4-(cyclobutylmethyl)-2-(3-methylsulfanylphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one

C19H20N2O3S2 — CID 72721890

IUPAC4-(cyclobutylmethyl)-2-(3-methylsulfanylphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one
SMILESCSc1cccc(N2C(=O)N(CC3CCC3)c3ccccc3S2(=O)=O)c1
InChIInChI=1S/C19H20N2O3S2/c1-25-16-9-5-8-15(12-16)21-19(22)20(13-14-6-4-7-14)17-10-2-3-11-18(17)26(21,23)24/h2-3,5,8-12,14H,4,6-7,13H2,1H3
InChIKeyFNFIMNKMQUYOCM-UHFFFAOYSA-N
MW388.51 g/mol
LogP4.34
Rot. Bonds4

About 4-(cyclobutylmethyl)-2-(3-methylsulfanylphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one

4-(cyclobutylmethyl)-2-(3-methylsulfanylphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one (PubChem CID 72721890) has the molecular formula C19H20N2O3S2 and a molecular weight of 388.51 g/mol. Its IUPAC name is 4-(cyclobutylmethyl)-2-(3-methylsulfanylphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one.

Molecular Properties

Compound Name4-(cyclobutylmethyl)-2-(3-methylsulfanylphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one
PubChem CID72721890
Molecular FormulaC19H20N2O3S2
Molecular Weight388.51 g/mol
Exact Mass388.09
IUPAC Name4-(cyclobutylmethyl)-2-(3-methylsulfanylphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one
SMILESCSc1cccc(N2C(=O)N(CC3CCC3)c3ccccc3S2(=O)=O)c1
InChIInChI=1S/C19H20N2O3S2/c1-25-16-9-5-8-15(12-16)21-19(22)20(13-14-6-4-7-14)17-10-2-3-11-18(17)26(21,23)24/h2-3,5,8-12,14H,4,6-7,13H2,1H3
InChIKeyFNFIMNKMQUYOCM-UHFFFAOYSA-N
XLogP4.34
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.51
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(cyclobutylmethyl)-2-(3-methylsulfanylphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one?
The IUPAC name of 4-(cyclobutylmethyl)-2-(3-methylsulfanylphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one (CID 72721890) is 4-(cyclobutylmethyl)-2-(3-methylsulfanylphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one.
What is the SMILES notation for 4-(cyclobutylmethyl)-2-(3-methylsulfanylphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one?
The canonical SMILES for 4-(cyclobutylmethyl)-2-(3-methylsulfanylphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one is CSc1cccc(N2C(=O)N(CC3CCC3)c3ccccc3S2(=O)=O)c1.
What is the InChIKey of 4-(cyclobutylmethyl)-2-(3-methylsulfanylphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one?
The InChIKey is FNFIMNKMQUYOCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O3S2/c1-25-16-9-5-8-15(12-16)21-19(22)20(13-14-6-4-7-14)17-10-2-3-11-18(17)26(21,23)24/h2-3,5,8-12,14H,4,6-7,13H2,1H3.
What are the key properties of 4-(cyclobutylmethyl)-2-(3-methylsulfanylphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one?
4-(cyclobutylmethyl)-2-(3-methylsulfanylphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one has a molecular weight of 388.51 g/mol, XLogP of 4.34, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclobutylmethyl)-2-(3-methylsulfanylphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one is sourced from PubChem (CID 72721890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).