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

C20H17ClN2O5S — CID 15054938

IUPAC5-(2-chloroacetyl)-1,3-bis(2-methoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCOc1ccccc1N1C(=O)C(C(=O)CCl)C(=O)N(c2ccccc2OC)C1=S
InChIInChI=1S/C20H17ClN2O5S/c1-27-15-9-5-3-7-12(15)22-18(25)17(14(24)11-21)19(26)23(20(22)29)13-8-4-6-10-16(13)28-2/h3-10,17H,11H2,1-2H3
InChIKeyVTTDQFSUDOUVAU-UHFFFAOYSA-N
MW432.89 g/mol
LogP2.79
Rot. Bonds6

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

5-(2-chloroacetyl)-1,3-bis(2-methoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 15054938) has the molecular formula C20H17ClN2O5S and a molecular weight of 432.89 g/mol. Its IUPAC name is 5-(2-chloroacetyl)-1,3-bis(2-methoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name5-(2-chloroacetyl)-1,3-bis(2-methoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID15054938
Molecular FormulaC20H17ClN2O5S
Molecular Weight432.89 g/mol
Exact Mass432.05
IUPAC Name5-(2-chloroacetyl)-1,3-bis(2-methoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCOc1ccccc1N1C(=O)C(C(=O)CCl)C(=O)N(c2ccccc2OC)C1=S
InChIInChI=1S/C20H17ClN2O5S/c1-27-15-9-5-3-7-12(15)22-18(25)17(14(24)11-21)19(26)23(20(22)29)13-8-4-6-10-16(13)28-2/h3-10,17H,11H2,1-2H3
InChIKeyVTTDQFSUDOUVAU-UHFFFAOYSA-N
XLogP2.79
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.89
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

(5R)-5-acetyl-1-(2-methoxyphenyl)-1,3-diazinane-2,4,6-trione
CID 98095450
(1S,2R,3S,7S,8S,9R,10S,14R)-5,12-bis(2-methoxyphenyl)-5,12-diazapentacyclo[7.5.2.02,8.03,7.010,14]hexadec-15-ene-4,6,11,13-tetrone
CID 124722645
2-(2-methoxyphenyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 2847719
1-(2-methoxyphenyl)-3,3-dimethyl-4-sulfanylidenequinolin-2-one
CID 14919324
(3aR,4R,7R,7aS)-2-(2-methoxyphenyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
CID 98198039
1-(2-methoxyphenyl)-3-(3-methoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2049348
ethyl (2S,6S,8S,12S)-4,10-bis(2-methoxyphenyl)-1,14-dimethyl-3,5,9,11-tetraoxo-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-13-carboxylate
CID 124766770
2-[(3S)-1-(2-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-N-phenylacetamide
CID 2215401
3-(2-methoxyphenyl)-5-(2-methylpropyl)imidazolidine-2,4-dione
CID 43558028
N-(4-hydroxyphenyl)-2-[3-(2-methoxyphenyl)-2,4-dioxo-1,3-thiazolidin-5-yl]acetamide
CID 43863889
(3S)-1-(2-methoxyphenyl)-3-propanoylpiperidin-2-one
CID 125450904
(5R,7aR)-2-(2-methoxyphenyl)-1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-5-carboxylic acid
CID 99864993

Frequently Asked Questions

What is the IUPAC name of 5-(2-chloroacetyl)-1,3-bis(2-methoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 5-(2-chloroacetyl)-1,3-bis(2-methoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 15054938) is 5-(2-chloroacetyl)-1,3-bis(2-methoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 5-(2-chloroacetyl)-1,3-bis(2-methoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 5-(2-chloroacetyl)-1,3-bis(2-methoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione is COc1ccccc1N1C(=O)C(C(=O)CCl)C(=O)N(c2ccccc2OC)C1=S.
What is the InChIKey of 5-(2-chloroacetyl)-1,3-bis(2-methoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is VTTDQFSUDOUVAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN2O5S/c1-27-15-9-5-3-7-12(15)22-18(25)17(14(24)11-21)19(26)23(20(22)29)13-8-4-6-10-16(13)28-2/h3-10,17H,11H2,1-2H3.
What are the key properties of 5-(2-chloroacetyl)-1,3-bis(2-methoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
5-(2-chloroacetyl)-1,3-bis(2-methoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 432.89 g/mol, XLogP of 2.79, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-chloroacetyl)-1,3-bis(2-methoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 15054938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).