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

C17H17N3O2S2 — CID 137263303

IUPACN-[4-hydroxy-5-[(E)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]-3-methylbutanamide
SMILESCC(C)CC(=O)Nn1c(O)c(/C=C2/C=Nc3ccccc32)sc1=S
InChIInChI=1S/C17H17N3O2S2/c1-10(2)7-15(21)19-20-16(22)14(24-17(20)23)8-11-9-18-13-6-4-3-5-12(11)13/h3-6,8-10,22H,7H2,1-2H3,(H,19,21)/b11-8-
InChIKeyGSLBZNYNRZIYQL-FLIBITNWSA-N
MW359.48 g/mol
LogP4.36
Rot. Bonds4

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

N-[4-hydroxy-5-[(E)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]-3-methylbutanamide (PubChem CID 137263303) has the molecular formula C17H17N3O2S2 and a molecular weight of 359.48 g/mol. Its IUPAC name is N-[4-hydroxy-5-[(E)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]-3-methylbutanamide.

Molecular Properties

Compound NameN-[4-hydroxy-5-[(E)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]-3-methylbutanamide
PubChem CID137263303
Molecular FormulaC17H17N3O2S2
Molecular Weight359.48 g/mol
Exact Mass359.08
IUPAC NameN-[4-hydroxy-5-[(E)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]-3-methylbutanamide
SMILESCC(C)CC(=O)Nn1c(O)c(/C=C2/C=Nc3ccccc32)sc1=S
InChIInChI=1S/C17H17N3O2S2/c1-10(2)7-15(21)19-20-16(22)14(24-17(20)23)8-11-9-18-13-6-4-3-5-12(11)13/h3-6,8-10,22H,7H2,1-2H3,(H,19,21)/b11-8-
InChIKeyGSLBZNYNRZIYQL-FLIBITNWSA-N
XLogP4.36
TPSA66.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.48
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]pentanamide
CID 135450543
N-[4-hydroxy-5-[(E)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]cyclohexanecarboxamide
CID 137263304
N-[4-hydroxy-5-(indol-3-ylidenemethyl)-2-sulfanylidene-1,3-thiazol-3-yl]-4-methylbenzenesulfonamide
CID 2013825
3-anilino-4-hydroxy-5-[(E)-indol-3-ylidenemethyl]-1,3-thiazole-2-thione
CID 137258007
(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]propanoic acid
CID 2873277
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
N-[4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]-3-nitrobenzamide
CID 135421016
(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

Frequently Asked Questions

What is the IUPAC name of N-[4-hydroxy-5-[(E)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]-3-methylbutanamide?
The IUPAC name of N-[4-hydroxy-5-[(E)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]-3-methylbutanamide (CID 137263303) is N-[4-hydroxy-5-[(E)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]-3-methylbutanamide.
What is the SMILES notation for N-[4-hydroxy-5-[(E)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]-3-methylbutanamide?
The canonical SMILES for N-[4-hydroxy-5-[(E)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]-3-methylbutanamide is CC(C)CC(=O)Nn1c(O)c(/C=C2/C=Nc3ccccc32)sc1=S.
What is the InChIKey of N-[4-hydroxy-5-[(E)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]-3-methylbutanamide?
The InChIKey is GSLBZNYNRZIYQL-FLIBITNWSA-N. The full InChI is InChI=1S/C17H17N3O2S2/c1-10(2)7-15(21)19-20-16(22)14(24-17(20)23)8-11-9-18-13-6-4-3-5-12(11)13/h3-6,8-10,22H,7H2,1-2H3,(H,19,21)/b11-8-.
What are the key properties of N-[4-hydroxy-5-[(E)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]-3-methylbutanamide?
N-[4-hydroxy-5-[(E)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]-3-methylbutanamide has a molecular weight of 359.48 g/mol, XLogP of 4.36, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-hydroxy-5-[(E)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]-3-methylbutanamide is sourced from PubChem (CID 137263303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).