4-[4-hydroxy-2-sulfanylidene-5-[(2,6,7-trimethyl-4-oxoquinolin-3-ylidene)methyl]-1,3-thiazol-3-yl]butanoic acid

C20H20N2O4S2 — CID 136652444

IUPAC4-[4-hydroxy-2-sulfanylidene-5-[(2,6,7-trimethyl-4-oxoquinolin-3-ylidene)methyl]-1,3-thiazol-3-yl]butanoic acid
SMILESCC1=Nc2cc(C)c(C)cc2C(=O)C1=Cc1sc(=S)n(CCCC(=O)O)c1O
InChIInChI=1S/C20H20N2O4S2/c1-10-7-14-15(8-11(10)2)21-12(3)13(18(14)25)9-16-19(26)22(20(27)28-16)6-4-5-17(23)24/h7-9,26H,4-6H2,1-3H3,(H,23,24)
InChIKeyPCEAHBMMSMGUAN-UHFFFAOYSA-N
MW416.52 g/mol
LogP4.84
Rot. Bonds5

About 4-[4-hydroxy-2-sulfanylidene-5-[(2,6,7-trimethyl-4-oxoquinolin-3-ylidene)methyl]-1,3-thiazol-3-yl]butanoic acid

4-[4-hydroxy-2-sulfanylidene-5-[(2,6,7-trimethyl-4-oxoquinolin-3-ylidene)methyl]-1,3-thiazol-3-yl]butanoic acid (PubChem CID 136652444) has the molecular formula C20H20N2O4S2 and a molecular weight of 416.52 g/mol. Its IUPAC name is 4-[4-hydroxy-2-sulfanylidene-5-[(2,6,7-trimethyl-4-oxoquinolin-3-ylidene)methyl]-1,3-thiazol-3-yl]butanoic acid.

Molecular Properties

Compound Name4-[4-hydroxy-2-sulfanylidene-5-[(2,6,7-trimethyl-4-oxoquinolin-3-ylidene)methyl]-1,3-thiazol-3-yl]butanoic acid
PubChem CID136652444
Molecular FormulaC20H20N2O4S2
Molecular Weight416.52 g/mol
Exact Mass416.09
IUPAC Name4-[4-hydroxy-2-sulfanylidene-5-[(2,6,7-trimethyl-4-oxoquinolin-3-ylidene)methyl]-1,3-thiazol-3-yl]butanoic acid
SMILESCC1=Nc2cc(C)c(C)cc2C(=O)C1=Cc1sc(=S)n(CCCC(=O)O)c1O
InChIInChI=1S/C20H20N2O4S2/c1-10-7-14-15(8-11(10)2)21-12(3)13(18(14)25)9-16-19(26)22(20(27)28-16)6-4-5-17(23)24/h7-9,26H,4-6H2,1-3H3,(H,23,24)
InChIKeyPCEAHBMMSMGUAN-UHFFFAOYSA-N
XLogP4.84
TPSA91.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.52
LogP ≤ 54.84
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-[5-[(6-ethyl-2-methyl-4-oxoquinolin-3-ylidene)methyl]-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]butanoic acid
CID 136647673
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
2-[4-hydroxy-5-[(E)-(2-methylindol-3-ylidene)methyl]-2-sulfanylidene-1,3-thiazol-3-yl]acetic acid
CID 135459114
6-[4-hydroxy-5-[(2-methoxycarbonylindol-3-ylidene)methyl]-2-sulfanylidene-1,3-thiazol-3-yl]hexanoic acid
CID 135904148
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
5-[(Z)-(2,5-dimethylindol-3-ylidene)methyl]-3-ethyl-4-hydroxy-1,3-thiazole-2-thione
CID 137268672
3-benzyl-4-hydroxy-5-[(E)-(2-methylindol-3-ylidene)methyl]-1,3-thiazole-2-thione
CID 135489918
4-(4-hydroxy-5-propa-1,2-dienyl-2-sulfanylidene-1,3-thiazol-3-yl)butanoic acid
CID 91249902
4-[4-hydroxy-5-(2-phenylethenyl)-2-sulfanylidene-1,3-thiazol-3-yl]butanoic acid
CID 91362151

Frequently Asked Questions

What is the IUPAC name of 4-[4-hydroxy-2-sulfanylidene-5-[(2,6,7-trimethyl-4-oxoquinolin-3-ylidene)methyl]-1,3-thiazol-3-yl]butanoic acid?
The IUPAC name of 4-[4-hydroxy-2-sulfanylidene-5-[(2,6,7-trimethyl-4-oxoquinolin-3-ylidene)methyl]-1,3-thiazol-3-yl]butanoic acid (CID 136652444) is 4-[4-hydroxy-2-sulfanylidene-5-[(2,6,7-trimethyl-4-oxoquinolin-3-ylidene)methyl]-1,3-thiazol-3-yl]butanoic acid.
What is the SMILES notation for 4-[4-hydroxy-2-sulfanylidene-5-[(2,6,7-trimethyl-4-oxoquinolin-3-ylidene)methyl]-1,3-thiazol-3-yl]butanoic acid?
The canonical SMILES for 4-[4-hydroxy-2-sulfanylidene-5-[(2,6,7-trimethyl-4-oxoquinolin-3-ylidene)methyl]-1,3-thiazol-3-yl]butanoic acid is CC1=Nc2cc(C)c(C)cc2C(=O)C1=Cc1sc(=S)n(CCCC(=O)O)c1O.
What is the InChIKey of 4-[4-hydroxy-2-sulfanylidene-5-[(2,6,7-trimethyl-4-oxoquinolin-3-ylidene)methyl]-1,3-thiazol-3-yl]butanoic acid?
The InChIKey is PCEAHBMMSMGUAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O4S2/c1-10-7-14-15(8-11(10)2)21-12(3)13(18(14)25)9-16-19(26)22(20(27)28-16)6-4-5-17(23)24/h7-9,26H,4-6H2,1-3H3,(H,23,24).
What are the key properties of 4-[4-hydroxy-2-sulfanylidene-5-[(2,6,7-trimethyl-4-oxoquinolin-3-ylidene)methyl]-1,3-thiazol-3-yl]butanoic acid?
4-[4-hydroxy-2-sulfanylidene-5-[(2,6,7-trimethyl-4-oxoquinolin-3-ylidene)methyl]-1,3-thiazol-3-yl]butanoic acid has a molecular weight of 416.52 g/mol, XLogP of 4.84, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-hydroxy-2-sulfanylidene-5-[(2,6,7-trimethyl-4-oxoquinolin-3-ylidene)methyl]-1,3-thiazol-3-yl]butanoic acid is sourced from PubChem (CID 136652444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).