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

C23H27NO4S2 — CID 76606574

IUPAC2-[5-[4-(3-cyclopentylprop-1-enyl)phenyl]-1,1-dioxo-3H-thieno[2,3-d][1,2]thiazol-2-yl]butanoic acid
SMILESCCC(C(=O)O)N1Cc2sc(-c3ccc(C=CCC4CCCC4)cc3)cc2S1(=O)=O
InChIInChI=1S/C23H27NO4S2/c1-2-19(23(25)26)24-15-21-22(30(24,27)28)14-20(29-21)18-12-10-17(11-13-18)9-5-8-16-6-3-4-7-16/h5,9-14,16,19H,2-4,6-8,15H2,1H3,(H,25,26)
InChIKeyWJYUJIMEMYMFAB-UHFFFAOYSA-N
MW445.61 g/mol
LogP5.38
Rot. Bonds7

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

2-[5-[4-(3-cyclopentylprop-1-enyl)phenyl]-1,1-dioxo-3H-thieno[2,3-d][1,2]thiazol-2-yl]butanoic acid (PubChem CID 76606574) has the molecular formula C23H27NO4S2 and a molecular weight of 445.61 g/mol. Its IUPAC name is 2-[5-[4-(3-cyclopentylprop-1-enyl)phenyl]-1,1-dioxo-3H-thieno[2,3-d][1,2]thiazol-2-yl]butanoic acid.

Molecular Properties

Compound Name2-[5-[4-(3-cyclopentylprop-1-enyl)phenyl]-1,1-dioxo-3H-thieno[2,3-d][1,2]thiazol-2-yl]butanoic acid
PubChem CID76606574
Molecular FormulaC23H27NO4S2
Molecular Weight445.61 g/mol
Exact Mass445.14
IUPAC Name2-[5-[4-(3-cyclopentylprop-1-enyl)phenyl]-1,1-dioxo-3H-thieno[2,3-d][1,2]thiazol-2-yl]butanoic acid
SMILESCCC(C(=O)O)N1Cc2sc(-c3ccc(C=CCC4CCCC4)cc3)cc2S1(=O)=O
InChIInChI=1S/C23H27NO4S2/c1-2-19(23(25)26)24-15-21-22(30(24,27)28)14-20(29-21)18-12-10-17(11-13-18)9-5-8-16-6-3-4-7-16/h5,9-14,16,19H,2-4,6-8,15H2,1H3,(H,25,26)
InChIKeyWJYUJIMEMYMFAB-UHFFFAOYSA-N
XLogP5.38
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.61
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[4-(3-cyclopentylprop-1-enyl)phenyl]-1,1-dioxo-3H-thieno[2,3-d][1,2]thiazol-2-yl]butanoic acid?
The IUPAC name of 2-[5-[4-(3-cyclopentylprop-1-enyl)phenyl]-1,1-dioxo-3H-thieno[2,3-d][1,2]thiazol-2-yl]butanoic acid (CID 76606574) is 2-[5-[4-(3-cyclopentylprop-1-enyl)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-(3-cyclopentylprop-1-enyl)phenyl]-1,1-dioxo-3H-thieno[2,3-d][1,2]thiazol-2-yl]butanoic acid?
The canonical SMILES for 2-[5-[4-(3-cyclopentylprop-1-enyl)phenyl]-1,1-dioxo-3H-thieno[2,3-d][1,2]thiazol-2-yl]butanoic acid is CCC(C(=O)O)N1Cc2sc(-c3ccc(C=CCC4CCCC4)cc3)cc2S1(=O)=O.
What is the InChIKey of 2-[5-[4-(3-cyclopentylprop-1-enyl)phenyl]-1,1-dioxo-3H-thieno[2,3-d][1,2]thiazol-2-yl]butanoic acid?
The InChIKey is WJYUJIMEMYMFAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27NO4S2/c1-2-19(23(25)26)24-15-21-22(30(24,27)28)14-20(29-21)18-12-10-17(11-13-18)9-5-8-16-6-3-4-7-16/h5,9-14,16,19H,2-4,6-8,15H2,1H3,(H,25,26).
What are the key properties of 2-[5-[4-(3-cyclopentylprop-1-enyl)phenyl]-1,1-dioxo-3H-thieno[2,3-d][1,2]thiazol-2-yl]butanoic acid?
2-[5-[4-(3-cyclopentylprop-1-enyl)phenyl]-1,1-dioxo-3H-thieno[2,3-d][1,2]thiazol-2-yl]butanoic acid has a molecular weight of 445.61 g/mol, XLogP of 5.38, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[4-(3-cyclopentylprop-1-enyl)phenyl]-1,1-dioxo-3H-thieno[2,3-d][1,2]thiazol-2-yl]butanoic acid is sourced from PubChem (CID 76606574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).