1-(4-chlorophenyl)-5-[(2-methylindazol-3-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione

C19H13ClN4O2S — CID 91329133

IUPAC1-(4-chlorophenyl)-5-[(2-methylindazol-3-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCn1nc2ccccc2c1C=C1C(=O)NC(=S)N(c2ccc(Cl)cc2)C1=O
InChIInChI=1S/C19H13ClN4O2S/c1-23-16(13-4-2-3-5-15(13)22-23)10-14-17(25)21-19(27)24(18(14)26)12-8-6-11(20)7-9-12/h2-10H,1H3,(H,21,25,27)
InChIKeyXVTDJZGGDMHBAO-UHFFFAOYSA-N
MW396.86 g/mol
LogP3.06
Rot. Bonds2

About 1-(4-chlorophenyl)-5-[(2-methylindazol-3-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione

1-(4-chlorophenyl)-5-[(2-methylindazol-3-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 91329133) has the molecular formula C19H13ClN4O2S and a molecular weight of 396.86 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-5-[(2-methylindazol-3-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name1-(4-chlorophenyl)-5-[(2-methylindazol-3-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID91329133
Molecular FormulaC19H13ClN4O2S
Molecular Weight396.86 g/mol
Exact Mass396.04
IUPAC Name1-(4-chlorophenyl)-5-[(2-methylindazol-3-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCn1nc2ccccc2c1C=C1C(=O)NC(=S)N(c2ccc(Cl)cc2)C1=O
InChIInChI=1S/C19H13ClN4O2S/c1-23-16(13-4-2-3-5-15(13)22-23)10-14-17(25)21-19(27)24(18(14)26)12-8-6-11(20)7-9-12/h2-10H,1H3,(H,21,25,27)
InChIKeyXVTDJZGGDMHBAO-UHFFFAOYSA-N
XLogP3.06
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.86
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

5-benzylidene-1-(4-chlorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 90781377
1-(4-chlorophenyl)-5-[(2,5-dimethylpyrazol-3-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 91502580
1-(4-chlorophenyl)-5-[(1-methylindol-3-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 3728484
1-(4-chlorophenyl)-5-[(3-methylimidazol-4-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 91044230
5-[(2-methylindazol-3-yl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 91083750
1-(4-chlorophenyl)-5-(quinolin-3-ylmethylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 90991425
1-(4-chlorophenyl)-5-[(2,6-dichlorophenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 90957087
1-(4-chlorophenyl)-5-[[4-(2-phenylethenyl)phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 91453424
1-(4-chlorophenyl)-5-[(1-methyl-2-phenoxyindol-3-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 91382443
1-(4-chlorophenyl)-5-[[5-[(2-chlorophenyl)methylsulfanyl]-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 91038086
5-[[5-(3-chlorophenoxy)-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylidene]-1-(4-chlorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 90700790
(5Z)-1-(4-chlorophenyl)-5-(furan-2-ylmethylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 867946

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-5-[(2-methylindazol-3-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 1-(4-chlorophenyl)-5-[(2-methylindazol-3-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 91329133) is 1-(4-chlorophenyl)-5-[(2-methylindazol-3-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 1-(4-chlorophenyl)-5-[(2-methylindazol-3-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 1-(4-chlorophenyl)-5-[(2-methylindazol-3-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is Cn1nc2ccccc2c1C=C1C(=O)NC(=S)N(c2ccc(Cl)cc2)C1=O.
What is the InChIKey of 1-(4-chlorophenyl)-5-[(2-methylindazol-3-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is XVTDJZGGDMHBAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13ClN4O2S/c1-23-16(13-4-2-3-5-15(13)22-23)10-14-17(25)21-19(27)24(18(14)26)12-8-6-11(20)7-9-12/h2-10H,1H3,(H,21,25,27).
What are the key properties of 1-(4-chlorophenyl)-5-[(2-methylindazol-3-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
1-(4-chlorophenyl)-5-[(2-methylindazol-3-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 396.86 g/mol, XLogP of 3.06, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-5-[(2-methylindazol-3-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 91329133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).