(5Z)-5-[(3-bromophenyl)methylidene]-3-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-2-sulfanylidene-1,3-thiazolidin-4-one

C17H10BrN3O3S3 — CID 6526217

IUPAC(5Z)-5-[(3-bromophenyl)methylidene]-3-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1/C(=C/c2cccc(Br)c2)SC(=S)N1NC1=NS(=O)(=O)c2ccccc21
InChIInChI=1S/C17H10BrN3O3S3/c18-11-5-3-4-10(8-11)9-13-16(22)21(17(25)26-13)19-15-12-6-1-2-7-14(12)27(23,24)20-15/h1-9H,(H,19,20)/b13-9-
InChIKeyIHWITLYVPLXXQV-LCYFTJDESA-N
MW480.39 g/mol
LogP3.30
Rot. Bonds2

About (5Z)-5-[(3-bromophenyl)methylidene]-3-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-5-[(3-bromophenyl)methylidene]-3-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 6526217) has the molecular formula C17H10BrN3O3S3 and a molecular weight of 480.39 g/mol. Its IUPAC name is (5Z)-5-[(3-bromophenyl)methylidene]-3-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-[(3-bromophenyl)methylidene]-3-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID6526217
Molecular FormulaC17H10BrN3O3S3
Molecular Weight480.39 g/mol
Exact Mass478.91
IUPAC Name(5Z)-5-[(3-bromophenyl)methylidene]-3-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1/C(=C/c2cccc(Br)c2)SC(=S)N1NC1=NS(=O)(=O)c2ccccc21
InChIInChI=1S/C17H10BrN3O3S3/c18-11-5-3-4-10(8-11)9-13-16(22)21(17(25)26-13)19-15-12-6-1-2-7-14(12)27(23,24)20-15/h1-9H,(H,19,20)/b13-9-
InChIKeyIHWITLYVPLXXQV-LCYFTJDESA-N
XLogP3.30
TPSA78.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.39
LogP ≤ 53.30
H-Bond Donors ≤ 51
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

(5Z)-3-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-5-[(4-methylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6012686
3-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-5-[(4-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 5140340
5-[(3-bromophenyl)methylidene]-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1351655
5-[(3-bromophenyl)methylidene]-3-[(1,3-dioxoisoindol-2-yl)methyl]-1,3-thiazolidine-2,4-dione
CID 157010850
(5Z)-5-[(3-bromophenyl)methylidene]-3-(2-ethylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6528349
N-[(5E)-5-[(3-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]adamantane-1-carboxamide
CID 124555593
3-[(5E)-5-[(3-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
CID 1201123
4-[(5Z)-5-[(3-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2-methylphenyl)butanamide
CID 16630098
5-[(3-bromophenyl)methylidene]-3-(2,5-dimethylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4515055
(5E)-5-benzylidene-3-[(3-bromoanilino)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 5285221
5-[(3-bromophenyl)methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3113860
methyl 4-[5-[(3-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate
CID 1323739

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(3-bromophenyl)methylidene]-3-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-5-[(3-bromophenyl)methylidene]-3-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 6526217) is (5Z)-5-[(3-bromophenyl)methylidene]-3-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-5-[(3-bromophenyl)methylidene]-3-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-5-[(3-bromophenyl)methylidene]-3-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-2-sulfanylidene-1,3-thiazolidin-4-one is O=C1/C(=C/c2cccc(Br)c2)SC(=S)N1NC1=NS(=O)(=O)c2ccccc21.
What is the InChIKey of (5Z)-5-[(3-bromophenyl)methylidene]-3-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is IHWITLYVPLXXQV-LCYFTJDESA-N. The full InChI is InChI=1S/C17H10BrN3O3S3/c18-11-5-3-4-10(8-11)9-13-16(22)21(17(25)26-13)19-15-12-6-1-2-7-14(12)27(23,24)20-15/h1-9H,(H,19,20)/b13-9-.
What are the key properties of (5Z)-5-[(3-bromophenyl)methylidene]-3-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-2-sulfanylidene-1,3-thiazolidin-4-one?
(5Z)-5-[(3-bromophenyl)methylidene]-3-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 480.39 g/mol, XLogP of 3.30, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(3-bromophenyl)methylidene]-3-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 6526217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).