5-(2-chloroacetyl)-1,3-diphenyl-2-sulfanylidene-1,3-diazinane-4,6-dione

C18H13ClN2O3S — CID 15054936

IUPAC5-(2-chloroacetyl)-1,3-diphenyl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESO=C(CCl)C1C(=O)N(c2ccccc2)C(=S)N(c2ccccc2)C1=O
InChIInChI=1S/C18H13ClN2O3S/c19-11-14(22)15-16(23)20(12-7-3-1-4-8-12)18(25)21(17(15)24)13-9-5-2-6-10-13/h1-10,15H,11H2
InChIKeyGBAJKTSSDWTLJJ-UHFFFAOYSA-N
MW372.83 g/mol
LogP2.78
Rot. Bonds4

About 5-(2-chloroacetyl)-1,3-diphenyl-2-sulfanylidene-1,3-diazinane-4,6-dione

5-(2-chloroacetyl)-1,3-diphenyl-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 15054936) has the molecular formula C18H13ClN2O3S and a molecular weight of 372.83 g/mol. Its IUPAC name is 5-(2-chloroacetyl)-1,3-diphenyl-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name5-(2-chloroacetyl)-1,3-diphenyl-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID15054936
Molecular FormulaC18H13ClN2O3S
Molecular Weight372.83 g/mol
Exact Mass372.03
IUPAC Name5-(2-chloroacetyl)-1,3-diphenyl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESO=C(CCl)C1C(=O)N(c2ccccc2)C(=S)N(c2ccccc2)C1=O
InChIInChI=1S/C18H13ClN2O3S/c19-11-14(22)15-16(23)20(12-7-3-1-4-8-12)18(25)21(17(15)24)13-9-5-2-6-10-13/h1-10,15H,11H2
InChIKeyGBAJKTSSDWTLJJ-UHFFFAOYSA-N
XLogP2.78
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.83
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

5-(2-chloroacetyl)-1,3-bis(2-methoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 15054938
2-[(4S)-5-oxo-1,3-diphenyl-2-sulfanylideneimidazolidin-4-yl]acetate
CID 6939094
(5S)-1-methyl-5-(2-oxopropyl)-3-phenyl-2-sulfanylideneimidazolidin-4-one
CID 172524175
2-(4-oxo-3-phenyl-2-sulfanylidene-1,3-oxazolidin-5-yl)acetic acid
CID 19011138
2-chloro-1-[(2R)-1-phenylazetidin-2-yl]ethanone
CID 164769489
2-[(4R)-3-(2-methylpropyl)-5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-yl]acetic acid
CID 51469362
3-[(5S)-4-oxo-3-phenyl-5-propan-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide
CID 101436550
CID 6331201
CID 6331201
4-butanoyl-1,2-diphenylpyrazolidine-3,5-dione
CID 69247238
(6S,7aR)-6-hydroxy-2-phenyl-3-sulfanylidene-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-1-one
CID 738312
5-[[(5-methyl-1,3,4-thiadiazol-2-yl)amino]methyl]-1,3-diphenyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 11004386
(5R)-1-benzyl-5-(4-methylphenyl)-3-phenyl-2-sulfanylideneimidazolidin-4-one
CID 35674628

Frequently Asked Questions

What is the IUPAC name of 5-(2-chloroacetyl)-1,3-diphenyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 5-(2-chloroacetyl)-1,3-diphenyl-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 15054936) is 5-(2-chloroacetyl)-1,3-diphenyl-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 5-(2-chloroacetyl)-1,3-diphenyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 5-(2-chloroacetyl)-1,3-diphenyl-2-sulfanylidene-1,3-diazinane-4,6-dione is O=C(CCl)C1C(=O)N(c2ccccc2)C(=S)N(c2ccccc2)C1=O.
What is the InChIKey of 5-(2-chloroacetyl)-1,3-diphenyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is GBAJKTSSDWTLJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClN2O3S/c19-11-14(22)15-16(23)20(12-7-3-1-4-8-12)18(25)21(17(15)24)13-9-5-2-6-10-13/h1-10,15H,11H2.
What are the key properties of 5-(2-chloroacetyl)-1,3-diphenyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
5-(2-chloroacetyl)-1,3-diphenyl-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 372.83 g/mol, XLogP of 2.78, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-chloroacetyl)-1,3-diphenyl-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 15054936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).