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

C18H17N2O3S2- — CID 5157201

IUPAC2-[4-hydroxy-5-(indol-3-ylidenemethyl)-2-sulfanylidene-1,3-thiazol-3-yl]-4-methylpentanoate
SMILESCC(C)CC(C(=O)[O-])n1c(O)c(C=C2C=Nc3ccccc32)sc1=S
InChIInChI=1S/C18H18N2O3S2/c1-10(2)7-14(17(22)23)20-16(21)15(25-18(20)24)8-11-9-19-13-6-4-3-5-12(11)13/h3-6,8-10,14,21H,7H2,1-2H3,(H,22,23)/p-1
InChIKeyAELXUMYXXQTONG-UHFFFAOYSA-M
MW373.48 g/mol
LogP3.58
Rot. Bonds5

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

2-[4-hydroxy-5-(indol-3-ylidenemethyl)-2-sulfanylidene-1,3-thiazol-3-yl]-4-methylpentanoate (PubChem CID 5157201) has the molecular formula C18H17N2O3S2- and a molecular weight of 373.48 g/mol. Its IUPAC name is 2-[4-hydroxy-5-(indol-3-ylidenemethyl)-2-sulfanylidene-1,3-thiazol-3-yl]-4-methylpentanoate.

Molecular Properties

Compound Name2-[4-hydroxy-5-(indol-3-ylidenemethyl)-2-sulfanylidene-1,3-thiazol-3-yl]-4-methylpentanoate
PubChem CID5157201
Molecular FormulaC18H17N2O3S2-
Molecular Weight373.48 g/mol
Exact Mass373.07
IUPAC Name2-[4-hydroxy-5-(indol-3-ylidenemethyl)-2-sulfanylidene-1,3-thiazol-3-yl]-4-methylpentanoate
SMILESCC(C)CC(C(=O)[O-])n1c(O)c(C=C2C=Nc3ccccc32)sc1=S
InChIInChI=1S/C18H18N2O3S2/c1-10(2)7-14(17(22)23)20-16(21)15(25-18(20)24)8-11-9-19-13-6-4-3-5-12(11)13/h3-6,8-10,14,21H,7H2,1-2H3,(H,22,23)/p-1
InChIKeyAELXUMYXXQTONG-UHFFFAOYSA-M
XLogP3.58
TPSA77.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.48
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]butanoate
CID 135830604
(2R)-2-[4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]propanoate
CID 135577590
2-[4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]-3-methylbutanoate
CID 135607770
2-[4-hydroxy-5-(indol-3-ylidenemethyl)-2-sulfanylidene-1,3-thiazol-3-yl]propanoic acid
CID 2873277
(2S)-2-[4-hydroxy-5-(indol-3-ylidenemethyl)-2-sulfanylidene-1,3-thiazol-3-yl]propanoic acid
CID 1202409
2-[4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]pentanoic acid
CID 135602442
2-[4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]-2-phenylacetate
CID 135679444
2-[4-hydroxy-5-(indol-3-ylidenemethyl)-2-sulfanylidene-1,3-thiazol-3-yl]butanedioic acid
CID 3852208
(2S)-2-[4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]butanedioic acid
CID 135562606
2-[4-hydroxy-5-(indol-3-ylidenemethyl)-2-sulfanylidene-1,3-thiazol-3-yl]hexanoic acid
CID 4992086
(2R)-2-[4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]hexanoic acid
CID 135830664
4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-3-[(1R)-1-phenylethyl]-1,3-thiazole-2-thione
CID 135783846

Frequently Asked Questions

What is the IUPAC name of 2-[4-hydroxy-5-(indol-3-ylidenemethyl)-2-sulfanylidene-1,3-thiazol-3-yl]-4-methylpentanoate?
The IUPAC name of 2-[4-hydroxy-5-(indol-3-ylidenemethyl)-2-sulfanylidene-1,3-thiazol-3-yl]-4-methylpentanoate (CID 5157201) is 2-[4-hydroxy-5-(indol-3-ylidenemethyl)-2-sulfanylidene-1,3-thiazol-3-yl]-4-methylpentanoate.
What is the SMILES notation for 2-[4-hydroxy-5-(indol-3-ylidenemethyl)-2-sulfanylidene-1,3-thiazol-3-yl]-4-methylpentanoate?
The canonical SMILES for 2-[4-hydroxy-5-(indol-3-ylidenemethyl)-2-sulfanylidene-1,3-thiazol-3-yl]-4-methylpentanoate is CC(C)CC(C(=O)[O-])n1c(O)c(C=C2C=Nc3ccccc32)sc1=S.
What is the InChIKey of 2-[4-hydroxy-5-(indol-3-ylidenemethyl)-2-sulfanylidene-1,3-thiazol-3-yl]-4-methylpentanoate?
The InChIKey is AELXUMYXXQTONG-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H18N2O3S2/c1-10(2)7-14(17(22)23)20-16(21)15(25-18(20)24)8-11-9-19-13-6-4-3-5-12(11)13/h3-6,8-10,14,21H,7H2,1-2H3,(H,22,23)/p-1.
What are the key properties of 2-[4-hydroxy-5-(indol-3-ylidenemethyl)-2-sulfanylidene-1,3-thiazol-3-yl]-4-methylpentanoate?
2-[4-hydroxy-5-(indol-3-ylidenemethyl)-2-sulfanylidene-1,3-thiazol-3-yl]-4-methylpentanoate has a molecular weight of 373.48 g/mol, XLogP of 3.58, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-hydroxy-5-(indol-3-ylidenemethyl)-2-sulfanylidene-1,3-thiazol-3-yl]-4-methylpentanoate is sourced from PubChem (CID 5157201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).