2,2-dimethyl-5-[[3-(2-pyridin-3-yl-1,3-thiazol-4-yl)anilino]methylidene]-1,3-dioxane-4,6-dione

C21H17N3O4S — CID 168539982

IUPAC2,2-dimethyl-5-[[3-(2-pyridin-3-yl-1,3-thiazol-4-yl)anilino]methylidene]-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C(=CNc2cccc(-c3csc(-c4cccnc4)n3)c2)C(=O)O1
InChIInChI=1S/C21H17N3O4S/c1-21(2)27-19(25)16(20(26)28-21)11-23-15-7-3-5-13(9-15)17-12-29-18(24-17)14-6-4-8-22-10-14/h3-12,23H,1-2H3
InChIKeyDMGMLLQQTZQWOW-UHFFFAOYSA-N
MW407.45 g/mol
LogP4.00
Rot. Bonds4

About 2,2-dimethyl-5-[[3-(2-pyridin-3-yl-1,3-thiazol-4-yl)anilino]methylidene]-1,3-dioxane-4,6-dione

2,2-dimethyl-5-[[3-(2-pyridin-3-yl-1,3-thiazol-4-yl)anilino]methylidene]-1,3-dioxane-4,6-dione (PubChem CID 168539982) has the molecular formula C21H17N3O4S and a molecular weight of 407.45 g/mol. Its IUPAC name is 2,2-dimethyl-5-[[3-(2-pyridin-3-yl-1,3-thiazol-4-yl)anilino]methylidene]-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name2,2-dimethyl-5-[[3-(2-pyridin-3-yl-1,3-thiazol-4-yl)anilino]methylidene]-1,3-dioxane-4,6-dione
PubChem CID168539982
Molecular FormulaC21H17N3O4S
Molecular Weight407.45 g/mol
Exact Mass407.09
IUPAC Name2,2-dimethyl-5-[[3-(2-pyridin-3-yl-1,3-thiazol-4-yl)anilino]methylidene]-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C(=CNc2cccc(-c3csc(-c4cccnc4)n3)c2)C(=O)O1
InChIInChI=1S/C21H17N3O4S/c1-21(2)27-19(25)16(20(26)28-21)11-23-15-7-3-5-13(9-15)17-12-29-18(24-17)14-6-4-8-22-10-14/h3-12,23H,1-2H3
InChIKeyDMGMLLQQTZQWOW-UHFFFAOYSA-N
XLogP4.00
TPSA90.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.45
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

5-[[3-[4-(2,5-dimethylphenyl)-1,3-thiazol-2-yl]anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168539824
5-[[3-(1H-imidazol-5-yl)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168537776
2,2-dimethyl-4-oxo-N-[3-(2-pyridin-3-yl-1,3-thiazol-4-yl)phenyl]-3H-chromene-6-carboxamide
CID 108748606
4-methyl-N-[3-(2-pyridin-3-yl-1,3-thiazol-4-yl)phenyl]benzenesulfonamide
CID 108784245
5-[[[4-(3-bromophenyl)-1,3-thiazol-2-yl]amino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 4616431
1-ethyl-3-[3-(2-pyridin-3-yl-1,3-thiazol-4-yl)phenyl]thiourea
CID 108784263
5-[[3-(3,4-dichlorophenyl)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168538500
3-[3-(2-pyridin-3-yl-1,3-thiazol-4-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169345812
2,3,4-trifluoro-N-[3-(2-pyridin-3-yl-1,3-thiazol-4-yl)phenyl]benzamide
CID 108748572
2-[3-(2-pyridin-3-yl-1,3-thiazol-4-yl)phenyl]isoindole-1,3-dione
CID 168518992
4-(3,4-difluorophenyl)-2-pyridin-3-yl-1,3-thiazole
CID 2800024
N-methyl-4-(4-pyridin-3-yl-1,3-thiazol-2-yl)aniline
CID 116965446

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-5-[[3-(2-pyridin-3-yl-1,3-thiazol-4-yl)anilino]methylidene]-1,3-dioxane-4,6-dione?
The IUPAC name of 2,2-dimethyl-5-[[3-(2-pyridin-3-yl-1,3-thiazol-4-yl)anilino]methylidene]-1,3-dioxane-4,6-dione (CID 168539982) is 2,2-dimethyl-5-[[3-(2-pyridin-3-yl-1,3-thiazol-4-yl)anilino]methylidene]-1,3-dioxane-4,6-dione.
What is the SMILES notation for 2,2-dimethyl-5-[[3-(2-pyridin-3-yl-1,3-thiazol-4-yl)anilino]methylidene]-1,3-dioxane-4,6-dione?
The canonical SMILES for 2,2-dimethyl-5-[[3-(2-pyridin-3-yl-1,3-thiazol-4-yl)anilino]methylidene]-1,3-dioxane-4,6-dione is CC1(C)OC(=O)C(=CNc2cccc(-c3csc(-c4cccnc4)n3)c2)C(=O)O1.
What is the InChIKey of 2,2-dimethyl-5-[[3-(2-pyridin-3-yl-1,3-thiazol-4-yl)anilino]methylidene]-1,3-dioxane-4,6-dione?
The InChIKey is DMGMLLQQTZQWOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O4S/c1-21(2)27-19(25)16(20(26)28-21)11-23-15-7-3-5-13(9-15)17-12-29-18(24-17)14-6-4-8-22-10-14/h3-12,23H,1-2H3.
What are the key properties of 2,2-dimethyl-5-[[3-(2-pyridin-3-yl-1,3-thiazol-4-yl)anilino]methylidene]-1,3-dioxane-4,6-dione?
2,2-dimethyl-5-[[3-(2-pyridin-3-yl-1,3-thiazol-4-yl)anilino]methylidene]-1,3-dioxane-4,6-dione has a molecular weight of 407.45 g/mol, XLogP of 4.00, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-5-[[3-(2-pyridin-3-yl-1,3-thiazol-4-yl)anilino]methylidene]-1,3-dioxane-4,6-dione is sourced from PubChem (CID 168539982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).