ethyl 2-[(4Z)-4-[[1-(2,3-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-methyl-5-oxopyrazol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate

C26H28N4O3S — CID 5455262

IUPACethyl 2-[(4Z)-4-[[1-(2,3-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-methyl-5-oxopyrazol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(N2N=C(C)/C(=C/c3cc(C)n(-c4cccc(C)c4C)c3C)C2=O)nc1C
InChIInChI=1S/C26H28N4O3S/c1-8-33-25(32)23-18(6)27-26(34-23)30-24(31)21(17(5)28-30)13-20-12-15(3)29(19(20)7)22-11-9-10-14(2)16(22)4/h9-13H,8H2,1-7H3/b21-13-
InChIKeyWKMCNPONSRWODJ-BKUYFWCQSA-N
MW476.60 g/mol
LogP5.46
Rot. Bonds5

About ethyl 2-[(4Z)-4-[[1-(2,3-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-methyl-5-oxopyrazol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate

ethyl 2-[(4Z)-4-[[1-(2,3-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-methyl-5-oxopyrazol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 5455262) has the molecular formula C26H28N4O3S and a molecular weight of 476.60 g/mol. Its IUPAC name is ethyl 2-[(4Z)-4-[[1-(2,3-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-methyl-5-oxopyrazol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(4Z)-4-[[1-(2,3-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-methyl-5-oxopyrazol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
PubChem CID5455262
Molecular FormulaC26H28N4O3S
Molecular Weight476.60 g/mol
Exact Mass476.19
IUPAC Nameethyl 2-[(4Z)-4-[[1-(2,3-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-methyl-5-oxopyrazol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(N2N=C(C)/C(=C/c3cc(C)n(-c4cccc(C)c4C)c3C)C2=O)nc1C
InChIInChI=1S/C26H28N4O3S/c1-8-33-25(32)23-18(6)27-26(34-23)30-24(31)21(17(5)28-30)13-20-12-15(3)29(19(20)7)22-11-9-10-14(2)16(22)4/h9-13H,8H2,1-7H3/b21-13-
InChIKeyWKMCNPONSRWODJ-BKUYFWCQSA-N
XLogP5.46
TPSA76.79 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.60
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_A(201)', 'substructure': 'N/A'}, {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze ethyl 2-[(4Z)-4-[[1-(2,3-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-methyl-5-oxopyrazol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate with MolForge

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Related Compounds

ethyl 2-[4-[[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-methyl-5-oxopyrazol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 1279910
ethyl 2-[4-[[4-(dimethylamino)phenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
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CID 126027033
ethyl 3-[3-[[1-(2,3-dimethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 3834030
(5E)-5-[[1-(2,3-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-ethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
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ethyl 2-[(4Z)-4-[[5-[4-chloro-3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-3-methyl-5-oxopyrazol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 5433406
ethyl 2-[(4E)-4-[[5-[4-chloro-3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-3-methyl-5-oxopyrazol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 6504347
ethyl (2Z,5R)-5-(2-chlorophenyl)-2-[[1-(2,3-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126013974
(5Z)-5-[[1-(2,3-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-ethyl-2-sulfanylideneimidazolidin-4-one
CID 5453121
3-[3-[(E)-[1-(2,3-dimethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]-2-methylbenzoic acid
CID 126143318
4-[[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 4098894
6-[[1-(2,3-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-imino-2-[(2-methylphenoxy)methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 3784584

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4Z)-4-[[1-(2,3-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-methyl-5-oxopyrazol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 2-[(4Z)-4-[[1-(2,3-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-methyl-5-oxopyrazol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate (CID 5455262) is ethyl 2-[(4Z)-4-[[1-(2,3-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-methyl-5-oxopyrazol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 2-[(4Z)-4-[[1-(2,3-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-methyl-5-oxopyrazol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 2-[(4Z)-4-[[1-(2,3-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-methyl-5-oxopyrazol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(N2N=C(C)/C(=C/c3cc(C)n(-c4cccc(C)c4C)c3C)C2=O)nc1C.
What is the InChIKey of ethyl 2-[(4Z)-4-[[1-(2,3-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-methyl-5-oxopyrazol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?
The InChIKey is WKMCNPONSRWODJ-BKUYFWCQSA-N. The full InChI is InChI=1S/C26H28N4O3S/c1-8-33-25(32)23-18(6)27-26(34-23)30-24(31)21(17(5)28-30)13-20-12-15(3)29(19(20)7)22-11-9-10-14(2)16(22)4/h9-13H,8H2,1-7H3/b21-13-.
What are the key properties of ethyl 2-[(4Z)-4-[[1-(2,3-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-methyl-5-oxopyrazol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?
ethyl 2-[(4Z)-4-[[1-(2,3-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-methyl-5-oxopyrazol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 476.60 g/mol, XLogP of 5.46, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4Z)-4-[[1-(2,3-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-methyl-5-oxopyrazol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 5455262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).