methyl 3-[[5-[(5-bromofuran-2-yl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate

C17H13BrN2O4S — CID 4643100

IUPACmethyl 3-[[5-[(5-bromofuran-2-yl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
SMILESCOC(=O)c1cccc(/N=C2\SC(=Cc3ccc(Br)o3)C(=O)N2C)c1
InChIInChI=1S/C17H13BrN2O4S/c1-20-15(21)13(9-12-6-7-14(18)24-12)25-17(20)19-11-5-3-4-10(8-11)16(22)23-2/h3-9H,1-2H3/b13-9?,19-17-
InChIKeyLNTKCOLAXWAXRN-GEZYCLBNSA-N
MW421.27 g/mol
LogP4.06
Rot. Bonds3

About methyl 3-[[5-[(5-bromofuran-2-yl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate

methyl 3-[[5-[(5-bromofuran-2-yl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate (PubChem CID 4643100) has the molecular formula C17H13BrN2O4S and a molecular weight of 421.27 g/mol. Its IUPAC name is methyl 3-[[5-[(5-bromofuran-2-yl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[5-[(5-bromofuran-2-yl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
PubChem CID4643100
Molecular FormulaC17H13BrN2O4S
Molecular Weight421.27 g/mol
Exact Mass419.98
IUPAC Namemethyl 3-[[5-[(5-bromofuran-2-yl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
SMILESCOC(=O)c1cccc(/N=C2\SC(=Cc3ccc(Br)o3)C(=O)N2C)c1
InChIInChI=1S/C17H13BrN2O4S/c1-20-15(21)13(9-12-6-7-14(18)24-12)25-17(20)19-11-5-3-4-10(8-11)16(22)23-2/h3-9H,1-2H3/b13-9?,19-17-
InChIKeyLNTKCOLAXWAXRN-GEZYCLBNSA-N
XLogP4.06
TPSA72.11 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.27
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl 3-[[5-[(5-bromofuran-2-yl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate with MolForge

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Related Compounds

methyl 3-[[5-[(4,5-dibromofuran-2-yl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 4035115
methyl 3-[[5-[(4-bromophenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 3998674
(5E)-5-[(5-bromofuran-2-yl)methylidene]-3-methyl-2-(3-methylsulfanylphenyl)imino-1,3-thiazolidin-4-one
CID 9485439
methyl 4-[[(5E)-3-methyl-5-[(5-methylfuran-2-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 9485316
methyl 3-[[5-[[1-(2-methoxy-2-oxoethyl)indol-3-yl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 5036209
propyl 3-[5-[[2-(3-ethoxycarbonylphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate
CID 5240678
3-[[(5E)-5-(furan-2-ylmethylidene)-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 6023947
methyl 3-[[3-methyl-4-oxo-5-[(4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 3690645
methyl 3-[[5-[(3-methoxy-4-propan-2-yloxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 3439838
methyl 3-[[5-[[5-chloro-2-[(3-chlorophenyl)methoxy]phenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 3353155
methyl 4-[[(5E)-3-methyl-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 6208319
methyl 4-[[(5E)-3-methyl-5-[[5-(2-methyl-3-nitrophenyl)furan-2-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 126173878

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[5-[(5-bromofuran-2-yl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate?
The IUPAC name of methyl 3-[[5-[(5-bromofuran-2-yl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate (CID 4643100) is methyl 3-[[5-[(5-bromofuran-2-yl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate.
What is the SMILES notation for methyl 3-[[5-[(5-bromofuran-2-yl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate?
The canonical SMILES for methyl 3-[[5-[(5-bromofuran-2-yl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate is COC(=O)c1cccc(/N=C2\SC(=Cc3ccc(Br)o3)C(=O)N2C)c1.
What is the InChIKey of methyl 3-[[5-[(5-bromofuran-2-yl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate?
The InChIKey is LNTKCOLAXWAXRN-GEZYCLBNSA-N. The full InChI is InChI=1S/C17H13BrN2O4S/c1-20-15(21)13(9-12-6-7-14(18)24-12)25-17(20)19-11-5-3-4-10(8-11)16(22)23-2/h3-9H,1-2H3/b13-9?,19-17-.
What are the key properties of methyl 3-[[5-[(5-bromofuran-2-yl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate?
methyl 3-[[5-[(5-bromofuran-2-yl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate has a molecular weight of 421.27 g/mol, XLogP of 4.06, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[5-[(5-bromofuran-2-yl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate is sourced from PubChem (CID 4643100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).