(5Z)-2-(4-ethylphenyl)imino-3-methyl-5-[[2-(pyridin-2-ylamino)-4-pyridinyl]methylidene]-1,3-thiazolidin-4-one

C23H21N5OS — CID 134142431

IUPAC(5Z)-2-(4-ethylphenyl)imino-3-methyl-5-[[2-(pyridin-2-ylamino)-4-pyridinyl]methylidene]-1,3-thiazolidin-4-one
SMILESCCc1ccc(/N=C2/S/C(=C\c3ccnc(Nc4ccccn4)c3)C(=O)N2C)cc1
InChIInChI=1S/C23H21N5OS/c1-3-16-7-9-18(10-8-16)26-23-28(2)22(29)19(30-23)14-17-11-13-25-21(15-17)27-20-6-4-5-12-24-20/h4-15H,3H2,1-2H3,(H,24,25,27)/b19-14-,26-23+
InChIKeyKFKPRIMBMAKQFG-UBCKUINFSA-N
MW415.52 g/mol
LogP5.02
Rot. Bonds5

About (5Z)-2-(4-ethylphenyl)imino-3-methyl-5-[[2-(pyridin-2-ylamino)-4-pyridinyl]methylidene]-1,3-thiazolidin-4-one

(5Z)-2-(4-ethylphenyl)imino-3-methyl-5-[[2-(pyridin-2-ylamino)-4-pyridinyl]methylidene]-1,3-thiazolidin-4-one (PubChem CID 134142431) has the molecular formula C23H21N5OS and a molecular weight of 415.52 g/mol. Its IUPAC name is (5Z)-2-(4-ethylphenyl)imino-3-methyl-5-[[2-(pyridin-2-ylamino)-4-pyridinyl]methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-2-(4-ethylphenyl)imino-3-methyl-5-[[2-(pyridin-2-ylamino)-4-pyridinyl]methylidene]-1,3-thiazolidin-4-one
PubChem CID134142431
Molecular FormulaC23H21N5OS
Molecular Weight415.52 g/mol
Exact Mass415.15
IUPAC Name(5Z)-2-(4-ethylphenyl)imino-3-methyl-5-[[2-(pyridin-2-ylamino)-4-pyridinyl]methylidene]-1,3-thiazolidin-4-one
SMILESCCc1ccc(/N=C2/S/C(=C\c3ccnc(Nc4ccccn4)c3)C(=O)N2C)cc1
InChIInChI=1S/C23H21N5OS/c1-3-16-7-9-18(10-8-16)26-23-28(2)22(29)19(30-23)14-17-11-13-25-21(15-17)27-20-6-4-5-12-24-20/h4-15H,3H2,1-2H3,(H,24,25,27)/b19-14-,26-23+
InChIKeyKFKPRIMBMAKQFG-UBCKUINFSA-N
XLogP5.02
TPSA70.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.52
LogP ≤ 55.02
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 (5Z)-2-(4-ethylphenyl)imino-3-methyl-5-[[2-(pyridin-2-ylamino)-4-pyridinyl]methylidene]-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-2-(4-ethylphenyl)imino-3-methyl-5-[[2-(pyridin-2-ylamino)-4-pyridinyl]methylidene]-1,3-thiazolidin-4-one (CID 134142431) is (5Z)-2-(4-ethylphenyl)imino-3-methyl-5-[[2-(pyridin-2-ylamino)-4-pyridinyl]methylidene]-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-2-(4-ethylphenyl)imino-3-methyl-5-[[2-(pyridin-2-ylamino)-4-pyridinyl]methylidene]-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-2-(4-ethylphenyl)imino-3-methyl-5-[[2-(pyridin-2-ylamino)-4-pyridinyl]methylidene]-1,3-thiazolidin-4-one is CCc1ccc(/N=C2/S/C(=C\c3ccnc(Nc4ccccn4)c3)C(=O)N2C)cc1.
What is the InChIKey of (5Z)-2-(4-ethylphenyl)imino-3-methyl-5-[[2-(pyridin-2-ylamino)-4-pyridinyl]methylidene]-1,3-thiazolidin-4-one?
The InChIKey is KFKPRIMBMAKQFG-UBCKUINFSA-N. The full InChI is InChI=1S/C23H21N5OS/c1-3-16-7-9-18(10-8-16)26-23-28(2)22(29)19(30-23)14-17-11-13-25-21(15-17)27-20-6-4-5-12-24-20/h4-15H,3H2,1-2H3,(H,24,25,27)/b19-14-,26-23+.
What are the key properties of (5Z)-2-(4-ethylphenyl)imino-3-methyl-5-[[2-(pyridin-2-ylamino)-4-pyridinyl]methylidene]-1,3-thiazolidin-4-one?
(5Z)-2-(4-ethylphenyl)imino-3-methyl-5-[[2-(pyridin-2-ylamino)-4-pyridinyl]methylidene]-1,3-thiazolidin-4-one has a molecular weight of 415.52 g/mol, XLogP of 5.02, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-2-(4-ethylphenyl)imino-3-methyl-5-[[2-(pyridin-2-ylamino)-4-pyridinyl]methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 134142431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).