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

C16H13N2O3S2- — CID 135830604

IUPAC(2S)-2-[4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]butanoate
SMILESCC[C@@H](C(=O)[O-])n1c(O)c(/C=C2\C=Nc3ccccc32)sc1=S
InChIInChI=1S/C16H14N2O3S2/c1-2-12(15(20)21)18-14(19)13(23-16(18)22)7-9-8-17-11-6-4-3-5-10(9)11/h3-8,12,19H,2H2,1H3,(H,20,21)/p-1/b9-7+/t12-/m0/s1
InChIKeyGDTVCAJGYSLJPH-CRALRDPISA-M
MW345.43 g/mol
LogP2.94
Rot. Bonds4

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

(2S)-2-[4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]butanoate (PubChem CID 135830604) has the molecular formula C16H13N2O3S2- and a molecular weight of 345.43 g/mol. Its IUPAC name is (2S)-2-[4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]butanoate.

Molecular Properties

Compound Name(2S)-2-[4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]butanoate
PubChem CID135830604
Molecular FormulaC16H13N2O3S2-
Molecular Weight345.43 g/mol
Exact Mass345.04
IUPAC Name(2S)-2-[4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]butanoate
SMILESCC[C@@H](C(=O)[O-])n1c(O)c(/C=C2\C=Nc3ccccc32)sc1=S
InChIInChI=1S/C16H14N2O3S2/c1-2-12(15(20)21)18-14(19)13(23-16(18)22)7-9-8-17-11-6-4-3-5-10(9)11/h3-8,12,19H,2H2,1H3,(H,20,21)/p-1/b9-7+/t12-/m0/s1
InChIKeyGDTVCAJGYSLJPH-CRALRDPISA-M
XLogP2.94
TPSA77.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.43
LogP ≤ 52.94
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

2-[4-hydroxy-5-(indol-3-ylidenemethyl)-2-sulfanylidene-1,3-thiazol-3-yl]-4-methylpentanoate
CID 5157201
(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]pentanoic acid
CID 135602442
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]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-[4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]-2-phenylacetate
CID 135679444
(2R)-2-[4-hydroxy-5-(indol-3-ylidenemethyl)-2-sulfanylidene-1,3-thiazol-3-yl]butanedioic acid
CID 136859044
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]propanoic acid
CID 2873277
(2S)-2-[4-hydroxy-5-(indol-3-ylidenemethyl)-2-sulfanylidene-1,3-thiazol-3-yl]propanoic acid
CID 1202409

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]butanoate?
The IUPAC name of (2S)-2-[4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]butanoate (CID 135830604) is (2S)-2-[4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]butanoate.
What is the SMILES notation for (2S)-2-[4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]butanoate?
The canonical SMILES for (2S)-2-[4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]butanoate is CC[C@@H](C(=O)[O-])n1c(O)c(/C=C2\C=Nc3ccccc32)sc1=S.
What is the InChIKey of (2S)-2-[4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]butanoate?
The InChIKey is GDTVCAJGYSLJPH-CRALRDPISA-M. The full InChI is InChI=1S/C16H14N2O3S2/c1-2-12(15(20)21)18-14(19)13(23-16(18)22)7-9-8-17-11-6-4-3-5-10(9)11/h3-8,12,19H,2H2,1H3,(H,20,21)/p-1/b9-7+/t12-/m0/s1.
What are the key properties of (2S)-2-[4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]butanoate?
(2S)-2-[4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]butanoate has a molecular weight of 345.43 g/mol, XLogP of 2.94, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]butanoate is sourced from PubChem (CID 135830604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).