5-[(5Z)-3-methyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione

C16H12N4O3S3 — CID 3091163

IUPAC5-[(5Z)-3-methyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCN1/C(=c2/sc(=C3C(=O)NC(=S)NC3=O)n(C)c2=O)Sc2ccccc21
InChIInChI=1S/C16H12N4O3S3/c1-19-7-5-3-4-6-8(7)25-15(19)10-13(23)20(2)14(26-10)9-11(21)17-16(24)18-12(9)22/h3-6H,1-2H3,(H2,17,18,21,22,24)/b15-10-
InChIKeyCDMAINRKWRLVMM-GDNBJRDFSA-N
MW404.50 g/mol
LogP-0.56
Rot. Bonds

About 5-[(5Z)-3-methyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione

5-[(5Z)-3-methyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 3091163) has the molecular formula C16H12N4O3S3 and a molecular weight of 404.50 g/mol. Its IUPAC name is 5-[(5Z)-3-methyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name5-[(5Z)-3-methyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID3091163
Molecular FormulaC16H12N4O3S3
Molecular Weight404.50 g/mol
Exact Mass404.01
IUPAC Name5-[(5Z)-3-methyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCN1/C(=c2/sc(=C3C(=O)NC(=S)NC3=O)n(C)c2=O)Sc2ccccc21
InChIInChI=1S/C16H12N4O3S3/c1-19-7-5-3-4-6-8(7)25-15(19)10-13(23)20(2)14(26-10)9-11(21)17-16(24)18-12(9)22/h3-6H,1-2H3,(H2,17,18,21,22,24)/b15-10-
InChIKeyCDMAINRKWRLVMM-GDNBJRDFSA-N
XLogP-0.56
TPSA83.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.50
LogP ≤ 5-0.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(5Z)-3-methyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 5-[(5Z)-3-methyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 3091163) is 5-[(5Z)-3-methyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 5-[(5Z)-3-methyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 5-[(5Z)-3-methyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is CN1/C(=c2/sc(=C3C(=O)NC(=S)NC3=O)n(C)c2=O)Sc2ccccc21.
What is the InChIKey of 5-[(5Z)-3-methyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is CDMAINRKWRLVMM-GDNBJRDFSA-N. The full InChI is InChI=1S/C16H12N4O3S3/c1-19-7-5-3-4-6-8(7)25-15(19)10-13(23)20(2)14(26-10)9-11(21)17-16(24)18-12(9)22/h3-6H,1-2H3,(H2,17,18,21,22,24)/b15-10-.
What are the key properties of 5-[(5Z)-3-methyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
5-[(5Z)-3-methyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 404.50 g/mol, XLogP of -0.56, 0 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5Z)-3-methyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 3091163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).