N-(4-methoxyphenyl)-2-[4-oxo-3-(pyridin-3-ylmethyl)-2-(pyridin-3-ylmethylimino)-1,3-thiazolidin-5-ylidene]acetamide

C24H21N5O3S — CID 4260825

IUPACN-(4-methoxyphenyl)-2-[4-oxo-3-(pyridin-3-ylmethyl)-2-(pyridin-3-ylmethylimino)-1,3-thiazolidin-5-ylidene]acetamide
SMILESCOc1ccc(NC(=O)C=C2S/C(=N\Cc3cccnc3)N(Cc3cccnc3)C2=O)cc1
InChIInChI=1S/C24H21N5O3S/c1-32-20-8-6-19(7-9-20)28-22(30)12-21-23(31)29(16-18-5-3-11-26-14-18)24(33-21)27-15-17-4-2-10-25-13-17/h2-14H,15-16H2,1H3,(H,28,30)/b21-12?,27-24-
InChIKeyAPZYINXMHCFSMQ-DKGHFUPQSA-N
MW459.53 g/mol
LogP3.64
Rot. Bonds7

About N-(4-methoxyphenyl)-2-[4-oxo-3-(pyridin-3-ylmethyl)-2-(pyridin-3-ylmethylimino)-1,3-thiazolidin-5-ylidene]acetamide

N-(4-methoxyphenyl)-2-[4-oxo-3-(pyridin-3-ylmethyl)-2-(pyridin-3-ylmethylimino)-1,3-thiazolidin-5-ylidene]acetamide (PubChem CID 4260825) has the molecular formula C24H21N5O3S and a molecular weight of 459.53 g/mol. Its IUPAC name is N-(4-methoxyphenyl)-2-[4-oxo-3-(pyridin-3-ylmethyl)-2-(pyridin-3-ylmethylimino)-1,3-thiazolidin-5-ylidene]acetamide.

Molecular Properties

Compound NameN-(4-methoxyphenyl)-2-[4-oxo-3-(pyridin-3-ylmethyl)-2-(pyridin-3-ylmethylimino)-1,3-thiazolidin-5-ylidene]acetamide
PubChem CID4260825
Molecular FormulaC24H21N5O3S
Molecular Weight459.53 g/mol
Exact Mass459.14
IUPAC NameN-(4-methoxyphenyl)-2-[4-oxo-3-(pyridin-3-ylmethyl)-2-(pyridin-3-ylmethylimino)-1,3-thiazolidin-5-ylidene]acetamide
SMILESCOc1ccc(NC(=O)C=C2S/C(=N\Cc3cccnc3)N(Cc3cccnc3)C2=O)cc1
InChIInChI=1S/C24H21N5O3S/c1-32-20-8-6-19(7-9-20)28-22(30)12-21-23(31)29(16-18-5-3-11-26-14-18)24(33-21)27-15-17-4-2-10-25-13-17/h2-14H,15-16H2,1H3,(H,28,30)/b21-12?,27-24-
InChIKeyAPZYINXMHCFSMQ-DKGHFUPQSA-N
XLogP3.64
TPSA96.78 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.53
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-(4-fluorophenyl)-2-[4-oxo-3-(pyridin-3-ylmethyl)-2-(pyridin-3-ylmethylimino)-1,3-thiazolidin-5-ylidene]acetamide
CID 4600825
2-[3-[(4-fluorophenyl)methyl]-2-[(4-fluorophenyl)methylimino]-4-oxo-1,3-thiazolidin-5-ylidene]-N-(4-methoxyphenyl)acetamide
CID 4038079
(2Z)-N-(3-chlorophenyl)-2-[4-oxo-3-(pyridin-3-ylmethyl)-2-(pyridin-3-ylmethylimino)-1,3-thiazolidin-5-ylidene]acetamide
CID 17118377
3-(4-methoxyanilino)-4-(4-methoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione
CID 110592736
methyl (2Z)-2-[2-benzylimino-3-[3-[(5Z)-2-benzylimino-5-(2-methoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-3-yl]propyl]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 139234613
N-(4-methoxyphenyl)-2-(pyridin-3-ylmethylamino)pyrimidine-5-carboxamide
CID 109259038
3-methoxy-N-[N-(4-methoxyphenyl)-N'-(pyridin-3-ylmethyl)carbamimidoyl]benzamide
CID 50817379
4-methoxy-N-[4-(pyridin-3-ylmethylamino)phenyl]benzamide
CID 112983018
1-[(4-methoxyphenyl)methyl]-3-[4-(pyridin-3-ylmethyl)phenyl]urea
CID 156824740
methyl 4-[(3-benzyl-2-benzylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]benzoate
CID 3723885
methyl 4-[(E)-(3-benzyl-2-benzylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]benzoate
CID 2720793
(2E)-N-(4-fluorophenyl)-2-[4-oxo-3-(2-phenylethyl)-2-(2-phenylethylimino)-1,3-thiazolidin-5-ylidene]acetamide;hydrobromide
CID 17118402

Frequently Asked Questions

What is the IUPAC name of N-(4-methoxyphenyl)-2-[4-oxo-3-(pyridin-3-ylmethyl)-2-(pyridin-3-ylmethylimino)-1,3-thiazolidin-5-ylidene]acetamide?
The IUPAC name of N-(4-methoxyphenyl)-2-[4-oxo-3-(pyridin-3-ylmethyl)-2-(pyridin-3-ylmethylimino)-1,3-thiazolidin-5-ylidene]acetamide (CID 4260825) is N-(4-methoxyphenyl)-2-[4-oxo-3-(pyridin-3-ylmethyl)-2-(pyridin-3-ylmethylimino)-1,3-thiazolidin-5-ylidene]acetamide.
What is the SMILES notation for N-(4-methoxyphenyl)-2-[4-oxo-3-(pyridin-3-ylmethyl)-2-(pyridin-3-ylmethylimino)-1,3-thiazolidin-5-ylidene]acetamide?
The canonical SMILES for N-(4-methoxyphenyl)-2-[4-oxo-3-(pyridin-3-ylmethyl)-2-(pyridin-3-ylmethylimino)-1,3-thiazolidin-5-ylidene]acetamide is COc1ccc(NC(=O)C=C2S/C(=N\Cc3cccnc3)N(Cc3cccnc3)C2=O)cc1.
What is the InChIKey of N-(4-methoxyphenyl)-2-[4-oxo-3-(pyridin-3-ylmethyl)-2-(pyridin-3-ylmethylimino)-1,3-thiazolidin-5-ylidene]acetamide?
The InChIKey is APZYINXMHCFSMQ-DKGHFUPQSA-N. The full InChI is InChI=1S/C24H21N5O3S/c1-32-20-8-6-19(7-9-20)28-22(30)12-21-23(31)29(16-18-5-3-11-26-14-18)24(33-21)27-15-17-4-2-10-25-13-17/h2-14H,15-16H2,1H3,(H,28,30)/b21-12?,27-24-.
What are the key properties of N-(4-methoxyphenyl)-2-[4-oxo-3-(pyridin-3-ylmethyl)-2-(pyridin-3-ylmethylimino)-1,3-thiazolidin-5-ylidene]acetamide?
N-(4-methoxyphenyl)-2-[4-oxo-3-(pyridin-3-ylmethyl)-2-(pyridin-3-ylmethylimino)-1,3-thiazolidin-5-ylidene]acetamide has a molecular weight of 459.53 g/mol, XLogP of 3.64, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methoxyphenyl)-2-[4-oxo-3-(pyridin-3-ylmethyl)-2-(pyridin-3-ylmethylimino)-1,3-thiazolidin-5-ylidene]acetamide is sourced from PubChem (CID 4260825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).