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

C16H13BrN2O4S — CID 4616431

IUPAC5-[[[4-(3-bromophenyl)-1,3-thiazol-2-yl]amino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C(=CNc2nc(-c3cccc(Br)c3)cs2)C(=O)O1
InChIInChI=1S/C16H13BrN2O4S/c1-16(2)22-13(20)11(14(21)23-16)7-18-15-19-12(8-24-15)9-4-3-5-10(17)6-9/h3-8H,1-2H3,(H,18,19)
InChIKeyXSAMKZFPLITDQM-UHFFFAOYSA-N
MW409.26 g/mol
LogP3.70
Rot. Bonds3

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

5-[[[4-(3-bromophenyl)-1,3-thiazol-2-yl]amino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione (PubChem CID 4616431) has the molecular formula C16H13BrN2O4S and a molecular weight of 409.26 g/mol. Its IUPAC name is 5-[[[4-(3-bromophenyl)-1,3-thiazol-2-yl]amino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name5-[[[4-(3-bromophenyl)-1,3-thiazol-2-yl]amino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
PubChem CID4616431
Molecular FormulaC16H13BrN2O4S
Molecular Weight409.26 g/mol
Exact Mass407.98
IUPAC Name5-[[[4-(3-bromophenyl)-1,3-thiazol-2-yl]amino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C(=CNc2nc(-c3cccc(Br)c3)cs2)C(=O)O1
InChIInChI=1S/C16H13BrN2O4S/c1-16(2)22-13(20)11(14(21)23-16)7-18-15-19-12(8-24-15)9-4-3-5-10(17)6-9/h3-8H,1-2H3,(H,18,19)
InChIKeyXSAMKZFPLITDQM-UHFFFAOYSA-N
XLogP3.70
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.26
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
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2,2-dimethyl-5-[[3-(2-pyridin-3-yl-1,3-thiazol-4-yl)anilino]methylidene]-1,3-dioxane-4,6-dione
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CID 119264520
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CID 155026659
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N-[4-(3-bromophenyl)-1,3-thiazol-2-yl]thiophene-2-carboxamide
CID 1179161
2-bromo-N-[4-(3-bromophenyl)-1,3-thiazol-2-yl]benzamide
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Frequently Asked Questions

What is the IUPAC name of 5-[[[4-(3-bromophenyl)-1,3-thiazol-2-yl]amino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The IUPAC name of 5-[[[4-(3-bromophenyl)-1,3-thiazol-2-yl]amino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione (CID 4616431) is 5-[[[4-(3-bromophenyl)-1,3-thiazol-2-yl]amino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione.
What is the SMILES notation for 5-[[[4-(3-bromophenyl)-1,3-thiazol-2-yl]amino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The canonical SMILES for 5-[[[4-(3-bromophenyl)-1,3-thiazol-2-yl]amino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione is CC1(C)OC(=O)C(=CNc2nc(-c3cccc(Br)c3)cs2)C(=O)O1.
What is the InChIKey of 5-[[[4-(3-bromophenyl)-1,3-thiazol-2-yl]amino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The InChIKey is XSAMKZFPLITDQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrN2O4S/c1-16(2)22-13(20)11(14(21)23-16)7-18-15-19-12(8-24-15)9-4-3-5-10(17)6-9/h3-8H,1-2H3,(H,18,19).
What are the key properties of 5-[[[4-(3-bromophenyl)-1,3-thiazol-2-yl]amino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
5-[[[4-(3-bromophenyl)-1,3-thiazol-2-yl]amino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione has a molecular weight of 409.26 g/mol, XLogP of 3.70, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[[4-(3-bromophenyl)-1,3-thiazol-2-yl]amino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione is sourced from PubChem (CID 4616431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).