4-[5-[(6-ethyl-2-methyl-4-oxoquinolin-3-ylidene)methyl]-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]butanoic acid

C20H20N2O4S2 — CID 136647673

IUPAC4-[5-[(6-ethyl-2-methyl-4-oxoquinolin-3-ylidene)methyl]-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]butanoic acid
SMILESCCc1ccc2c(c1)C(=O)C(=Cc1sc(=S)n(CCCC(=O)O)c1O)C(C)=N2
InChIInChI=1S/C20H20N2O4S2/c1-3-12-6-7-15-14(9-12)18(25)13(11(2)21-15)10-16-19(26)22(20(27)28-16)8-4-5-17(23)24/h6-7,9-10,26H,3-5,8H2,1-2H3,(H,23,24)
InChIKeyOPBPSTONRGMERM-UHFFFAOYSA-N
MW416.52 g/mol
LogP4.78
Rot. Bonds6

About 4-[5-[(6-ethyl-2-methyl-4-oxoquinolin-3-ylidene)methyl]-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]butanoic acid

4-[5-[(6-ethyl-2-methyl-4-oxoquinolin-3-ylidene)methyl]-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]butanoic acid (PubChem CID 136647673) has the molecular formula C20H20N2O4S2 and a molecular weight of 416.52 g/mol. Its IUPAC name is 4-[5-[(6-ethyl-2-methyl-4-oxoquinolin-3-ylidene)methyl]-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]butanoic acid.

Molecular Properties

Compound Name4-[5-[(6-ethyl-2-methyl-4-oxoquinolin-3-ylidene)methyl]-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]butanoic acid
PubChem CID136647673
Molecular FormulaC20H20N2O4S2
Molecular Weight416.52 g/mol
Exact Mass416.09
IUPAC Name4-[5-[(6-ethyl-2-methyl-4-oxoquinolin-3-ylidene)methyl]-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]butanoic acid
SMILESCCc1ccc2c(c1)C(=O)C(=Cc1sc(=S)n(CCCC(=O)O)c1O)C(C)=N2
InChIInChI=1S/C20H20N2O4S2/c1-3-12-6-7-15-14(9-12)18(25)13(11(2)21-15)10-16-19(26)22(20(27)28-16)8-4-5-17(23)24/h6-7,9-10,26H,3-5,8H2,1-2H3,(H,23,24)
InChIKeyOPBPSTONRGMERM-UHFFFAOYSA-N
XLogP4.78
TPSA91.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.52
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-[4-hydroxy-2-sulfanylidene-5-[(2,6,7-trimethyl-4-oxoquinolin-3-ylidene)methyl]-1,3-thiazol-3-yl]butanoic acid
CID 136652444
3-[4-hydroxy-5-[(Z)-(2-methylindol-3-ylidene)methyl]-2-sulfanylidene-1,3-thiazol-3-yl]propanoic acid
CID 135648335
4-[4-hydroxy-5-[(2-methoxycarbonylindol-3-ylidene)methyl]-2-sulfanylidene-1,3-thiazol-3-yl]butanoic acid
CID 135925046
6-[4-hydroxy-5-[(2-methoxycarbonylindol-3-ylidene)methyl]-2-sulfanylidene-1,3-thiazol-3-yl]hexanoic acid
CID 135904148
2-[4-hydroxy-5-[(E)-(2-methylindol-3-ylidene)methyl]-2-sulfanylidene-1,3-thiazol-3-yl]acetic acid
CID 135459114
4-[4-hydroxy-5-[(5-methoxyindol-3-ylidene)methyl]-2-sulfanylidene-1,3-thiazol-3-yl]butanoic acid
CID 4898250
10-[4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]decanoic acid
CID 135948375
6-[4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]hexanoic acid
CID 135460372
4-(4-hydroxy-5-pent-1-enyl-2-sulfanylidene-1,3-thiazol-3-yl)butanoic acid
CID 90876845
4-[4-hydroxy-5-(2-phenylethenyl)-2-sulfanylidene-1,3-thiazol-3-yl]butanoic acid
CID 91362151
4-[4-hydroxy-5-(3-phenylbut-1-enyl)-2-sulfanylidene-1,3-thiazol-3-yl]butanoic acid
CID 90832542
6-[4-[4-hydroxy-5-[(E)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]butanoylamino]hexanoic acid
CID 135757133

Frequently Asked Questions

What is the IUPAC name of 4-[5-[(6-ethyl-2-methyl-4-oxoquinolin-3-ylidene)methyl]-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]butanoic acid?
The IUPAC name of 4-[5-[(6-ethyl-2-methyl-4-oxoquinolin-3-ylidene)methyl]-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]butanoic acid (CID 136647673) is 4-[5-[(6-ethyl-2-methyl-4-oxoquinolin-3-ylidene)methyl]-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]butanoic acid.
What is the SMILES notation for 4-[5-[(6-ethyl-2-methyl-4-oxoquinolin-3-ylidene)methyl]-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]butanoic acid?
The canonical SMILES for 4-[5-[(6-ethyl-2-methyl-4-oxoquinolin-3-ylidene)methyl]-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]butanoic acid is CCc1ccc2c(c1)C(=O)C(=Cc1sc(=S)n(CCCC(=O)O)c1O)C(C)=N2.
What is the InChIKey of 4-[5-[(6-ethyl-2-methyl-4-oxoquinolin-3-ylidene)methyl]-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]butanoic acid?
The InChIKey is OPBPSTONRGMERM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O4S2/c1-3-12-6-7-15-14(9-12)18(25)13(11(2)21-15)10-16-19(26)22(20(27)28-16)8-4-5-17(23)24/h6-7,9-10,26H,3-5,8H2,1-2H3,(H,23,24).
What are the key properties of 4-[5-[(6-ethyl-2-methyl-4-oxoquinolin-3-ylidene)methyl]-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]butanoic acid?
4-[5-[(6-ethyl-2-methyl-4-oxoquinolin-3-ylidene)methyl]-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]butanoic acid has a molecular weight of 416.52 g/mol, XLogP of 4.78, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(6-ethyl-2-methyl-4-oxoquinolin-3-ylidene)methyl]-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]butanoic acid is sourced from PubChem (CID 136647673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).