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

C18H13N3O3S3 — CID 6012686

IUPAC(5Z)-3-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-5-[(4-methylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCc1ccc(/C=C2\SC(=S)N(NC3=NS(=O)(=O)c4ccccc43)C2=O)cc1
InChIInChI=1S/C18H13N3O3S3/c1-11-6-8-12(9-7-11)10-14-17(22)21(18(25)26-14)19-16-13-4-2-3-5-15(13)27(23,24)20-16/h2-10H,1H3,(H,19,20)/b14-10-
InChIKeyYSGSLRWJAWWOPB-UVTDQMKNSA-N
MW415.52 g/mol
LogP2.85
Rot. Bonds2

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

(5Z)-3-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-5-[(4-methylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 6012686) has the molecular formula C18H13N3O3S3 and a molecular weight of 415.52 g/mol. Its IUPAC name is (5Z)-3-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-5-[(4-methylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-3-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-5-[(4-methylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID6012686
Molecular FormulaC18H13N3O3S3
Molecular Weight415.52 g/mol
Exact Mass415.01
IUPAC Name(5Z)-3-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-5-[(4-methylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCc1ccc(/C=C2\SC(=S)N(NC3=NS(=O)(=O)c4ccccc43)C2=O)cc1
InChIInChI=1S/C18H13N3O3S3/c1-11-6-8-12(9-7-11)10-14-17(22)21(18(25)26-14)19-16-13-4-2-3-5-15(13)27(23,24)20-16/h2-10H,1H3,(H,19,20)/b14-10-
InChIKeyYSGSLRWJAWWOPB-UVTDQMKNSA-N
XLogP2.85
TPSA78.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.52
LogP ≤ 52.85
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

3-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-5-[(4-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 5140340
(5Z)-5-[(3-bromophenyl)methylidene]-3-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6526217
N-[(5Z)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
CID 1498764
N-[(5E)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide
CID 1358597
N-(2,5-dimethylpyrrol-1-yl)-1,1-dioxo-1,2-benzothiazol-3-amine
CID 79107428
(5E)-3-methyl-5-[(4-methylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1227392
(5Z)-3-anilino-5-[(4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2261034
3-anilino-5-[(4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1366182
3-anilino-5-[(4-fluorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1202554
(5Z)-3-amino-5-[(4-methylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6264224
N-[(5E)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanamide
CID 122712891
N-[5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pyridine-3-carboxamide
CID 2788640

Frequently Asked Questions

What is the IUPAC name of (5Z)-3-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-5-[(4-methylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-3-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-5-[(4-methylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 6012686) is (5Z)-3-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-5-[(4-methylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-3-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-5-[(4-methylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-3-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-5-[(4-methylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is Cc1ccc(/C=C2\SC(=S)N(NC3=NS(=O)(=O)c4ccccc43)C2=O)cc1.
What is the InChIKey of (5Z)-3-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-5-[(4-methylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is YSGSLRWJAWWOPB-UVTDQMKNSA-N. The full InChI is InChI=1S/C18H13N3O3S3/c1-11-6-8-12(9-7-11)10-14-17(22)21(18(25)26-14)19-16-13-4-2-3-5-15(13)27(23,24)20-16/h2-10H,1H3,(H,19,20)/b14-10-.
What are the key properties of (5Z)-3-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-5-[(4-methylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
(5Z)-3-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-5-[(4-methylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 415.52 g/mol, XLogP of 2.85, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-3-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-5-[(4-methylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 6012686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).