6-[(E)-2-[2-[(2-hydroxyphenyl)sulfanylmethyl]phenyl]ethenyl]-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carbonitrile

C20H15N3O2S2 — CID 134433649

IUPAC6-[(E)-2-[2-[(2-hydroxyphenyl)sulfanylmethyl]phenyl]ethenyl]-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carbonitrile
SMILESN#Cc1c(/C=C/c2ccccc2CSc2ccccc2O)[nH]c(=S)[nH]c1=O
InChIInChI=1S/C20H15N3O2S2/c21-11-15-16(22-20(26)23-19(15)25)10-9-13-5-1-2-6-14(13)12-27-18-8-4-3-7-17(18)24/h1-10,24H,12H2,(H2,22,23,25,26)/b10-9+
InChIKeyCKITZDFAVIGNAU-MDZDMXLPSA-N
MW393.49 g/mol
LogP4.47
Rot. Bonds5

About 6-[(E)-2-[2-[(2-hydroxyphenyl)sulfanylmethyl]phenyl]ethenyl]-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carbonitrile

6-[(E)-2-[2-[(2-hydroxyphenyl)sulfanylmethyl]phenyl]ethenyl]-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carbonitrile (PubChem CID 134433649) has the molecular formula C20H15N3O2S2 and a molecular weight of 393.49 g/mol. Its IUPAC name is 6-[(E)-2-[2-[(2-hydroxyphenyl)sulfanylmethyl]phenyl]ethenyl]-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name6-[(E)-2-[2-[(2-hydroxyphenyl)sulfanylmethyl]phenyl]ethenyl]-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carbonitrile
PubChem CID134433649
Molecular FormulaC20H15N3O2S2
Molecular Weight393.49 g/mol
Exact Mass393.06
IUPAC Name6-[(E)-2-[2-[(2-hydroxyphenyl)sulfanylmethyl]phenyl]ethenyl]-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carbonitrile
SMILESN#Cc1c(/C=C/c2ccccc2CSc2ccccc2O)[nH]c(=S)[nH]c1=O
InChIInChI=1S/C20H15N3O2S2/c21-11-15-16(22-20(26)23-19(15)25)10-9-13-5-1-2-6-14(13)12-27-18-8-4-3-7-17(18)24/h1-10,24H,12H2,(H2,22,23,25,26)/b10-9+
InChIKeyCKITZDFAVIGNAU-MDZDMXLPSA-N
XLogP4.47
TPSA92.67 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.49
LogP ≤ 54.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 6-[(E)-2-[2-[(2-hydroxyphenyl)sulfanylmethyl]phenyl]ethenyl]-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carbonitrile?
The IUPAC name of 6-[(E)-2-[2-[(2-hydroxyphenyl)sulfanylmethyl]phenyl]ethenyl]-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carbonitrile (CID 134433649) is 6-[(E)-2-[2-[(2-hydroxyphenyl)sulfanylmethyl]phenyl]ethenyl]-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for 6-[(E)-2-[2-[(2-hydroxyphenyl)sulfanylmethyl]phenyl]ethenyl]-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for 6-[(E)-2-[2-[(2-hydroxyphenyl)sulfanylmethyl]phenyl]ethenyl]-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carbonitrile is N#Cc1c(/C=C/c2ccccc2CSc2ccccc2O)[nH]c(=S)[nH]c1=O.
What is the InChIKey of 6-[(E)-2-[2-[(2-hydroxyphenyl)sulfanylmethyl]phenyl]ethenyl]-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carbonitrile?
The InChIKey is CKITZDFAVIGNAU-MDZDMXLPSA-N. The full InChI is InChI=1S/C20H15N3O2S2/c21-11-15-16(22-20(26)23-19(15)25)10-9-13-5-1-2-6-14(13)12-27-18-8-4-3-7-17(18)24/h1-10,24H,12H2,(H2,22,23,25,26)/b10-9+.
What are the key properties of 6-[(E)-2-[2-[(2-hydroxyphenyl)sulfanylmethyl]phenyl]ethenyl]-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carbonitrile?
6-[(E)-2-[2-[(2-hydroxyphenyl)sulfanylmethyl]phenyl]ethenyl]-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carbonitrile has a molecular weight of 393.49 g/mol, XLogP of 4.47, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(E)-2-[2-[(2-hydroxyphenyl)sulfanylmethyl]phenyl]ethenyl]-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 134433649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).