N-[(5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-4-oxo-2-prop-2-enylimino-1,3-thiazolidin-3-yl]benzamide

C22H22N4O2S — CID 21205688

IUPACN-[(5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-4-oxo-2-prop-2-enylimino-1,3-thiazolidin-3-yl]benzamide
SMILESC=CC/N=C1\S/C(=C\c2ccc(N(C)C)cc2)C(=O)N1NC(=O)c1ccccc1
InChIInChI=1S/C22H22N4O2S/c1-4-14-23-22-26(24-20(27)17-8-6-5-7-9-17)21(28)19(29-22)15-16-10-12-18(13-11-16)25(2)3/h4-13,15H,1,14H2,2-3H3,(H,24,27)/b19-15-,23-22-
InChIKeyAFMJMDMILFZGKH-YLOFGMNHSA-N
MW406.51 g/mol
LogP3.56
Rot. Bonds6

About N-[(5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-4-oxo-2-prop-2-enylimino-1,3-thiazolidin-3-yl]benzamide

N-[(5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-4-oxo-2-prop-2-enylimino-1,3-thiazolidin-3-yl]benzamide (PubChem CID 21205688) has the molecular formula C22H22N4O2S and a molecular weight of 406.51 g/mol. Its IUPAC name is N-[(5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-4-oxo-2-prop-2-enylimino-1,3-thiazolidin-3-yl]benzamide.

Molecular Properties

Compound NameN-[(5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-4-oxo-2-prop-2-enylimino-1,3-thiazolidin-3-yl]benzamide
PubChem CID21205688
Molecular FormulaC22H22N4O2S
Molecular Weight406.51 g/mol
Exact Mass406.15
IUPAC NameN-[(5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-4-oxo-2-prop-2-enylimino-1,3-thiazolidin-3-yl]benzamide
SMILESC=CC/N=C1\S/C(=C\c2ccc(N(C)C)cc2)C(=O)N1NC(=O)c1ccccc1
InChIInChI=1S/C22H22N4O2S/c1-4-14-23-22-26(24-20(27)17-8-6-5-7-9-17)21(28)19(29-22)15-16-10-12-18(13-11-16)25(2)3/h4-13,15H,1,14H2,2-3H3,(H,24,27)/b19-15-,23-22-
InChIKeyAFMJMDMILFZGKH-YLOFGMNHSA-N
XLogP3.56
TPSA65.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.51
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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'}

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Related Compounds

N-[(5E)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-phenylimino-1,3-thiazolidin-3-yl]benzamide
CID 18528390
N-[5-[[4-(dimethylamino)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methoxybenzamide
CID 5239419
N-[[5-[[4-(dimethylamino)phenyl]methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]-2-hydroxybenzamide
CID 5208433
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
N-[(5Z)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
CID 1498764
N-[(5Z)-5-[(4-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
CID 1240270
N-[(5E)-5-[[4-(dimethylamino)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-methoxybenzamide
CID 1379491
4-[(3-benzamido-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoate
CID 4229633
(5E)-5-[[4-(dimethylamino)phenyl]methylidene]-2-phenylimino-3-propyl-1,3-thiazolidin-4-one
CID 6367517
N-[5-[[4-(dimethylamino)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-hydroxy-3-methoxybenzamide
CID 2867088
methyl 2-[4-[(Z)-(3-benzamido-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetate
CID 126183477
3-benzyl-5-[[4-(dimethylamino)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 2874189

Frequently Asked Questions

What is the IUPAC name of N-[(5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-4-oxo-2-prop-2-enylimino-1,3-thiazolidin-3-yl]benzamide?
The IUPAC name of N-[(5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-4-oxo-2-prop-2-enylimino-1,3-thiazolidin-3-yl]benzamide (CID 21205688) is N-[(5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-4-oxo-2-prop-2-enylimino-1,3-thiazolidin-3-yl]benzamide.
What is the SMILES notation for N-[(5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-4-oxo-2-prop-2-enylimino-1,3-thiazolidin-3-yl]benzamide?
The canonical SMILES for N-[(5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-4-oxo-2-prop-2-enylimino-1,3-thiazolidin-3-yl]benzamide is C=CC/N=C1\S/C(=C\c2ccc(N(C)C)cc2)C(=O)N1NC(=O)c1ccccc1.
What is the InChIKey of N-[(5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-4-oxo-2-prop-2-enylimino-1,3-thiazolidin-3-yl]benzamide?
The InChIKey is AFMJMDMILFZGKH-YLOFGMNHSA-N. The full InChI is InChI=1S/C22H22N4O2S/c1-4-14-23-22-26(24-20(27)17-8-6-5-7-9-17)21(28)19(29-22)15-16-10-12-18(13-11-16)25(2)3/h4-13,15H,1,14H2,2-3H3,(H,24,27)/b19-15-,23-22-.
What are the key properties of N-[(5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-4-oxo-2-prop-2-enylimino-1,3-thiazolidin-3-yl]benzamide?
N-[(5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-4-oxo-2-prop-2-enylimino-1,3-thiazolidin-3-yl]benzamide has a molecular weight of 406.51 g/mol, XLogP of 3.56, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-4-oxo-2-prop-2-enylimino-1,3-thiazolidin-3-yl]benzamide is sourced from PubChem (CID 21205688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).