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

C22H22N4O3S — CID 5208433

IUPACN-[[5-[[4-(dimethylamino)phenyl]methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]-2-hydroxybenzamide
SMILESC=CCN1C(=O)C(=Cc2ccc(N(C)C)cc2)SC1=NNC(=O)c1ccccc1O
InChIInChI=1S/C22H22N4O3S/c1-4-13-26-21(29)19(14-15-9-11-16(12-10-15)25(2)3)30-22(26)24-23-20(28)17-7-5-6-8-18(17)27/h4-12,14,27H,1,13H2,2-3H3,(H,23,28)
InChIKeyXKQTWHRZYWQCQR-UHFFFAOYSA-N
MW422.51 g/mol
LogP3.26
Rot. Bonds6

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

N-[[5-[[4-(dimethylamino)phenyl]methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]-2-hydroxybenzamide (PubChem CID 5208433) has the molecular formula C22H22N4O3S and a molecular weight of 422.51 g/mol. Its IUPAC name is N-[[5-[[4-(dimethylamino)phenyl]methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]-2-hydroxybenzamide.

Molecular Properties

Compound NameN-[[5-[[4-(dimethylamino)phenyl]methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]-2-hydroxybenzamide
PubChem CID5208433
Molecular FormulaC22H22N4O3S
Molecular Weight422.51 g/mol
Exact Mass422.14
IUPAC NameN-[[5-[[4-(dimethylamino)phenyl]methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]-2-hydroxybenzamide
SMILESC=CCN1C(=O)C(=Cc2ccc(N(C)C)cc2)SC1=NNC(=O)c1ccccc1O
InChIInChI=1S/C22H22N4O3S/c1-4-13-26-21(29)19(14-15-9-11-16(12-10-15)25(2)3)30-22(26)24-23-20(28)17-7-5-6-8-18(17)27/h4-12,14,27H,1,13H2,2-3H3,(H,23,28)
InChIKeyXKQTWHRZYWQCQR-UHFFFAOYSA-N
XLogP3.26
TPSA85.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.51
LogP ≤ 53.26
H-Bond Donors ≤ 52
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-[(Z)-[(5E)-5-[[4-(dimethylamino)phenyl]methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]pyridine-4-carboxamide
CID 40598672
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
N-[[5-[(4-hydroxyphenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]-2-phenylacetamide
CID 5207968
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
2-[[(5Z)-5-benzylidene-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 27431120
N-[[5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]-2-phenylacetamide
CID 3401481
2-[[(5Z)-5-[(4-ethylphenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 27431131
5-[[4-(N-methylanilino)phenyl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2913987
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
(5E)-5-[[4-(dimethylamino)phenyl]methylidene]-2-phenylimino-3-propyl-1,3-thiazolidin-4-one
CID 6367517
5-benzylidene-2-(3-hydroxyphenyl)imino-3-prop-2-enyl-1,3-thiazolidin-4-one
CID 5182152

Frequently Asked Questions

What is the IUPAC name of N-[[5-[[4-(dimethylamino)phenyl]methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]-2-hydroxybenzamide?
The IUPAC name of N-[[5-[[4-(dimethylamino)phenyl]methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]-2-hydroxybenzamide (CID 5208433) is N-[[5-[[4-(dimethylamino)phenyl]methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]-2-hydroxybenzamide.
What is the SMILES notation for N-[[5-[[4-(dimethylamino)phenyl]methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]-2-hydroxybenzamide?
The canonical SMILES for N-[[5-[[4-(dimethylamino)phenyl]methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]-2-hydroxybenzamide is C=CCN1C(=O)C(=Cc2ccc(N(C)C)cc2)SC1=NNC(=O)c1ccccc1O.
What is the InChIKey of N-[[5-[[4-(dimethylamino)phenyl]methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]-2-hydroxybenzamide?
The InChIKey is XKQTWHRZYWQCQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O3S/c1-4-13-26-21(29)19(14-15-9-11-16(12-10-15)25(2)3)30-22(26)24-23-20(28)17-7-5-6-8-18(17)27/h4-12,14,27H,1,13H2,2-3H3,(H,23,28).
What are the key properties of N-[[5-[[4-(dimethylamino)phenyl]methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]-2-hydroxybenzamide?
N-[[5-[[4-(dimethylamino)phenyl]methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]-2-hydroxybenzamide has a molecular weight of 422.51 g/mol, XLogP of 3.26, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[[4-(dimethylamino)phenyl]methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]-2-hydroxybenzamide is sourced from PubChem (CID 5208433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).