methyl 2-[5-bromo-3-[(Z)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]acetate

C16H13BrN2O3S2 — CID 126133272

IUPACmethyl 2-[5-bromo-3-[(Z)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]acetate
SMILESCOC(=O)Cn1cc(/C=C2\SC(=S)N(C)C2=O)c2cc(Br)ccc21
InChIInChI=1S/C16H13BrN2O3S2/c1-18-15(21)13(24-16(18)23)5-9-7-19(8-14(20)22-2)12-4-3-10(17)6-11(9)12/h3-7H,8H2,1-2H3/b13-5-
InChIKeyGJNLRQALADURBT-ACAGNQJTSA-N
MW425.33 g/mol
LogP3.41
Rot. Bonds3

About methyl 2-[5-bromo-3-[(Z)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]acetate

methyl 2-[5-bromo-3-[(Z)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]acetate (PubChem CID 126133272) has the molecular formula C16H13BrN2O3S2 and a molecular weight of 425.33 g/mol. Its IUPAC name is methyl 2-[5-bromo-3-[(Z)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[5-bromo-3-[(Z)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]acetate
PubChem CID126133272
Molecular FormulaC16H13BrN2O3S2
Molecular Weight425.33 g/mol
Exact Mass423.96
IUPAC Namemethyl 2-[5-bromo-3-[(Z)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]acetate
SMILESCOC(=O)Cn1cc(/C=C2\SC(=S)N(C)C2=O)c2cc(Br)ccc21
InChIInChI=1S/C16H13BrN2O3S2/c1-18-15(21)13(24-16(18)23)5-9-7-19(8-14(20)22-2)12-4-3-10(17)6-11(9)12/h3-7H,8H2,1-2H3/b13-5-
InChIKeyGJNLRQALADURBT-ACAGNQJTSA-N
XLogP3.41
TPSA51.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.33
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[5-bromo-3-[(Z)-(3-ethyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]acetate
CID 126144494
methyl 2-[5-bromo-3-[(Z)-(2,4-dioxo-3-phenyl-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]acetate
CID 126131299
(5Z)-5-[[5-bromo-1-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]indol-3-yl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126137644
(5Z)-5-[[5-bromo-1-[2-(4-methylphenoxy)ethyl]indol-3-yl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126141208
(5Z)-5-[[5-bromo-1-[(4-bromophenyl)methyl]indol-3-yl]methylidene]-3-(2-methoxyethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126154696
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
2-[5-bromo-3-[(Z)-[4-oxo-3-(pyridin-3-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]-N-(2-methoxyethyl)acetamide
CID 126141321
(5Z)-5-[[5-bromo-1-[(2-fluorophenyl)methyl]indol-3-yl]methylidene]-3-(2-methoxyethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126138706
2-[5-bromo-3-[(Z)-[3-(2-methylpropyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]-N-(2-methoxyethyl)acetamide
CID 126155093
(5Z)-5-[[5-bromo-1-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]indol-3-yl]methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126130717
2-[5-bromo-3-[(Z)-[4-oxo-3-(pyridin-3-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]-N-(3-methoxypropyl)acetamide
CID 126155078
ethyl (5Z)-5-[[5-bromo-1-(2-methoxy-2-oxoethyl)indol-3-yl]methylidene]-4-hydroxy-2-(4-methylphenyl)iminothiophene-3-carboxylate
CID 137124482

Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-bromo-3-[(Z)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]acetate?
The IUPAC name of methyl 2-[5-bromo-3-[(Z)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]acetate (CID 126133272) is methyl 2-[5-bromo-3-[(Z)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]acetate.
What is the SMILES notation for methyl 2-[5-bromo-3-[(Z)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]acetate?
The canonical SMILES for methyl 2-[5-bromo-3-[(Z)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]acetate is COC(=O)Cn1cc(/C=C2\SC(=S)N(C)C2=O)c2cc(Br)ccc21.
What is the InChIKey of methyl 2-[5-bromo-3-[(Z)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]acetate?
The InChIKey is GJNLRQALADURBT-ACAGNQJTSA-N. The full InChI is InChI=1S/C16H13BrN2O3S2/c1-18-15(21)13(24-16(18)23)5-9-7-19(8-14(20)22-2)12-4-3-10(17)6-11(9)12/h3-7H,8H2,1-2H3/b13-5-.
What are the key properties of methyl 2-[5-bromo-3-[(Z)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]acetate?
methyl 2-[5-bromo-3-[(Z)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]acetate has a molecular weight of 425.33 g/mol, XLogP of 3.41, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-bromo-3-[(Z)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]acetate is sourced from PubChem (CID 126133272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).