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

C21H16FN3O2S2 — CID 135718260

IUPACN-(4-fluorophenyl)-2-[4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]propanamide
SMILESCC(C(=O)Nc1ccc(F)cc1)n1c(O)c(/C=C2\C=Nc3ccccc32)sc1=S
InChIInChI=1S/C21H16FN3O2S2/c1-12(19(26)24-15-8-6-14(22)7-9-15)25-20(27)18(29-21(25)28)10-13-11-23-17-5-3-2-4-16(13)17/h2-12,27H,1H3,(H,24,26)/b13-10+
InChIKeyAZEZKULAUOCURK-JLHYYAGUSA-N
MW425.51 g/mol
LogP5.58
Rot. Bonds4

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

N-(4-fluorophenyl)-2-[4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]propanamide (PubChem CID 135718260) has the molecular formula C21H16FN3O2S2 and a molecular weight of 425.51 g/mol. Its IUPAC name is N-(4-fluorophenyl)-2-[4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]propanamide.

Molecular Properties

Compound NameN-(4-fluorophenyl)-2-[4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]propanamide
PubChem CID135718260
Molecular FormulaC21H16FN3O2S2
Molecular Weight425.51 g/mol
Exact Mass425.07
IUPAC NameN-(4-fluorophenyl)-2-[4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]propanamide
SMILESCC(C(=O)Nc1ccc(F)cc1)n1c(O)c(/C=C2\C=Nc3ccccc32)sc1=S
InChIInChI=1S/C21H16FN3O2S2/c1-12(19(26)24-15-8-6-14(22)7-9-15)25-20(27)18(29-21(25)28)10-13-11-23-17-5-3-2-4-16(13)17/h2-12,27H,1H3,(H,24,26)/b13-10+
InChIKeyAZEZKULAUOCURK-JLHYYAGUSA-N
XLogP5.58
TPSA66.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.51
LogP ≤ 55.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(4-fluorophenyl)-2-[4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]propanamide?
The IUPAC name of N-(4-fluorophenyl)-2-[4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]propanamide (CID 135718260) is N-(4-fluorophenyl)-2-[4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]propanamide.
What is the SMILES notation for N-(4-fluorophenyl)-2-[4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]propanamide?
The canonical SMILES for N-(4-fluorophenyl)-2-[4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]propanamide is CC(C(=O)Nc1ccc(F)cc1)n1c(O)c(/C=C2\C=Nc3ccccc32)sc1=S.
What is the InChIKey of N-(4-fluorophenyl)-2-[4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]propanamide?
The InChIKey is AZEZKULAUOCURK-JLHYYAGUSA-N. The full InChI is InChI=1S/C21H16FN3O2S2/c1-12(19(26)24-15-8-6-14(22)7-9-15)25-20(27)18(29-21(25)28)10-13-11-23-17-5-3-2-4-16(13)17/h2-12,27H,1H3,(H,24,26)/b13-10+.
What are the key properties of N-(4-fluorophenyl)-2-[4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]propanamide?
N-(4-fluorophenyl)-2-[4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]propanamide has a molecular weight of 425.51 g/mol, XLogP of 5.58, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluorophenyl)-2-[4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]propanamide is sourced from PubChem (CID 135718260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).