2-[5-[4-[2-(4-methylphenyl)ethenyl]phenyl]-1,1-dioxo-3H-thieno[2,3-d][1,2]thiazol-2-yl]butanoic acid

C24H23NO4S2 — CID 76606582

IUPAC2-[5-[4-[2-(4-methylphenyl)ethenyl]phenyl]-1,1-dioxo-3H-thieno[2,3-d][1,2]thiazol-2-yl]butanoic acid
SMILESCCC(C(=O)O)N1Cc2sc(-c3ccc(C=Cc4ccc(C)cc4)cc3)cc2S1(=O)=O
InChIInChI=1S/C24H23NO4S2/c1-3-20(24(26)27)25-15-22-23(31(25,28)29)14-21(30-22)19-12-10-18(11-13-19)9-8-17-6-4-16(2)5-7-17/h4-14,20H,3,15H2,1-2H3,(H,26,27)
InChIKeyNNMZKNWCIRNAPJ-UHFFFAOYSA-N
MW453.59 g/mol
LogP5.26
Rot. Bonds6

About 2-[5-[4-[2-(4-methylphenyl)ethenyl]phenyl]-1,1-dioxo-3H-thieno[2,3-d][1,2]thiazol-2-yl]butanoic acid

2-[5-[4-[2-(4-methylphenyl)ethenyl]phenyl]-1,1-dioxo-3H-thieno[2,3-d][1,2]thiazol-2-yl]butanoic acid (PubChem CID 76606582) has the molecular formula C24H23NO4S2 and a molecular weight of 453.59 g/mol. Its IUPAC name is 2-[5-[4-[2-(4-methylphenyl)ethenyl]phenyl]-1,1-dioxo-3H-thieno[2,3-d][1,2]thiazol-2-yl]butanoic acid.

Molecular Properties

Compound Name2-[5-[4-[2-(4-methylphenyl)ethenyl]phenyl]-1,1-dioxo-3H-thieno[2,3-d][1,2]thiazol-2-yl]butanoic acid
PubChem CID76606582
Molecular FormulaC24H23NO4S2
Molecular Weight453.59 g/mol
Exact Mass453.11
IUPAC Name2-[5-[4-[2-(4-methylphenyl)ethenyl]phenyl]-1,1-dioxo-3H-thieno[2,3-d][1,2]thiazol-2-yl]butanoic acid
SMILESCCC(C(=O)O)N1Cc2sc(-c3ccc(C=Cc4ccc(C)cc4)cc3)cc2S1(=O)=O
InChIInChI=1S/C24H23NO4S2/c1-3-20(24(26)27)25-15-22-23(31(25,28)29)14-21(30-22)19-12-10-18(11-13-19)9-8-17-6-4-16(2)5-7-17/h4-14,20H,3,15H2,1-2H3,(H,26,27)
InChIKeyNNMZKNWCIRNAPJ-UHFFFAOYSA-N
XLogP5.26
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.59
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[4-[2-(4-methylphenyl)ethenyl]phenyl]-1,1-dioxo-3H-thieno[2,3-d][1,2]thiazol-2-yl]butanoic acid?
The IUPAC name of 2-[5-[4-[2-(4-methylphenyl)ethenyl]phenyl]-1,1-dioxo-3H-thieno[2,3-d][1,2]thiazol-2-yl]butanoic acid (CID 76606582) is 2-[5-[4-[2-(4-methylphenyl)ethenyl]phenyl]-1,1-dioxo-3H-thieno[2,3-d][1,2]thiazol-2-yl]butanoic acid.
What is the SMILES notation for 2-[5-[4-[2-(4-methylphenyl)ethenyl]phenyl]-1,1-dioxo-3H-thieno[2,3-d][1,2]thiazol-2-yl]butanoic acid?
The canonical SMILES for 2-[5-[4-[2-(4-methylphenyl)ethenyl]phenyl]-1,1-dioxo-3H-thieno[2,3-d][1,2]thiazol-2-yl]butanoic acid is CCC(C(=O)O)N1Cc2sc(-c3ccc(C=Cc4ccc(C)cc4)cc3)cc2S1(=O)=O.
What is the InChIKey of 2-[5-[4-[2-(4-methylphenyl)ethenyl]phenyl]-1,1-dioxo-3H-thieno[2,3-d][1,2]thiazol-2-yl]butanoic acid?
The InChIKey is NNMZKNWCIRNAPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23NO4S2/c1-3-20(24(26)27)25-15-22-23(31(25,28)29)14-21(30-22)19-12-10-18(11-13-19)9-8-17-6-4-16(2)5-7-17/h4-14,20H,3,15H2,1-2H3,(H,26,27).
What are the key properties of 2-[5-[4-[2-(4-methylphenyl)ethenyl]phenyl]-1,1-dioxo-3H-thieno[2,3-d][1,2]thiazol-2-yl]butanoic acid?
2-[5-[4-[2-(4-methylphenyl)ethenyl]phenyl]-1,1-dioxo-3H-thieno[2,3-d][1,2]thiazol-2-yl]butanoic acid has a molecular weight of 453.59 g/mol, XLogP of 5.26, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[4-[2-(4-methylphenyl)ethenyl]phenyl]-1,1-dioxo-3H-thieno[2,3-d][1,2]thiazol-2-yl]butanoic acid is sourced from PubChem (CID 76606582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).