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

C20H13N2O3S2- — CID 135679444

IUPAC2-[4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]-2-phenylacetate
SMILESO=C([O-])C(c1ccccc1)n1c(O)c(/C=C2\C=Nc3ccccc32)sc1=S
InChIInChI=1S/C20H14N2O3S2/c23-18-16(10-13-11-21-15-9-5-4-8-14(13)15)27-20(26)22(18)17(19(24)25)12-6-2-1-3-7-12/h1-11,17,23H,(H,24,25)/p-1/b13-10+
InChIKeyRKYMEKTWISESKU-JLHYYAGUSA-M
MW393.47 g/mol
LogP3.58
Rot. Bonds4

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

2-[4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]-2-phenylacetate (PubChem CID 135679444) has the molecular formula C20H13N2O3S2- and a molecular weight of 393.47 g/mol. Its IUPAC name is 2-[4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]-2-phenylacetate.

Molecular Properties

Compound Name2-[4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]-2-phenylacetate
PubChem CID135679444
Molecular FormulaC20H13N2O3S2-
Molecular Weight393.47 g/mol
Exact Mass393.04
IUPAC Name2-[4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]-2-phenylacetate
SMILESO=C([O-])C(c1ccccc1)n1c(O)c(/C=C2\C=Nc3ccccc32)sc1=S
InChIInChI=1S/C20H14N2O3S2/c23-18-16(10-13-11-21-15-9-5-4-8-14(13)15)27-20(26)22(18)17(19(24)25)12-6-2-1-3-7-12/h1-11,17,23H,(H,24,25)/p-1/b13-10+
InChIKeyRKYMEKTWISESKU-JLHYYAGUSA-M
XLogP3.58
TPSA77.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.47
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]-2-phenylacetate with MolForge

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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-[(Z)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]-3-methylbutanoate
CID 135607770
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]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-(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]butanedioic acid
CID 3852208
(2R)-2-[4-hydroxy-5-(indol-3-ylidenemethyl)-2-sulfanylidene-1,3-thiazol-3-yl]butanedioic acid
CID 136859044
(2S)-2-[4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]butanedioic acid
CID 135562606
2-[4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]pentanoic acid
CID 135602442
2-[4-hydroxy-5-(indol-3-ylidenemethyl)-2-sulfanylidene-1,3-thiazol-3-yl]hexanoic acid
CID 4992086

Frequently Asked Questions

What is the IUPAC name of 2-[4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]-2-phenylacetate?
The IUPAC name of 2-[4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]-2-phenylacetate (CID 135679444) is 2-[4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]-2-phenylacetate.
What is the SMILES notation for 2-[4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]-2-phenylacetate?
The canonical SMILES for 2-[4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]-2-phenylacetate is O=C([O-])C(c1ccccc1)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]-2-phenylacetate?
The InChIKey is RKYMEKTWISESKU-JLHYYAGUSA-M. The full InChI is InChI=1S/C20H14N2O3S2/c23-18-16(10-13-11-21-15-9-5-4-8-14(13)15)27-20(26)22(18)17(19(24)25)12-6-2-1-3-7-12/h1-11,17,23H,(H,24,25)/p-1/b13-10+.
What are the key properties of 2-[4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]-2-phenylacetate?
2-[4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]-2-phenylacetate has a molecular weight of 393.47 g/mol, XLogP of 3.58, 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]-2-phenylacetate is sourced from PubChem (CID 135679444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).