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

C17H15N2O3S2- — CID 135607770

IUPAC2-[4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]-3-methylbutanoate
SMILESCC(C)C(C(=O)[O-])n1c(O)c(/C=C2\C=Nc3ccccc32)sc1=S
InChIInChI=1S/C17H16N2O3S2/c1-9(2)14(16(21)22)19-15(20)13(24-17(19)23)7-10-8-18-12-6-4-3-5-11(10)12/h3-9,14,20H,1-2H3,(H,21,22)/p-1/b10-7+
InChIKeyCMGHPUZMGORNPM-JXMROGBWSA-M
MW359.45 g/mol
LogP3.19
Rot. Bonds4

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

2-[4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]-3-methylbutanoate (PubChem CID 135607770) has the molecular formula C17H15N2O3S2- and a molecular weight of 359.45 g/mol. Its IUPAC name is 2-[4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]-3-methylbutanoate.

Molecular Properties

Compound Name2-[4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]-3-methylbutanoate
PubChem CID135607770
Molecular FormulaC17H15N2O3S2-
Molecular Weight359.45 g/mol
Exact Mass359.05
IUPAC Name2-[4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]-3-methylbutanoate
SMILESCC(C)C(C(=O)[O-])n1c(O)c(/C=C2\C=Nc3ccccc32)sc1=S
InChIInChI=1S/C17H16N2O3S2/c1-9(2)14(16(21)22)19-15(20)13(24-17(19)23)7-10-8-18-12-6-4-3-5-11(10)12/h3-9,14,20H,1-2H3,(H,21,22)/p-1/b10-7+
InChIKeyCMGHPUZMGORNPM-JXMROGBWSA-M
XLogP3.19
TPSA77.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.45
LogP ≤ 53.19
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

(2R)-2-[4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]propanoate
CID 135577590
(2S)-2-[4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]butanoate
CID 135830604
2-[4-hydroxy-5-(indol-3-ylidenemethyl)-2-sulfanylidene-1,3-thiazol-3-yl]-4-methylpentanoate
CID 5157201
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]-2-phenylacetate
CID 135679444
4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-3-[(1R)-1-phenylethyl]-1,3-thiazole-2-thione
CID 135783846
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
2-[2-[4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]propanoylamino]propanoic acid
CID 135718273
2-[4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]pentanoic acid
CID 135602442
(2R)-2-[4-hydroxy-5-(indol-3-ylidenemethyl)-2-sulfanylidene-1,3-thiazol-3-yl]butanedioic acid
CID 136859044

Frequently Asked Questions

What is the IUPAC name of 2-[4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]-3-methylbutanoate?
The IUPAC name of 2-[4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]-3-methylbutanoate (CID 135607770) is 2-[4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]-3-methylbutanoate.
What is the SMILES notation for 2-[4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]-3-methylbutanoate?
The canonical SMILES for 2-[4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]-3-methylbutanoate is CC(C)C(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]-3-methylbutanoate?
The InChIKey is CMGHPUZMGORNPM-JXMROGBWSA-M. The full InChI is InChI=1S/C17H16N2O3S2/c1-9(2)14(16(21)22)19-15(20)13(24-17(19)23)7-10-8-18-12-6-4-3-5-11(10)12/h3-9,14,20H,1-2H3,(H,21,22)/p-1/b10-7+.
What are the key properties of 2-[4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]-3-methylbutanoate?
2-[4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]-3-methylbutanoate has a molecular weight of 359.45 g/mol, XLogP of 3.19, 4 rotatable bonds, 1 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]-3-methylbutanoate is sourced from PubChem (CID 135607770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).