5-[(Z)-(7-ethylindol-3-ylidene)methyl]-6-hydroxy-1,3-dimethyl-2-sulfanylidenepyrimidin-4-one

C17H17N3O2S — CID 135432816

IUPAC5-[(Z)-(7-ethylindol-3-ylidene)methyl]-6-hydroxy-1,3-dimethyl-2-sulfanylidenepyrimidin-4-one
SMILESCCc1cccc2c1N=C/C2=C\c1c(O)n(C)c(=S)n(C)c1=O
InChIInChI=1S/C17H17N3O2S/c1-4-10-6-5-7-12-11(9-18-14(10)12)8-13-15(21)19(2)17(23)20(3)16(13)22/h5-9,21H,4H2,1-3H3/b11-8+
InChIKeyVZTVFNFXEBVZRO-DHZHZOJOSA-N
MW327.41 g/mol
LogP2.98
Rot. Bonds2

About 5-[(Z)-(7-ethylindol-3-ylidene)methyl]-6-hydroxy-1,3-dimethyl-2-sulfanylidenepyrimidin-4-one

5-[(Z)-(7-ethylindol-3-ylidene)methyl]-6-hydroxy-1,3-dimethyl-2-sulfanylidenepyrimidin-4-one (PubChem CID 135432816) has the molecular formula C17H17N3O2S and a molecular weight of 327.41 g/mol. Its IUPAC name is 5-[(Z)-(7-ethylindol-3-ylidene)methyl]-6-hydroxy-1,3-dimethyl-2-sulfanylidenepyrimidin-4-one.

Molecular Properties

Compound Name5-[(Z)-(7-ethylindol-3-ylidene)methyl]-6-hydroxy-1,3-dimethyl-2-sulfanylidenepyrimidin-4-one
PubChem CID135432816
Molecular FormulaC17H17N3O2S
Molecular Weight327.41 g/mol
Exact Mass327.10
IUPAC Name5-[(Z)-(7-ethylindol-3-ylidene)methyl]-6-hydroxy-1,3-dimethyl-2-sulfanylidenepyrimidin-4-one
SMILESCCc1cccc2c1N=C/C2=C\c1c(O)n(C)c(=S)n(C)c1=O
InChIInChI=1S/C17H17N3O2S/c1-4-10-6-5-7-12-11(9-18-14(10)12)8-13-15(21)19(2)17(23)20(3)16(13)22/h5-9,21H,4H2,1-3H3/b11-8+
InChIKeyVZTVFNFXEBVZRO-DHZHZOJOSA-N
XLogP2.98
TPSA59.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.41
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-benzyl-5-[(Z)-(7-ethylindol-3-ylidene)methyl]-4-hydroxy-1,3-thiazole-2-thione
CID 135504626
5-[(Z)-(7-ethylindol-3-ylidene)methyl]-4-hydroxy-3-(2-methylphenyl)-1H-imidazole-2-thione
CID 135954939
5-[(E)-(7-ethylindol-3-ylidene)methyl]-4-hydroxy-3-pyridin-3-yl-1,3-thiazole-2-thione
CID 135991435
4-[5-[(Z)-(7-ethylindol-3-ylidene)methyl]-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]benzoic acid
CID 135841282
3-[(3,4-dichlorophenyl)methyl]-5-[(7-ethylindol-3-ylidene)methyl]-4-hydroxy-1,3-thiazol-2-one
CID 3453645
3-[2-(4-chlorophenyl)-2-oxoethyl]-5-[(7-ethylindol-3-ylidene)methyl]-4-hydroxy-1,3-thiazol-2-one
CID 137124501
5-[(Z)-(7-ethylindol-3-ylidene)methyl]-4-hydroxy-3-[2-(3-methylphenoxy)ethyl]-1,3-thiazol-2-one
CID 135968361
3-(3-chloro-4-fluorophenyl)-5-[(7-ethylindol-3-ylidene)methyl]-4-hydroxy-1,3-thiazole-2-thione
CID 137140788
3-[(2,4-dichlorophenyl)methyl]-5-[(7-ethylindol-3-ylidene)methyl]-4-hydroxy-1,3-thiazol-2-one
CID 137083608
[(2R)-butan-2-yl] 2-[5-[(7-ethylindol-3-ylidene)methyl]-4-hydroxy-2-oxo-1,3-thiazol-3-yl]acetate
CID 137021971
N-[5-[(Z)-(7-ethylindol-3-ylidene)methyl]-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]adamantane-1-carboxamide
CID 137262737
N-(3,4-dimethylphenyl)-2-[5-[(7-ethylindol-3-ylidene)methyl]-4-hydroxy-2-oxo-1,3-thiazol-3-yl]acetamide
CID 137076700

Frequently Asked Questions

What is the IUPAC name of 5-[(Z)-(7-ethylindol-3-ylidene)methyl]-6-hydroxy-1,3-dimethyl-2-sulfanylidenepyrimidin-4-one?
The IUPAC name of 5-[(Z)-(7-ethylindol-3-ylidene)methyl]-6-hydroxy-1,3-dimethyl-2-sulfanylidenepyrimidin-4-one (CID 135432816) is 5-[(Z)-(7-ethylindol-3-ylidene)methyl]-6-hydroxy-1,3-dimethyl-2-sulfanylidenepyrimidin-4-one.
What is the SMILES notation for 5-[(Z)-(7-ethylindol-3-ylidene)methyl]-6-hydroxy-1,3-dimethyl-2-sulfanylidenepyrimidin-4-one?
The canonical SMILES for 5-[(Z)-(7-ethylindol-3-ylidene)methyl]-6-hydroxy-1,3-dimethyl-2-sulfanylidenepyrimidin-4-one is CCc1cccc2c1N=C/C2=C\c1c(O)n(C)c(=S)n(C)c1=O.
What is the InChIKey of 5-[(Z)-(7-ethylindol-3-ylidene)methyl]-6-hydroxy-1,3-dimethyl-2-sulfanylidenepyrimidin-4-one?
The InChIKey is VZTVFNFXEBVZRO-DHZHZOJOSA-N. The full InChI is InChI=1S/C17H17N3O2S/c1-4-10-6-5-7-12-11(9-18-14(10)12)8-13-15(21)19(2)17(23)20(3)16(13)22/h5-9,21H,4H2,1-3H3/b11-8+.
What are the key properties of 5-[(Z)-(7-ethylindol-3-ylidene)methyl]-6-hydroxy-1,3-dimethyl-2-sulfanylidenepyrimidin-4-one?
5-[(Z)-(7-ethylindol-3-ylidene)methyl]-6-hydroxy-1,3-dimethyl-2-sulfanylidenepyrimidin-4-one has a molecular weight of 327.41 g/mol, XLogP of 2.98, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(Z)-(7-ethylindol-3-ylidene)methyl]-6-hydroxy-1,3-dimethyl-2-sulfanylidenepyrimidin-4-one is sourced from PubChem (CID 135432816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).