4-(ethylamino)-3-[[5-methylidene-4-oxo-3-(pyridin-3-ylmethyl)-1,3-thiazolidin-2-ylidene]amino]benzonitrile

C19H17N5OS — CID 20626645

IUPAC4-(ethylamino)-3-[[5-methylidene-4-oxo-3-(pyridin-3-ylmethyl)-1,3-thiazolidin-2-ylidene]amino]benzonitrile
SMILESC=C1S/C(=N\c2cc(C#N)ccc2NCC)N(Cc2cccnc2)C1=O
InChIInChI=1S/C19H17N5OS/c1-3-22-16-7-6-14(10-20)9-17(16)23-19-24(18(25)13(2)26-19)12-15-5-4-8-21-11-15/h4-9,11,22H,2-3,12H2,1H3/b23-19-
InChIKeySJUOFIQWRZWULE-NMWGTECJSA-N
MW363.45 g/mol
LogP3.66
Rot. Bonds5

About 4-(ethylamino)-3-[[5-methylidene-4-oxo-3-(pyridin-3-ylmethyl)-1,3-thiazolidin-2-ylidene]amino]benzonitrile

4-(ethylamino)-3-[[5-methylidene-4-oxo-3-(pyridin-3-ylmethyl)-1,3-thiazolidin-2-ylidene]amino]benzonitrile (PubChem CID 20626645) has the molecular formula C19H17N5OS and a molecular weight of 363.45 g/mol. Its IUPAC name is 4-(ethylamino)-3-[[5-methylidene-4-oxo-3-(pyridin-3-ylmethyl)-1,3-thiazolidin-2-ylidene]amino]benzonitrile.

Molecular Properties

Compound Name4-(ethylamino)-3-[[5-methylidene-4-oxo-3-(pyridin-3-ylmethyl)-1,3-thiazolidin-2-ylidene]amino]benzonitrile
PubChem CID20626645
Molecular FormulaC19H17N5OS
Molecular Weight363.45 g/mol
Exact Mass363.12
IUPAC Name4-(ethylamino)-3-[[5-methylidene-4-oxo-3-(pyridin-3-ylmethyl)-1,3-thiazolidin-2-ylidene]amino]benzonitrile
SMILESC=C1S/C(=N\c2cc(C#N)ccc2NCC)N(Cc2cccnc2)C1=O
InChIInChI=1S/C19H17N5OS/c1-3-22-16-7-6-14(10-20)9-17(16)23-19-24(18(25)13(2)26-19)12-15-5-4-8-21-11-15/h4-9,11,22H,2-3,12H2,1H3/b23-19-
InChIKeySJUOFIQWRZWULE-NMWGTECJSA-N
XLogP3.66
TPSA81.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.45
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(ethylamino)-3-[[5-methylidene-4-oxo-3-(pyridin-3-ylmethyl)-1,3-thiazolidin-2-ylidene]amino]benzonitrile?
The IUPAC name of 4-(ethylamino)-3-[[5-methylidene-4-oxo-3-(pyridin-3-ylmethyl)-1,3-thiazolidin-2-ylidene]amino]benzonitrile (CID 20626645) is 4-(ethylamino)-3-[[5-methylidene-4-oxo-3-(pyridin-3-ylmethyl)-1,3-thiazolidin-2-ylidene]amino]benzonitrile.
What is the SMILES notation for 4-(ethylamino)-3-[[5-methylidene-4-oxo-3-(pyridin-3-ylmethyl)-1,3-thiazolidin-2-ylidene]amino]benzonitrile?
The canonical SMILES for 4-(ethylamino)-3-[[5-methylidene-4-oxo-3-(pyridin-3-ylmethyl)-1,3-thiazolidin-2-ylidene]amino]benzonitrile is C=C1S/C(=N\c2cc(C#N)ccc2NCC)N(Cc2cccnc2)C1=O.
What is the InChIKey of 4-(ethylamino)-3-[[5-methylidene-4-oxo-3-(pyridin-3-ylmethyl)-1,3-thiazolidin-2-ylidene]amino]benzonitrile?
The InChIKey is SJUOFIQWRZWULE-NMWGTECJSA-N. The full InChI is InChI=1S/C19H17N5OS/c1-3-22-16-7-6-14(10-20)9-17(16)23-19-24(18(25)13(2)26-19)12-15-5-4-8-21-11-15/h4-9,11,22H,2-3,12H2,1H3/b23-19-.
What are the key properties of 4-(ethylamino)-3-[[5-methylidene-4-oxo-3-(pyridin-3-ylmethyl)-1,3-thiazolidin-2-ylidene]amino]benzonitrile?
4-(ethylamino)-3-[[5-methylidene-4-oxo-3-(pyridin-3-ylmethyl)-1,3-thiazolidin-2-ylidene]amino]benzonitrile has a molecular weight of 363.45 g/mol, XLogP of 3.66, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(ethylamino)-3-[[5-methylidene-4-oxo-3-(pyridin-3-ylmethyl)-1,3-thiazolidin-2-ylidene]amino]benzonitrile is sourced from PubChem (CID 20626645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).