N-[(Z)-[(5E)-5-[[4-(dimethylamino)phenyl]methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]pyridine-4-carboxamide

C21H21N5O2S — CID 40598672

IUPACN-[(Z)-[(5E)-5-[[4-(dimethylamino)phenyl]methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]pyridine-4-carboxamide
SMILESC=CCN1C(=O)/C(=C\c2ccc(N(C)C)cc2)S/C1=N\NC(=O)c1ccncc1
InChIInChI=1S/C21H21N5O2S/c1-4-13-26-20(28)18(14-15-5-7-17(8-6-15)25(2)3)29-21(26)24-23-19(27)16-9-11-22-12-10-16/h4-12,14H,1,13H2,2-3H3,(H,23,27)/b18-14+,24-21-
InChIKeyONXKBLDAOUQVJI-BVXAYYSQSA-N
MW407.50 g/mol
LogP2.95
Rot. Bonds6

About N-[(Z)-[(5E)-5-[[4-(dimethylamino)phenyl]methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]pyridine-4-carboxamide

N-[(Z)-[(5E)-5-[[4-(dimethylamino)phenyl]methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]pyridine-4-carboxamide (PubChem CID 40598672) has the molecular formula C21H21N5O2S and a molecular weight of 407.50 g/mol. Its IUPAC name is N-[(Z)-[(5E)-5-[[4-(dimethylamino)phenyl]methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[(Z)-[(5E)-5-[[4-(dimethylamino)phenyl]methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]pyridine-4-carboxamide
PubChem CID40598672
Molecular FormulaC21H21N5O2S
Molecular Weight407.50 g/mol
Exact Mass407.14
IUPAC NameN-[(Z)-[(5E)-5-[[4-(dimethylamino)phenyl]methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]pyridine-4-carboxamide
SMILESC=CCN1C(=O)/C(=C\c2ccc(N(C)C)cc2)S/C1=N\NC(=O)c1ccncc1
InChIInChI=1S/C21H21N5O2S/c1-4-13-26-20(28)18(14-15-5-7-17(8-6-15)25(2)3)29-21(26)24-23-19(27)16-9-11-22-12-10-16/h4-12,14H,1,13H2,2-3H3,(H,23,27)/b18-14+,24-21-
InChIKeyONXKBLDAOUQVJI-BVXAYYSQSA-N
XLogP2.95
TPSA77.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.50
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[[5-[[4-(dimethylamino)phenyl]methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]-2-hydroxybenzamide
CID 5208433
N-[(5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]thiophene-2-sulfonamide
CID 51445696
N-[(5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-4-oxo-2-prop-2-enylimino-1,3-thiazolidin-3-yl]benzamide
CID 21205688
N-[[5-[(4-hydroxyphenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]-2-phenylacetamide
CID 5207968
2-hydroxy-N-[(E)-[(5Z)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]benzamide
CID 6301550
(5Z)-2-[(3-chloro-4-pyridinyl)imino]-5-[(4-methylphenyl)methylidene]-3-prop-2-enyl-1,3-thiazolidin-4-one
CID 18843880
N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]pyridine-4-carboxamide;hydrate
CID 21230438
N-[[5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]-2-phenylacetamide
CID 3401481
(2E,5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-3-ethyl-2-pyridin-2-ylimino-1,3-thiazolidin-4-one
CID 18841894
N-[(E)-[(5Z)-5-[(4-bromophenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]-2-(2,4,5-trichlorophenoxy)acetamide
CID 18804133
5-[[4-(dimethylamino)phenyl]methylidene]-3-(4-pyridin-4-ylsulfanylbutyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 57294366
4-[[(5Z)-5-[(4-ethylphenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 27431586

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[(5E)-5-[[4-(dimethylamino)phenyl]methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]pyridine-4-carboxamide?
The IUPAC name of N-[(Z)-[(5E)-5-[[4-(dimethylamino)phenyl]methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]pyridine-4-carboxamide (CID 40598672) is N-[(Z)-[(5E)-5-[[4-(dimethylamino)phenyl]methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]pyridine-4-carboxamide.
What is the SMILES notation for N-[(Z)-[(5E)-5-[[4-(dimethylamino)phenyl]methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]pyridine-4-carboxamide?
The canonical SMILES for N-[(Z)-[(5E)-5-[[4-(dimethylamino)phenyl]methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]pyridine-4-carboxamide is C=CCN1C(=O)/C(=C\c2ccc(N(C)C)cc2)S/C1=N\NC(=O)c1ccncc1.
What is the InChIKey of N-[(Z)-[(5E)-5-[[4-(dimethylamino)phenyl]methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]pyridine-4-carboxamide?
The InChIKey is ONXKBLDAOUQVJI-BVXAYYSQSA-N. The full InChI is InChI=1S/C21H21N5O2S/c1-4-13-26-20(28)18(14-15-5-7-17(8-6-15)25(2)3)29-21(26)24-23-19(27)16-9-11-22-12-10-16/h4-12,14H,1,13H2,2-3H3,(H,23,27)/b18-14+,24-21-.
What are the key properties of N-[(Z)-[(5E)-5-[[4-(dimethylamino)phenyl]methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]pyridine-4-carboxamide?
N-[(Z)-[(5E)-5-[[4-(dimethylamino)phenyl]methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]pyridine-4-carboxamide has a molecular weight of 407.50 g/mol, XLogP of 2.95, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-[(5E)-5-[[4-(dimethylamino)phenyl]methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]pyridine-4-carboxamide is sourced from PubChem (CID 40598672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).