(5Z)-5-[[2,5-dimethyl-1-(5-methyl-2-pyridinyl)pyrrol-3-yl]methylidene]-1-phenyl-3-propyl-2-sulfanylidene-1,3-diazinane-4,6-dione

C26H26N4O2S — CID 5429488

IUPAC(5Z)-5-[[2,5-dimethyl-1-(5-methyl-2-pyridinyl)pyrrol-3-yl]methylidene]-1-phenyl-3-propyl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCCCN1C(=O)/C(=C/c2cc(C)n(-c3ccc(C)cn3)c2C)C(=O)N(c2ccccc2)C1=S
InChIInChI=1S/C26H26N4O2S/c1-5-13-28-24(31)22(25(32)30(26(28)33)21-9-7-6-8-10-21)15-20-14-18(3)29(19(20)4)23-12-11-17(2)16-27-23/h6-12,14-16H,5,13H2,1-4H3/b22-15-
InChIKeyZOCSGMRVDGZJRJ-JCMHNJIXSA-N
MW458.59 g/mol
LogP4.75
Rot. Bonds5

About (5Z)-5-[[2,5-dimethyl-1-(5-methyl-2-pyridinyl)pyrrol-3-yl]methylidene]-1-phenyl-3-propyl-2-sulfanylidene-1,3-diazinane-4,6-dione

(5Z)-5-[[2,5-dimethyl-1-(5-methyl-2-pyridinyl)pyrrol-3-yl]methylidene]-1-phenyl-3-propyl-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 5429488) has the molecular formula C26H26N4O2S and a molecular weight of 458.59 g/mol. Its IUPAC name is (5Z)-5-[[2,5-dimethyl-1-(5-methyl-2-pyridinyl)pyrrol-3-yl]methylidene]-1-phenyl-3-propyl-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name(5Z)-5-[[2,5-dimethyl-1-(5-methyl-2-pyridinyl)pyrrol-3-yl]methylidene]-1-phenyl-3-propyl-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID5429488
Molecular FormulaC26H26N4O2S
Molecular Weight458.59 g/mol
Exact Mass458.18
IUPAC Name(5Z)-5-[[2,5-dimethyl-1-(5-methyl-2-pyridinyl)pyrrol-3-yl]methylidene]-1-phenyl-3-propyl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCCCN1C(=O)/C(=C/c2cc(C)n(-c3ccc(C)cn3)c2C)C(=O)N(c2ccccc2)C1=S
InChIInChI=1S/C26H26N4O2S/c1-5-13-28-24(31)22(25(32)30(26(28)33)21-9-7-6-8-10-21)15-20-14-18(3)29(19(20)4)23-12-11-17(2)16-27-23/h6-12,14-16H,5,13H2,1-4H3/b22-15-
InChIKeyZOCSGMRVDGZJRJ-JCMHNJIXSA-N
XLogP4.75
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.59
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze (5Z)-5-[[2,5-dimethyl-1-(5-methyl-2-pyridinyl)pyrrol-3-yl]methylidene]-1-phenyl-3-propyl-2-sulfanylidene-1,3-diazinane-4,6-dione with MolForge

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Related Compounds

(5E)-5-[[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-phenyl-3-propyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126028619
ethyl 3-[3-[(E)-(4,6-dioxo-1-phenyl-3-propyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 126025525
5-[[2,5-dimethyl-1-(5-methyl-2-pyridinyl)pyrrol-3-yl]methylidene]-1-(4-fluorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 3783121
3-[5-[[2,5-dimethyl-1-(5-methyl-2-pyridinyl)pyrrol-3-yl]methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid
CID 3506742
(5E)-5-[[1-[4-(2,4-dinitrophenoxy)phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-1-phenyl-3-propyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126023281
(5E)-5-[[2,5-dimethyl-1-(5-methyl-2-pyridinyl)pyrrol-3-yl]methylidene]-1-(2,4-dimethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126134511
(5E)-5-[[2,5-dimethyl-1-(5-methyl-2-pyridinyl)pyrrol-3-yl]methylidene]-1-(2,5-dimethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126254967
(5E)-5-[(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)methylidene]-1-(4-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126242435
(5E)-5-[(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione
CID 126251794
(5E)-5-[(5-bromo-2,4-diethoxyphenyl)methylidene]-1-phenyl-3-propyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126023578
5-[(4-bromothiophen-2-yl)methylidene]-1-phenyl-3-propyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1209893
5-[[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-diphenyl-1,3-diazinane-2,4,6-trione
CID 126192956

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[2,5-dimethyl-1-(5-methyl-2-pyridinyl)pyrrol-3-yl]methylidene]-1-phenyl-3-propyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of (5Z)-5-[[2,5-dimethyl-1-(5-methyl-2-pyridinyl)pyrrol-3-yl]methylidene]-1-phenyl-3-propyl-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 5429488) is (5Z)-5-[[2,5-dimethyl-1-(5-methyl-2-pyridinyl)pyrrol-3-yl]methylidene]-1-phenyl-3-propyl-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for (5Z)-5-[[2,5-dimethyl-1-(5-methyl-2-pyridinyl)pyrrol-3-yl]methylidene]-1-phenyl-3-propyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for (5Z)-5-[[2,5-dimethyl-1-(5-methyl-2-pyridinyl)pyrrol-3-yl]methylidene]-1-phenyl-3-propyl-2-sulfanylidene-1,3-diazinane-4,6-dione is CCCN1C(=O)/C(=C/c2cc(C)n(-c3ccc(C)cn3)c2C)C(=O)N(c2ccccc2)C1=S.
What is the InChIKey of (5Z)-5-[[2,5-dimethyl-1-(5-methyl-2-pyridinyl)pyrrol-3-yl]methylidene]-1-phenyl-3-propyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is ZOCSGMRVDGZJRJ-JCMHNJIXSA-N. The full InChI is InChI=1S/C26H26N4O2S/c1-5-13-28-24(31)22(25(32)30(26(28)33)21-9-7-6-8-10-21)15-20-14-18(3)29(19(20)4)23-12-11-17(2)16-27-23/h6-12,14-16H,5,13H2,1-4H3/b22-15-.
What are the key properties of (5Z)-5-[[2,5-dimethyl-1-(5-methyl-2-pyridinyl)pyrrol-3-yl]methylidene]-1-phenyl-3-propyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
(5Z)-5-[[2,5-dimethyl-1-(5-methyl-2-pyridinyl)pyrrol-3-yl]methylidene]-1-phenyl-3-propyl-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 458.59 g/mol, XLogP of 4.75, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[2,5-dimethyl-1-(5-methyl-2-pyridinyl)pyrrol-3-yl]methylidene]-1-phenyl-3-propyl-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 5429488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).