2-[(5Z)-5-benzylidene-3-(2-methoxyphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile

C20H13N3O2S — CID 86775998

IUPAC2-[(5Z)-5-benzylidene-3-(2-methoxyphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile
SMILESCOc1ccccc1-n1c(=C(C#N)C#N)s/c(=C\c2ccccc2)c1=O
InChIInChI=1S/C20H13N3O2S/c1-25-17-10-6-5-9-16(17)23-19(24)18(11-14-7-3-2-4-8-14)26-20(23)15(12-21)13-22/h2-11H,1H3/b18-11-
InChIKeyDWRQXZSGHHPRGH-WQRHYEAKSA-N
MW359.41 g/mol
LogP1.93
Rot. Bonds3

About 2-[(5Z)-5-benzylidene-3-(2-methoxyphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile

2-[(5Z)-5-benzylidene-3-(2-methoxyphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile (PubChem CID 86775998) has the molecular formula C20H13N3O2S and a molecular weight of 359.41 g/mol. Its IUPAC name is 2-[(5Z)-5-benzylidene-3-(2-methoxyphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[(5Z)-5-benzylidene-3-(2-methoxyphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile
PubChem CID86775998
Molecular FormulaC20H13N3O2S
Molecular Weight359.41 g/mol
Exact Mass359.07
IUPAC Name2-[(5Z)-5-benzylidene-3-(2-methoxyphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile
SMILESCOc1ccccc1-n1c(=C(C#N)C#N)s/c(=C\c2ccccc2)c1=O
InChIInChI=1S/C20H13N3O2S/c1-25-17-10-6-5-9-16(17)23-19(24)18(11-14-7-3-2-4-8-14)26-20(23)15(12-21)13-22/h2-11H,1H3/b18-11-
InChIKeyDWRQXZSGHHPRGH-WQRHYEAKSA-N
XLogP1.93
TPSA78.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.41
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(5Z)-5-benzylidene-3-(2-methoxyphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile?
The IUPAC name of 2-[(5Z)-5-benzylidene-3-(2-methoxyphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile (CID 86775998) is 2-[(5Z)-5-benzylidene-3-(2-methoxyphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile.
What is the SMILES notation for 2-[(5Z)-5-benzylidene-3-(2-methoxyphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile?
The canonical SMILES for 2-[(5Z)-5-benzylidene-3-(2-methoxyphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile is COc1ccccc1-n1c(=C(C#N)C#N)s/c(=C\c2ccccc2)c1=O.
What is the InChIKey of 2-[(5Z)-5-benzylidene-3-(2-methoxyphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile?
The InChIKey is DWRQXZSGHHPRGH-WQRHYEAKSA-N. The full InChI is InChI=1S/C20H13N3O2S/c1-25-17-10-6-5-9-16(17)23-19(24)18(11-14-7-3-2-4-8-14)26-20(23)15(12-21)13-22/h2-11H,1H3/b18-11-.
What are the key properties of 2-[(5Z)-5-benzylidene-3-(2-methoxyphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile?
2-[(5Z)-5-benzylidene-3-(2-methoxyphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile has a molecular weight of 359.41 g/mol, XLogP of 1.93, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5Z)-5-benzylidene-3-(2-methoxyphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile is sourced from PubChem (CID 86775998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).