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

C15H11N2O3S2- — CID 135577590

IUPAC(2R)-2-[4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]propanoate
SMILESC[C@H](C(=O)[O-])n1c(O)c(/C=C2\C=Nc3ccccc32)sc1=S
InChIInChI=1S/C15H12N2O3S2/c1-8(14(19)20)17-13(18)12(22-15(17)21)6-9-7-16-11-5-3-2-4-10(9)11/h2-8,18H,1H3,(H,19,20)/p-1/b9-6+/t8-/m1/s1
InChIKeyIPQXXGHQBFWJLV-GTUWVTDSSA-M
MW331.40 g/mol
LogP2.55
Rot. Bonds3

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

(2R)-2-[4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]propanoate (PubChem CID 135577590) has the molecular formula C15H11N2O3S2- and a molecular weight of 331.40 g/mol. Its IUPAC name is (2R)-2-[4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]propanoate.

Molecular Properties

Compound Name(2R)-2-[4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]propanoate
PubChem CID135577590
Molecular FormulaC15H11N2O3S2-
Molecular Weight331.40 g/mol
Exact Mass331.02
IUPAC Name(2R)-2-[4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]propanoate
SMILESC[C@H](C(=O)[O-])n1c(O)c(/C=C2\C=Nc3ccccc32)sc1=S
InChIInChI=1S/C15H12N2O3S2/c1-8(14(19)20)17-13(18)12(22-15(17)21)6-9-7-16-11-5-3-2-4-10(9)11/h2-8,18H,1H3,(H,19,20)/p-1/b9-6+/t8-/m1/s1
InChIKeyIPQXXGHQBFWJLV-GTUWVTDSSA-M
XLogP2.55
TPSA77.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.40
LogP ≤ 52.55
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]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]-3-methylbutanoate
CID 135607770
(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-[(Z)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]-2-phenylacetate
CID 135679444
2-[2-[4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]propanoylamino]propanoic acid
CID 135718273
4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-3-[(1R)-1-phenylethyl]-1,3-thiazole-2-thione
CID 135783846
6-[2-[4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]propanoylamino]hexanoic acid
CID 135718271
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
2-[4-hydroxy-5-(indol-3-ylidenemethyl)-2-sulfanylidene-1,3-thiazol-3-yl]butanedioic acid
CID 3852208

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]propanoate?
The IUPAC name of (2R)-2-[4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]propanoate (CID 135577590) is (2R)-2-[4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]propanoate.
What is the SMILES notation for (2R)-2-[4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]propanoate?
The canonical SMILES for (2R)-2-[4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]propanoate is C[C@H](C(=O)[O-])n1c(O)c(/C=C2\C=Nc3ccccc32)sc1=S.
What is the InChIKey of (2R)-2-[4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]propanoate?
The InChIKey is IPQXXGHQBFWJLV-GTUWVTDSSA-M. The full InChI is InChI=1S/C15H12N2O3S2/c1-8(14(19)20)17-13(18)12(22-15(17)21)6-9-7-16-11-5-3-2-4-10(9)11/h2-8,18H,1H3,(H,19,20)/p-1/b9-6+/t8-/m1/s1.
What are the key properties of (2R)-2-[4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]propanoate?
(2R)-2-[4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]propanoate has a molecular weight of 331.40 g/mol, XLogP of 2.55, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]propanoate is sourced from PubChem (CID 135577590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).