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

C18H14N2O3S — CID 4608040

IUPACN-[4-(1,3-benzothiazol-2-yl)phenyl]-2,3-dihydro-1,4-dioxine-5-carboxamide
SMILESO=C(Nc1ccc(-c2nc3ccccc3s2)cc1)C1=COCCO1
InChIInChI=1S/C18H14N2O3S/c21-17(15-11-22-9-10-23-15)19-13-7-5-12(6-8-13)18-20-14-3-1-2-4-16(14)24-18/h1-8,11H,9-10H2,(H,19,21)
InChIKeyRGGAAXYCRNLRAC-UHFFFAOYSA-N
MW338.39 g/mol
LogP3.79
Rot. Bonds3

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

N-[4-(1,3-benzothiazol-2-yl)phenyl]-2,3-dihydro-1,4-dioxine-5-carboxamide (PubChem CID 4608040) has the molecular formula C18H14N2O3S and a molecular weight of 338.39 g/mol. Its IUPAC name is N-[4-(1,3-benzothiazol-2-yl)phenyl]-2,3-dihydro-1,4-dioxine-5-carboxamide.

Molecular Properties

Compound NameN-[4-(1,3-benzothiazol-2-yl)phenyl]-2,3-dihydro-1,4-dioxine-5-carboxamide
PubChem CID4608040
Molecular FormulaC18H14N2O3S
Molecular Weight338.39 g/mol
Exact Mass338.07
IUPAC NameN-[4-(1,3-benzothiazol-2-yl)phenyl]-2,3-dihydro-1,4-dioxine-5-carboxamide
SMILESO=C(Nc1ccc(-c2nc3ccccc3s2)cc1)C1=COCCO1
InChIInChI=1S/C18H14N2O3S/c21-17(15-11-22-9-10-23-15)19-13-7-5-12(6-8-13)18-20-14-3-1-2-4-16(14)24-18/h1-8,11H,9-10H2,(H,19,21)
InChIKeyRGGAAXYCRNLRAC-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

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Frequently Asked Questions

What is the IUPAC name of N-[4-(1,3-benzothiazol-2-yl)phenyl]-2,3-dihydro-1,4-dioxine-5-carboxamide?
The IUPAC name of N-[4-(1,3-benzothiazol-2-yl)phenyl]-2,3-dihydro-1,4-dioxine-5-carboxamide (CID 4608040) is N-[4-(1,3-benzothiazol-2-yl)phenyl]-2,3-dihydro-1,4-dioxine-5-carboxamide.
What is the SMILES notation for N-[4-(1,3-benzothiazol-2-yl)phenyl]-2,3-dihydro-1,4-dioxine-5-carboxamide?
The canonical SMILES for N-[4-(1,3-benzothiazol-2-yl)phenyl]-2,3-dihydro-1,4-dioxine-5-carboxamide is O=C(Nc1ccc(-c2nc3ccccc3s2)cc1)C1=COCCO1.
What is the InChIKey of N-[4-(1,3-benzothiazol-2-yl)phenyl]-2,3-dihydro-1,4-dioxine-5-carboxamide?
The InChIKey is RGGAAXYCRNLRAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N2O3S/c21-17(15-11-22-9-10-23-15)19-13-7-5-12(6-8-13)18-20-14-3-1-2-4-16(14)24-18/h1-8,11H,9-10H2,(H,19,21).
What are the key properties of N-[4-(1,3-benzothiazol-2-yl)phenyl]-2,3-dihydro-1,4-dioxine-5-carboxamide?
N-[4-(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-[4-(1,3-benzothiazol-2-yl)phenyl]-2,3-dihydro-1,4-dioxine-5-carboxamide is sourced from PubChem (CID 4608040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).