N-methyl-1,1-dioxo-N-[(2,3,4-trimethoxyphenyl)methyl]-1,2-benzothiazol-3-amine

C18H20N2O5S — CID 2567726

IUPACN-methyl-1,1-dioxo-N-[(2,3,4-trimethoxyphenyl)methyl]-1,2-benzothiazol-3-amine
SMILESCOc1ccc(CN(C)C2=NS(=O)(=O)c3ccccc32)c(OC)c1OC
InChIInChI=1S/C18H20N2O5S/c1-20(18-13-7-5-6-8-15(13)26(21,22)19-18)11-12-9-10-14(23-2)17(25-4)16(12)24-3/h5-10H,11H2,1-4H3
InChIKeyATJUOTRGHVPJLN-UHFFFAOYSA-N
MW376.43 g/mol
LogP2.29
Rot. Bonds5

About N-methyl-1,1-dioxo-N-[(2,3,4-trimethoxyphenyl)methyl]-1,2-benzothiazol-3-amine

N-methyl-1,1-dioxo-N-[(2,3,4-trimethoxyphenyl)methyl]-1,2-benzothiazol-3-amine (PubChem CID 2567726) has the molecular formula C18H20N2O5S and a molecular weight of 376.43 g/mol. Its IUPAC name is N-methyl-1,1-dioxo-N-[(2,3,4-trimethoxyphenyl)methyl]-1,2-benzothiazol-3-amine.

Molecular Properties

Compound NameN-methyl-1,1-dioxo-N-[(2,3,4-trimethoxyphenyl)methyl]-1,2-benzothiazol-3-amine
PubChem CID2567726
Molecular FormulaC18H20N2O5S
Molecular Weight376.43 g/mol
Exact Mass376.11
IUPAC NameN-methyl-1,1-dioxo-N-[(2,3,4-trimethoxyphenyl)methyl]-1,2-benzothiazol-3-amine
SMILESCOc1ccc(CN(C)C2=NS(=O)(=O)c3ccccc32)c(OC)c1OC
InChIInChI=1S/C18H20N2O5S/c1-20(18-13-7-5-6-8-15(13)26(21,22)19-18)11-12-9-10-14(23-2)17(25-4)16(12)24-3/h5-10H,11H2,1-4H3
InChIKeyATJUOTRGHVPJLN-UHFFFAOYSA-N
XLogP2.29
TPSA77.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.43
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-methyl-1,1-dioxo-N-[(2,3,4-trimethoxyphenyl)methyl]-1,2-benzothiazol-3-amine?
The IUPAC name of N-methyl-1,1-dioxo-N-[(2,3,4-trimethoxyphenyl)methyl]-1,2-benzothiazol-3-amine (CID 2567726) is N-methyl-1,1-dioxo-N-[(2,3,4-trimethoxyphenyl)methyl]-1,2-benzothiazol-3-amine.
What is the SMILES notation for N-methyl-1,1-dioxo-N-[(2,3,4-trimethoxyphenyl)methyl]-1,2-benzothiazol-3-amine?
The canonical SMILES for N-methyl-1,1-dioxo-N-[(2,3,4-trimethoxyphenyl)methyl]-1,2-benzothiazol-3-amine is COc1ccc(CN(C)C2=NS(=O)(=O)c3ccccc32)c(OC)c1OC.
What is the InChIKey of N-methyl-1,1-dioxo-N-[(2,3,4-trimethoxyphenyl)methyl]-1,2-benzothiazol-3-amine?
The InChIKey is ATJUOTRGHVPJLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O5S/c1-20(18-13-7-5-6-8-15(13)26(21,22)19-18)11-12-9-10-14(23-2)17(25-4)16(12)24-3/h5-10H,11H2,1-4H3.
What are the key properties of N-methyl-1,1-dioxo-N-[(2,3,4-trimethoxyphenyl)methyl]-1,2-benzothiazol-3-amine?
N-methyl-1,1-dioxo-N-[(2,3,4-trimethoxyphenyl)methyl]-1,2-benzothiazol-3-amine has a molecular weight of 376.43 g/mol, XLogP of 2.29, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1,1-dioxo-N-[(2,3,4-trimethoxyphenyl)methyl]-1,2-benzothiazol-3-amine is sourced from PubChem (CID 2567726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).