6-[4-hydroxy-5-[(2-methoxycarbonylindol-3-ylidene)methyl]-2-sulfanylidene-1,3-thiazol-3-yl]hexanoic acid

C20H20N2O5S2 — CID 135904148

IUPAC6-[4-hydroxy-5-[(2-methoxycarbonylindol-3-ylidene)methyl]-2-sulfanylidene-1,3-thiazol-3-yl]hexanoic acid
SMILESCOC(=O)C1=Nc2ccccc2C1=Cc1sc(=S)n(CCCCCC(=O)O)c1O
InChIInChI=1S/C20H20N2O5S2/c1-27-19(26)17-13(12-7-4-5-8-14(12)21-17)11-15-18(25)22(20(28)29-15)10-6-2-3-9-16(23)24/h4-5,7-8,11,25H,2-3,6,9-10H2,1H3,(H,23,24)
InChIKeyIAJBZORNJJXYEL-UHFFFAOYSA-N
MW432.52 g/mol
LogP4.43
Rot. Bonds8

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

6-[4-hydroxy-5-[(2-methoxycarbonylindol-3-ylidene)methyl]-2-sulfanylidene-1,3-thiazol-3-yl]hexanoic acid (PubChem CID 135904148) has the molecular formula C20H20N2O5S2 and a molecular weight of 432.52 g/mol. Its IUPAC name is 6-[4-hydroxy-5-[(2-methoxycarbonylindol-3-ylidene)methyl]-2-sulfanylidene-1,3-thiazol-3-yl]hexanoic acid.

Molecular Properties

Compound Name6-[4-hydroxy-5-[(2-methoxycarbonylindol-3-ylidene)methyl]-2-sulfanylidene-1,3-thiazol-3-yl]hexanoic acid
PubChem CID135904148
Molecular FormulaC20H20N2O5S2
Molecular Weight432.52 g/mol
Exact Mass432.08
IUPAC Name6-[4-hydroxy-5-[(2-methoxycarbonylindol-3-ylidene)methyl]-2-sulfanylidene-1,3-thiazol-3-yl]hexanoic acid
SMILESCOC(=O)C1=Nc2ccccc2C1=Cc1sc(=S)n(CCCCCC(=O)O)c1O
InChIInChI=1S/C20H20N2O5S2/c1-27-19(26)17-13(12-7-4-5-8-14(12)21-17)11-15-18(25)22(20(28)29-15)10-6-2-3-9-16(23)24/h4-5,7-8,11,25H,2-3,6,9-10H2,1H3,(H,23,24)
InChIKeyIAJBZORNJJXYEL-UHFFFAOYSA-N
XLogP4.43
TPSA101.12 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.52
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 6-[4-hydroxy-5-[(2-methoxycarbonylindol-3-ylidene)methyl]-2-sulfanylidene-1,3-thiazol-3-yl]hexanoic acid with MolForge

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Related Compounds

4-[4-hydroxy-5-[(2-methoxycarbonylindol-3-ylidene)methyl]-2-sulfanylidene-1,3-thiazol-3-yl]butanoic acid
CID 135925046
3-[4-hydroxy-5-[(Z)-(2-methylindol-3-ylidene)methyl]-2-sulfanylidene-1,3-thiazol-3-yl]propanoic acid
CID 135648335
6-[4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]hexanoic acid
CID 135460372
10-[4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]decanoic acid
CID 135948375
4-[4-hydroxy-5-[(E)-(2-methoxycarbonylindol-3-ylidene)methyl]-2-sulfanylidene-1,3-thiazol-3-yl]benzoic acid
CID 135653298
methyl (3E)-3-[(3-benzyl-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl)methylidene]-5-fluoroindole-2-carboxylate
CID 135653018
2-[4-hydroxy-5-[(E)-(2-methylindol-3-ylidene)methyl]-2-sulfanylidene-1,3-thiazol-3-yl]acetic acid
CID 135459114
4-[6-[4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]hexanoylamino]butanoic acid
CID 135718251
4-[6-[4-hydroxy-5-[(E)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]hexanoylamino]butanoic acid
CID 135757156
6-[4-[4-hydroxy-5-[(E)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]butanoylamino]hexanoic acid
CID 135757133
4-[5-[(6-ethyl-2-methyl-4-oxoquinolin-3-ylidene)methyl]-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]butanoic acid
CID 136647673
4-[4-hydroxy-2-sulfanylidene-5-[(2,6,7-trimethyl-4-oxoquinolin-3-ylidene)methyl]-1,3-thiazol-3-yl]butanoic acid
CID 136652444

Frequently Asked Questions

What is the IUPAC name of 6-[4-hydroxy-5-[(2-methoxycarbonylindol-3-ylidene)methyl]-2-sulfanylidene-1,3-thiazol-3-yl]hexanoic acid?
The IUPAC name of 6-[4-hydroxy-5-[(2-methoxycarbonylindol-3-ylidene)methyl]-2-sulfanylidene-1,3-thiazol-3-yl]hexanoic acid (CID 135904148) is 6-[4-hydroxy-5-[(2-methoxycarbonylindol-3-ylidene)methyl]-2-sulfanylidene-1,3-thiazol-3-yl]hexanoic acid.
What is the SMILES notation for 6-[4-hydroxy-5-[(2-methoxycarbonylindol-3-ylidene)methyl]-2-sulfanylidene-1,3-thiazol-3-yl]hexanoic acid?
The canonical SMILES for 6-[4-hydroxy-5-[(2-methoxycarbonylindol-3-ylidene)methyl]-2-sulfanylidene-1,3-thiazol-3-yl]hexanoic acid is COC(=O)C1=Nc2ccccc2C1=Cc1sc(=S)n(CCCCCC(=O)O)c1O.
What is the InChIKey of 6-[4-hydroxy-5-[(2-methoxycarbonylindol-3-ylidene)methyl]-2-sulfanylidene-1,3-thiazol-3-yl]hexanoic acid?
The InChIKey is IAJBZORNJJXYEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O5S2/c1-27-19(26)17-13(12-7-4-5-8-14(12)21-17)11-15-18(25)22(20(28)29-15)10-6-2-3-9-16(23)24/h4-5,7-8,11,25H,2-3,6,9-10H2,1H3,(H,23,24).
What are the key properties of 6-[4-hydroxy-5-[(2-methoxycarbonylindol-3-ylidene)methyl]-2-sulfanylidene-1,3-thiazol-3-yl]hexanoic acid?
6-[4-hydroxy-5-[(2-methoxycarbonylindol-3-ylidene)methyl]-2-sulfanylidene-1,3-thiazol-3-yl]hexanoic acid has a molecular weight of 432.52 g/mol, XLogP of 4.43, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-hydroxy-5-[(2-methoxycarbonylindol-3-ylidene)methyl]-2-sulfanylidene-1,3-thiazol-3-yl]hexanoic acid is sourced from PubChem (CID 135904148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).