1,3-bis[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]quinazoline-2,4-dione;sulfuryl dichloride

C20H20Cl2N4O6S — CID 121398249

IUPAC1,3-bis[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]quinazoline-2,4-dione;sulfuryl dichloride
SMILESCc1noc(C)c1Cn1c(=O)c2ccccc2n(Cc2c(C)noc2C)c1=O.O=S(=O)(Cl)Cl
InChIInChI=1S/C20H20N4O4.Cl2O2S/c1-11-16(13(3)27-21-11)9-23-18-8-6-5-7-15(18)19(25)24(20(23)26)10-17-12(2)22-28-14(17)4;1-5(2,3)4/h5-8H,9-10H2,1-4H3;
InChIKeyHAOIQMVPJBAKTI-UHFFFAOYSA-N
MW515.38 g/mol
LogP3.18
Rot. Bonds4

About 1,3-bis[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]quinazoline-2,4-dione;sulfuryl dichloride

1,3-bis[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]quinazoline-2,4-dione;sulfuryl dichloride (PubChem CID 121398249) has the molecular formula C20H20Cl2N4O6S and a molecular weight of 515.38 g/mol. Its IUPAC name is 1,3-bis[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]quinazoline-2,4-dione;sulfuryl dichloride.

Molecular Properties

Compound Name1,3-bis[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]quinazoline-2,4-dione;sulfuryl dichloride
PubChem CID121398249
Molecular FormulaC20H20Cl2N4O6S
Molecular Weight515.38 g/mol
Exact Mass514.05
IUPAC Name1,3-bis[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]quinazoline-2,4-dione;sulfuryl dichloride
SMILESCc1noc(C)c1Cn1c(=O)c2ccccc2n(Cc2c(C)noc2C)c1=O.O=S(=O)(Cl)Cl
InChIInChI=1S/C20H20N4O4.Cl2O2S/c1-11-16(13(3)27-21-11)9-23-18-8-6-5-7-15(18)19(25)24(20(23)26)10-17-12(2)22-28-14(17)4;1-5(2,3)4/h5-8H,9-10H2,1-4H3;
InChIKeyHAOIQMVPJBAKTI-UHFFFAOYSA-N
XLogP3.18
TPSA130.20 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.38
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 1,3-bis[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]quinazoline-2,4-dione;sulfuryl dichloride?
The IUPAC name of 1,3-bis[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]quinazoline-2,4-dione;sulfuryl dichloride (CID 121398249) is 1,3-bis[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]quinazoline-2,4-dione;sulfuryl dichloride.
What is the SMILES notation for 1,3-bis[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]quinazoline-2,4-dione;sulfuryl dichloride?
The canonical SMILES for 1,3-bis[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]quinazoline-2,4-dione;sulfuryl dichloride is Cc1noc(C)c1Cn1c(=O)c2ccccc2n(Cc2c(C)noc2C)c1=O.O=S(=O)(Cl)Cl.
What is the InChIKey of 1,3-bis[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]quinazoline-2,4-dione;sulfuryl dichloride?
The InChIKey is HAOIQMVPJBAKTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O4.Cl2O2S/c1-11-16(13(3)27-21-11)9-23-18-8-6-5-7-15(18)19(25)24(20(23)26)10-17-12(2)22-28-14(17)4;1-5(2,3)4/h5-8H,9-10H2,1-4H3;.
What are the key properties of 1,3-bis[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]quinazoline-2,4-dione;sulfuryl dichloride?
1,3-bis[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]quinazoline-2,4-dione;sulfuryl dichloride has a molecular weight of 515.38 g/mol, XLogP of 3.18, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]quinazoline-2,4-dione;sulfuryl dichloride is sourced from PubChem (CID 121398249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).