4-[3-[(Z)-(4,6-dioxo-1-prop-2-enyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]-3-methylbenzoate

C22H20N3O4S- — CID 2172384

IUPAC4-[3-[(Z)-(4,6-dioxo-1-prop-2-enyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]-3-methylbenzoate
SMILESC=CCN1C(=O)/C(=C\c2cc(C)n(-c3ccc(C(=O)[O-])cc3C)c2C)C(=O)NC1=S
InChIInChI=1S/C22H21N3O4S/c1-5-8-24-20(27)17(19(26)23-22(24)30)11-16-10-13(3)25(14(16)4)18-7-6-15(21(28)29)9-12(18)2/h5-7,9-11H,1,8H2,2-4H3,(H,28,29)(H,23,26,30)/p-1/b17-11-
InChIKeyVDCNCTHGQGLQEU-BOPFTXTBSA-M
MW422.49 g/mol
LogP1.58
Rot. Bonds5

About 4-[3-[(Z)-(4,6-dioxo-1-prop-2-enyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]-3-methylbenzoate

4-[3-[(Z)-(4,6-dioxo-1-prop-2-enyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]-3-methylbenzoate (PubChem CID 2172384) has the molecular formula C22H20N3O4S- and a molecular weight of 422.49 g/mol. Its IUPAC name is 4-[3-[(Z)-(4,6-dioxo-1-prop-2-enyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]-3-methylbenzoate.

Molecular Properties

Compound Name4-[3-[(Z)-(4,6-dioxo-1-prop-2-enyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]-3-methylbenzoate
PubChem CID2172384
Molecular FormulaC22H20N3O4S-
Molecular Weight422.49 g/mol
Exact Mass422.12
IUPAC Name4-[3-[(Z)-(4,6-dioxo-1-prop-2-enyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]-3-methylbenzoate
SMILESC=CCN1C(=O)/C(=C\c2cc(C)n(-c3ccc(C(=O)[O-])cc3C)c2C)C(=O)NC1=S
InChIInChI=1S/C22H21N3O4S/c1-5-8-24-20(27)17(19(26)23-22(24)30)11-16-10-13(3)25(14(16)4)18-7-6-15(21(28)29)9-12(18)2/h5-7,9-11H,1,8H2,2-4H3,(H,28,29)(H,23,26,30)/p-1/b17-11-
InChIKeyVDCNCTHGQGLQEU-BOPFTXTBSA-M
XLogP1.58
TPSA94.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.49
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze 4-[3-[(Z)-(4,6-dioxo-1-prop-2-enyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]-3-methylbenzoate with MolForge

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Related Compounds

2-[3-[(E)-(4,6-dioxo-1-prop-2-enyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 7328711
4-[3-[(E)-(4,6-dioxo-1-prop-2-enyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]benzoic acid
CID 1342015
5-[[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2900681
3-[3-[(E)-(4,6-dioxo-1-prop-2-enyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]benzoic acid
CID 2172279
methyl 3-[3-[(E)-(4,6-dioxo-1-prop-2-enyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 1339967
(5E)-5-[[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1342941
5-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2914828
(5Z)-5-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1003227
(5Z)-5-[[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 987056
(5E)-5-[[1-(2,3-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-ethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2188195
5-[(2-methylphenyl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2879613
ethyl 4-[3-[(Z)-(1-ethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 2186568

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(Z)-(4,6-dioxo-1-prop-2-enyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]-3-methylbenzoate?
The IUPAC name of 4-[3-[(Z)-(4,6-dioxo-1-prop-2-enyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]-3-methylbenzoate (CID 2172384) is 4-[3-[(Z)-(4,6-dioxo-1-prop-2-enyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]-3-methylbenzoate.
What is the SMILES notation for 4-[3-[(Z)-(4,6-dioxo-1-prop-2-enyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]-3-methylbenzoate?
The canonical SMILES for 4-[3-[(Z)-(4,6-dioxo-1-prop-2-enyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]-3-methylbenzoate is C=CCN1C(=O)/C(=C\c2cc(C)n(-c3ccc(C(=O)[O-])cc3C)c2C)C(=O)NC1=S.
What is the InChIKey of 4-[3-[(Z)-(4,6-dioxo-1-prop-2-enyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]-3-methylbenzoate?
The InChIKey is VDCNCTHGQGLQEU-BOPFTXTBSA-M. The full InChI is InChI=1S/C22H21N3O4S/c1-5-8-24-20(27)17(19(26)23-22(24)30)11-16-10-13(3)25(14(16)4)18-7-6-15(21(28)29)9-12(18)2/h5-7,9-11H,1,8H2,2-4H3,(H,28,29)(H,23,26,30)/p-1/b17-11-.
What are the key properties of 4-[3-[(Z)-(4,6-dioxo-1-prop-2-enyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]-3-methylbenzoate?
4-[3-[(Z)-(4,6-dioxo-1-prop-2-enyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]-3-methylbenzoate has a molecular weight of 422.49 g/mol, XLogP of 1.58, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(Z)-(4,6-dioxo-1-prop-2-enyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]-3-methylbenzoate is sourced from PubChem (CID 2172384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).