5-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-3-(3-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one

C18H12BrNO3S2 — CID 1203684

IUPAC5-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-3-(3-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCc1cccc(N2C(=O)C(=Cc3cc4c(cc3Br)OCO4)SC2=S)c1
InChIInChI=1S/C18H12BrNO3S2/c1-10-3-2-4-12(5-10)20-17(21)16(25-18(20)24)7-11-6-14-15(8-13(11)19)23-9-22-14/h2-8H,9H2,1H3
InChIKeyDAAJTUWYHZYVCP-UHFFFAOYSA-N
MW434.34 g/mol
LogP4.89
Rot. Bonds2

About 5-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-3-(3-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one

5-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-3-(3-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 1203684) has the molecular formula C18H12BrNO3S2 and a molecular weight of 434.34 g/mol. Its IUPAC name is 5-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-3-(3-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name5-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-3-(3-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID1203684
Molecular FormulaC18H12BrNO3S2
Molecular Weight434.34 g/mol
Exact Mass432.94
IUPAC Name5-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-3-(3-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCc1cccc(N2C(=O)C(=Cc3cc4c(cc3Br)OCO4)SC2=S)c1
InChIInChI=1S/C18H12BrNO3S2/c1-10-3-2-4-12(5-10)20-17(21)16(25-18(20)24)7-11-6-14-15(8-13(11)19)23-9-22-14/h2-8H,9H2,1H3
InChIKeyDAAJTUWYHZYVCP-UHFFFAOYSA-N
XLogP4.89
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.34
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

5-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-3-(4-fluorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1259691
(5Z)-5-[(2-hydroxyphenyl)methylidene]-3-(3-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 17384678
(5E)-5-[(2-hydroxyphenyl)methylidene]-3-(3-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 28922645
(5E)-5-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2253111
(5Z)-5-[(3-bromo-4-fluorophenyl)methylidene]-3-(3-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126350250
(5Z)-5-(furan-2-ylmethylidene)-3-(3-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2297106
3-(3-methylphenyl)-5-[(2-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1352673
5-(1,3-benzodioxol-5-ylmethylidene)-3-(3-chlorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1350731
(5E)-5-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2243824
3-benzyl-5-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3786456
5-[(6-methyl-1,3-benzodioxol-5-yl)methylidene]-3-(4-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2939296
3-(4-bromo-3-chlorophenyl)-5-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1284932

Frequently Asked Questions

What is the IUPAC name of 5-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-3-(3-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of 5-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-3-(3-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 1203684) is 5-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-3-(3-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for 5-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-3-(3-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for 5-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-3-(3-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one is Cc1cccc(N2C(=O)C(=Cc3cc4c(cc3Br)OCO4)SC2=S)c1.
What is the InChIKey of 5-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-3-(3-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is DAAJTUWYHZYVCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12BrNO3S2/c1-10-3-2-4-12(5-10)20-17(21)16(25-18(20)24)7-11-6-14-15(8-13(11)19)23-9-22-14/h2-8H,9H2,1H3.
What are the key properties of 5-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-3-(3-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
5-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-3-(3-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 434.34 g/mol, XLogP of 4.89, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-3-(3-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 1203684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).