1-(4-chlorophenyl)-5-(2-naphthalen-2-yl-2-oxoethylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione

C22H13ClN2O3S — CID 91600411

IUPAC1-(4-chlorophenyl)-5-(2-naphthalen-2-yl-2-oxoethylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESO=C1NC(=S)N(c2ccc(Cl)cc2)C(=O)C1=CC(=O)c1ccc2ccccc2c1
InChIInChI=1S/C22H13ClN2O3S/c23-16-7-9-17(10-8-16)25-21(28)18(20(27)24-22(25)29)12-19(26)15-6-5-13-3-1-2-4-14(13)11-15/h1-12H,(H,24,27,29)
InChIKeyYYJWMFUJIBBSTI-UHFFFAOYSA-N
MW420.88 g/mol
LogP4.05
Rot. Bonds3

About 1-(4-chlorophenyl)-5-(2-naphthalen-2-yl-2-oxoethylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione

1-(4-chlorophenyl)-5-(2-naphthalen-2-yl-2-oxoethylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 91600411) has the molecular formula C22H13ClN2O3S and a molecular weight of 420.88 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-5-(2-naphthalen-2-yl-2-oxoethylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name1-(4-chlorophenyl)-5-(2-naphthalen-2-yl-2-oxoethylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID91600411
Molecular FormulaC22H13ClN2O3S
Molecular Weight420.88 g/mol
Exact Mass420.03
IUPAC Name1-(4-chlorophenyl)-5-(2-naphthalen-2-yl-2-oxoethylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESO=C1NC(=S)N(c2ccc(Cl)cc2)C(=O)C1=CC(=O)c1ccc2ccccc2c1
InChIInChI=1S/C22H13ClN2O3S/c23-16-7-9-17(10-8-16)25-21(28)18(20(27)24-22(25)29)12-19(26)15-6-5-13-3-1-2-4-14(13)11-15/h1-12H,(H,24,27,29)
InChIKeyYYJWMFUJIBBSTI-UHFFFAOYSA-N
XLogP4.05
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.88
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

1-(4-chlorophenyl)-5-[2-(4-nitrophenyl)-2-oxoethylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 91083541
5-benzylidene-1-(4-chlorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 90781377
N-[4-[2-[4,6-dioxo-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinan-5-ylidene]acetyl]phenyl]acetamide
CID 90822993
1-(4-chlorophenyl)-5-(quinolin-3-ylmethylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 90991425
methyl 4-[(E)-[1-(4-chlorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]benzoate
CID 1356621
1-(4-chlorophenyl)-5-[(2,6-dichlorophenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 90957087
1-(4-chlorophenyl)-5-[(3,5-dichloro-4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 91598378
1-(4-chlorophenyl)-5-[[4-(2-phenylethenyl)phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 91453424
(5Z)-5-[(4-chlorophenyl)methylidene]-1-(4-methoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 7341071
1-(4-chlorophenyl)-5-[(2-methylindazol-3-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 91329133
5-[[4-(4-chlorophenoxy)phenyl]methylidene]-1-(4-chlorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 90934280
2-[3-[[1-(4-chlorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]phenoxy]acetic acid
CID 91568056

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-5-(2-naphthalen-2-yl-2-oxoethylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 1-(4-chlorophenyl)-5-(2-naphthalen-2-yl-2-oxoethylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 91600411) is 1-(4-chlorophenyl)-5-(2-naphthalen-2-yl-2-oxoethylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 1-(4-chlorophenyl)-5-(2-naphthalen-2-yl-2-oxoethylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 1-(4-chlorophenyl)-5-(2-naphthalen-2-yl-2-oxoethylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione is O=C1NC(=S)N(c2ccc(Cl)cc2)C(=O)C1=CC(=O)c1ccc2ccccc2c1.
What is the InChIKey of 1-(4-chlorophenyl)-5-(2-naphthalen-2-yl-2-oxoethylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is YYJWMFUJIBBSTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13ClN2O3S/c23-16-7-9-17(10-8-16)25-21(28)18(20(27)24-22(25)29)12-19(26)15-6-5-13-3-1-2-4-14(13)11-15/h1-12H,(H,24,27,29).
What are the key properties of 1-(4-chlorophenyl)-5-(2-naphthalen-2-yl-2-oxoethylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione?
1-(4-chlorophenyl)-5-(2-naphthalen-2-yl-2-oxoethylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 420.88 g/mol, XLogP of 4.05, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-5-(2-naphthalen-2-yl-2-oxoethylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 91600411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).