N-[(5Z)-5-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]benzamide

C22H18N4O2S — CID 137130891

IUPACN-[(5Z)-5-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]benzamide
SMILESCc1cc(/C=C2\S/C(=N/C(=O)c3ccccc3)NC2=O)c(C)n1-c1cccnc1
InChIInChI=1S/C22H18N4O2S/c1-14-11-17(15(2)26(14)18-9-6-10-23-13-18)12-19-21(28)25-22(29-19)24-20(27)16-7-4-3-5-8-16/h3-13H,1-2H3,(H,24,25,27,28)/b19-12-
InChIKeyDWZHXTRGTFWVFC-UNOMPAQXSA-N
MW402.48 g/mol
LogP3.89
Rot. Bonds3

About N-[(5Z)-5-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]benzamide

N-[(5Z)-5-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]benzamide (PubChem CID 137130891) has the molecular formula C22H18N4O2S and a molecular weight of 402.48 g/mol. Its IUPAC name is N-[(5Z)-5-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]benzamide.

Molecular Properties

Compound NameN-[(5Z)-5-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]benzamide
PubChem CID137130891
Molecular FormulaC22H18N4O2S
Molecular Weight402.48 g/mol
Exact Mass402.12
IUPAC NameN-[(5Z)-5-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]benzamide
SMILESCc1cc(/C=C2\S/C(=N/C(=O)c3ccccc3)NC2=O)c(C)n1-c1cccnc1
InChIInChI=1S/C22H18N4O2S/c1-14-11-17(15(2)26(14)18-9-6-10-23-13-18)12-19-21(28)25-22(29-19)24-20(27)16-7-4-3-5-8-16/h3-13H,1-2H3,(H,24,25,27,28)/b19-12-
InChIKeyDWZHXTRGTFWVFC-UNOMPAQXSA-N
XLogP3.89
TPSA76.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.48
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

4-chloro-N-[(5Z)-5-[[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]benzamide
CID 137126921
(5Z)-2-(4-bromophenyl)imino-5-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methylidene]-1,3-thiazolidin-4-one
CID 137108063
(5E)-5-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1365101
(5E)-5-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methylidene]-2-imino-1,3-thiazolidin-4-one
CID 154792520
(5Z)-2-(2-chlorophenyl)imino-5-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-1,3-thiazolidin-4-one
CID 135498867
2-[5-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 2916945
(5E)-5-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methylidene]imidazolidine-2,4-dione
CID 714802
(5Z)-2-(2,4-dimethylphenyl)imino-5-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-1,3-thiazolidin-4-one
CID 136689306
ethyl 4-[2,5-dimethyl-3-[(Z)-(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]pyrrol-1-yl]benzoate
CID 135592423
(5Z)-5-[[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 135637512
(2Z)-2-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-4H-1,4-benzothiazin-3-one
CID 126103856
(5Z)-5-[[2,5-dimethyl-1-(4-phenylphenyl)pyrrol-3-yl]methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one
CID 136689327

Frequently Asked Questions

What is the IUPAC name of N-[(5Z)-5-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]benzamide?
The IUPAC name of N-[(5Z)-5-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]benzamide (CID 137130891) is N-[(5Z)-5-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]benzamide.
What is the SMILES notation for N-[(5Z)-5-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]benzamide?
The canonical SMILES for N-[(5Z)-5-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]benzamide is Cc1cc(/C=C2\S/C(=N/C(=O)c3ccccc3)NC2=O)c(C)n1-c1cccnc1.
What is the InChIKey of N-[(5Z)-5-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]benzamide?
The InChIKey is DWZHXTRGTFWVFC-UNOMPAQXSA-N. The full InChI is InChI=1S/C22H18N4O2S/c1-14-11-17(15(2)26(14)18-9-6-10-23-13-18)12-19-21(28)25-22(29-19)24-20(27)16-7-4-3-5-8-16/h3-13H,1-2H3,(H,24,25,27,28)/b19-12-.
What are the key properties of N-[(5Z)-5-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]benzamide?
N-[(5Z)-5-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]benzamide has a molecular weight of 402.48 g/mol, XLogP of 3.89, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5Z)-5-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]benzamide is sourced from PubChem (CID 137130891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).