5-[(Z)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]phenyl]sulfonylacetamide is C=CCN1C(=O)/C(=C/c2ccc(-c3ccc(S(=O)(=O)NC(C)=O)cc3)o2)SC1=S.
What is the InChIKey of N-[4-[5-[(Z)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]phenyl]sulfonylacetamide?
The InChIKey is QDCLBRMLONYIHR-BOPFTXTBSA-N. The full InChI is InChI=1S/C19H16N2O5S3/c1-3-10-21-18(23)17(28-19(21)27)11-14-6-9-16(26-14)13-4-7-15(8-5-13)29(24,25)20-12(2)22/h3-9,11H,1,10H2,2H3,(H,20,22)/b17-11-.
What are the key properties of N-[4-[5-[(Z)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]phenyl]sulfonylacetamide?
N-[4-[5-[(Z)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]phenyl]sulfonylacetamide has a molecular weight of 448.55 g/mol, XLogP of 3.16, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[5-[(Z)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]phenyl]sulfonylacetamide is sourced from PubChem (CID 118986285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).