[4-(2,2-dioxo-3-phenyl-2λ6,1,3-benzothiadiazol-1-yl)-2-oxobutyl]-methylcarbamic acid

C18H19N3O5S — CID 68714880

IUPAC[4-(2,2-dioxo-3-phenyl-2λ6,1,3-benzothiadiazol-1-yl)-2-oxobutyl]-methylcarbamic acid
SMILESCN(CC(=O)CCN1c2ccccc2N(c2ccccc2)S1(=O)=O)C(=O)O
InChIInChI=1S/C18H19N3O5S/c1-19(18(23)24)13-15(22)11-12-20-16-9-5-6-10-17(16)21(27(20,25)26)14-7-3-2-4-8-14/h2-10H,11-13H2,1H3,(H,23,24)
InChIKeyGEYFWLOLVURRJL-UHFFFAOYSA-N
MW389.43 g/mol
LogP2.46
Rot. Bonds6

About [4-(2,2-dioxo-3-phenyl-2λ6,1,3-benzothiadiazol-1-yl)-2-oxobutyl]-methylcarbamic acid

[4-(2,2-dioxo-3-phenyl-2λ6,1,3-benzothiadiazol-1-yl)-2-oxobutyl]-methylcarbamic acid (PubChem CID 68714880) has the molecular formula C18H19N3O5S and a molecular weight of 389.43 g/mol. Its IUPAC name is [4-(2,2-dioxo-3-phenyl-2λ6,1,3-benzothiadiazol-1-yl)-2-oxobutyl]-methylcarbamic acid.

Molecular Properties

Compound Name[4-(2,2-dioxo-3-phenyl-2λ6,1,3-benzothiadiazol-1-yl)-2-oxobutyl]-methylcarbamic acid
PubChem CID68714880
Molecular FormulaC18H19N3O5S
Molecular Weight389.43 g/mol
Exact Mass389.10
IUPAC Name[4-(2,2-dioxo-3-phenyl-2λ6,1,3-benzothiadiazol-1-yl)-2-oxobutyl]-methylcarbamic acid
SMILESCN(CC(=O)CCN1c2ccccc2N(c2ccccc2)S1(=O)=O)C(=O)O
InChIInChI=1S/C18H19N3O5S/c1-19(18(23)24)13-15(22)11-12-20-16-9-5-6-10-17(16)21(27(20,25)26)14-7-3-2-4-8-14/h2-10H,11-13H2,1H3,(H,23,24)
InChIKeyGEYFWLOLVURRJL-UHFFFAOYSA-N
XLogP2.46
TPSA98.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.43
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-(2,2-dioxo-3-phenyl-2λ6,1,3-benzothiadiazol-1-yl)-2-oxobutyl]-methylcarbamic acid?
The IUPAC name of [4-(2,2-dioxo-3-phenyl-2λ6,1,3-benzothiadiazol-1-yl)-2-oxobutyl]-methylcarbamic acid (CID 68714880) is [4-(2,2-dioxo-3-phenyl-2λ6,1,3-benzothiadiazol-1-yl)-2-oxobutyl]-methylcarbamic acid.
What is the SMILES notation for [4-(2,2-dioxo-3-phenyl-2λ6,1,3-benzothiadiazol-1-yl)-2-oxobutyl]-methylcarbamic acid?
The canonical SMILES for [4-(2,2-dioxo-3-phenyl-2λ6,1,3-benzothiadiazol-1-yl)-2-oxobutyl]-methylcarbamic acid is CN(CC(=O)CCN1c2ccccc2N(c2ccccc2)S1(=O)=O)C(=O)O.
What is the InChIKey of [4-(2,2-dioxo-3-phenyl-2λ6,1,3-benzothiadiazol-1-yl)-2-oxobutyl]-methylcarbamic acid?
The InChIKey is GEYFWLOLVURRJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O5S/c1-19(18(23)24)13-15(22)11-12-20-16-9-5-6-10-17(16)21(27(20,25)26)14-7-3-2-4-8-14/h2-10H,11-13H2,1H3,(H,23,24).
What are the key properties of [4-(2,2-dioxo-3-phenyl-2λ6,1,3-benzothiadiazol-1-yl)-2-oxobutyl]-methylcarbamic acid?
[4-(2,2-dioxo-3-phenyl-2λ6,1,3-benzothiadiazol-1-yl)-2-oxobutyl]-methylcarbamic acid has a molecular weight of 389.43 g/mol, XLogP of 2.46, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,2-dioxo-3-phenyl-2λ6,1,3-benzothiadiazol-1-yl)-2-oxobutyl]-methylcarbamic acid is sourced from PubChem (CID 68714880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).