2-[4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]-4-methylsulfanylbutanoic acid

C17H16N2O3S3 — CID 135500642

IUPAC2-[4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]-4-methylsulfanylbutanoic acid
SMILESCSCCC(C(=O)O)n1c(O)c(/C=C2\C=Nc3ccccc32)sc1=S
InChIInChI=1S/C17H16N2O3S3/c1-24-7-6-13(16(21)22)19-15(20)14(25-17(19)23)8-10-9-18-12-5-3-2-4-11(10)12/h2-5,8-9,13,20H,6-7H2,1H3,(H,21,22)/b10-8+
InChIKeyKPKYWCQMRLNDBE-CSKARUKUSA-N
MW392.53 g/mol
LogP4.62
Rot. Bonds6

About 2-[4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]-4-methylsulfanylbutanoic acid

2-[4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]-4-methylsulfanylbutanoic acid (PubChem CID 135500642) has the molecular formula C17H16N2O3S3 and a molecular weight of 392.53 g/mol. Its IUPAC name is 2-[4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name2-[4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]-4-methylsulfanylbutanoic acid
PubChem CID135500642
Molecular FormulaC17H16N2O3S3
Molecular Weight392.53 g/mol
Exact Mass392.03
IUPAC Name2-[4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]-4-methylsulfanylbutanoic acid
SMILESCSCCC(C(=O)O)n1c(O)c(/C=C2\C=Nc3ccccc32)sc1=S
InChIInChI=1S/C17H16N2O3S3/c1-24-7-6-13(16(21)22)19-15(20)14(25-17(19)23)8-10-9-18-12-5-3-2-4-11(10)12/h2-5,8-9,13,20H,6-7H2,1H3,(H,21,22)/b10-8+
InChIKeyKPKYWCQMRLNDBE-CSKARUKUSA-N
XLogP4.62
TPSA74.82 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.53
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]-4-methylsulfanylbutanoic acid?
The IUPAC name of 2-[4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]-4-methylsulfanylbutanoic acid (CID 135500642) is 2-[4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for 2-[4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]-4-methylsulfanylbutanoic acid?
The canonical SMILES for 2-[4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]-4-methylsulfanylbutanoic acid is CSCCC(C(=O)O)n1c(O)c(/C=C2\C=Nc3ccccc32)sc1=S.
What is the InChIKey of 2-[4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]-4-methylsulfanylbutanoic acid?
The InChIKey is KPKYWCQMRLNDBE-CSKARUKUSA-N. The full InChI is InChI=1S/C17H16N2O3S3/c1-24-7-6-13(16(21)22)19-15(20)14(25-17(19)23)8-10-9-18-12-5-3-2-4-11(10)12/h2-5,8-9,13,20H,6-7H2,1H3,(H,21,22)/b10-8+.
What are the key properties of 2-[4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]-4-methylsulfanylbutanoic acid?
2-[4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]-4-methylsulfanylbutanoic acid has a molecular weight of 392.53 g/mol, XLogP of 4.62, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 135500642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).