N-[2-(1,3-benzothiazol-2-yl)phenyl]-2,3-dihydro-1,4-dioxine-5-carboxamide

C18H14N2O3S — CID 5179211

IUPACN-[2-(1,3-benzothiazol-2-yl)phenyl]-2,3-dihydro-1,4-dioxine-5-carboxamide
SMILESO=C(Nc1ccccc1-c1nc2ccccc2s1)C1=COCCO1
InChIInChI=1S/C18H14N2O3S/c21-17(15-11-22-9-10-23-15)19-13-6-2-1-5-12(13)18-20-14-7-3-4-8-16(14)24-18/h1-8,11H,9-10H2,(H,19,21)
InChIKeyCREIBJMSNAGKNS-UHFFFAOYSA-N
MW338.39 g/mol
LogP3.79
Rot. Bonds3

About N-[2-(1,3-benzothiazol-2-yl)phenyl]-2,3-dihydro-1,4-dioxine-5-carboxamide

N-[2-(1,3-benzothiazol-2-yl)phenyl]-2,3-dihydro-1,4-dioxine-5-carboxamide (PubChem CID 5179211) has the molecular formula C18H14N2O3S and a molecular weight of 338.39 g/mol. Its IUPAC name is N-[2-(1,3-benzothiazol-2-yl)phenyl]-2,3-dihydro-1,4-dioxine-5-carboxamide.

Molecular Properties

Compound NameN-[2-(1,3-benzothiazol-2-yl)phenyl]-2,3-dihydro-1,4-dioxine-5-carboxamide
PubChem CID5179211
Molecular FormulaC18H14N2O3S
Molecular Weight338.39 g/mol
Exact Mass338.07
IUPAC NameN-[2-(1,3-benzothiazol-2-yl)phenyl]-2,3-dihydro-1,4-dioxine-5-carboxamide
SMILESO=C(Nc1ccccc1-c1nc2ccccc2s1)C1=COCCO1
InChIInChI=1S/C18H14N2O3S/c21-17(15-11-22-9-10-23-15)19-13-6-2-1-5-12(13)18-20-14-7-3-4-8-16(14)24-18/h1-8,11H,9-10H2,(H,19,21)
InChIKeyCREIBJMSNAGKNS-UHFFFAOYSA-N
XLogP3.79
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.39
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[2-(1,3-benzothiazol-2-yl)phenyl]-2,3-dihydro-1,4-dioxine-5-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[2-(1,3-benzothiazol-2-yl)phenyl]-2,3-dihydro-1,4-dioxine-5-carboxamide?
The IUPAC name of N-[2-(1,3-benzothiazol-2-yl)phenyl]-2,3-dihydro-1,4-dioxine-5-carboxamide (CID 5179211) is N-[2-(1,3-benzothiazol-2-yl)phenyl]-2,3-dihydro-1,4-dioxine-5-carboxamide.
What is the SMILES notation for N-[2-(1,3-benzothiazol-2-yl)phenyl]-2,3-dihydro-1,4-dioxine-5-carboxamide?
The canonical SMILES for N-[2-(1,3-benzothiazol-2-yl)phenyl]-2,3-dihydro-1,4-dioxine-5-carboxamide is O=C(Nc1ccccc1-c1nc2ccccc2s1)C1=COCCO1.
What is the InChIKey of N-[2-(1,3-benzothiazol-2-yl)phenyl]-2,3-dihydro-1,4-dioxine-5-carboxamide?
The InChIKey is CREIBJMSNAGKNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N2O3S/c21-17(15-11-22-9-10-23-15)19-13-6-2-1-5-12(13)18-20-14-7-3-4-8-16(14)24-18/h1-8,11H,9-10H2,(H,19,21).
What are the key properties of N-[2-(1,3-benzothiazol-2-yl)phenyl]-2,3-dihydro-1,4-dioxine-5-carboxamide?
N-[2-(1,3-benzothiazol-2-yl)phenyl]-2,3-dihydro-1,4-dioxine-5-carboxamide has a molecular weight of 338.39 g/mol, XLogP of 3.79, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,3-benzothiazol-2-yl)phenyl]-2,3-dihydro-1,4-dioxine-5-carboxamide is sourced from PubChem (CID 5179211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).