N-(6-acetamido-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-dioxine-5-carboxamide

C14H13N3O4S — CID 3329466

IUPACN-(6-acetamido-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-dioxine-5-carboxamide
SMILESCC(=O)Nc1ccc2nc(NC(=O)C3=COCCO3)sc2c1
InChIInChI=1S/C14H13N3O4S/c1-8(18)15-9-2-3-10-12(6-9)22-14(16-10)17-13(19)11-7-20-4-5-21-11/h2-3,6-7H,4-5H2,1H3,(H,15,18)(H,16,17,19)
InChIKeyUUMJBBODHFGTLG-UHFFFAOYSA-N
MW319.34 g/mol
LogP2.08
Rot. Bonds3

About N-(6-acetamido-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-dioxine-5-carboxamide

N-(6-acetamido-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-dioxine-5-carboxamide (PubChem CID 3329466) has the molecular formula C14H13N3O4S and a molecular weight of 319.34 g/mol. Its IUPAC name is N-(6-acetamido-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-dioxine-5-carboxamide.

Molecular Properties

Compound NameN-(6-acetamido-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-dioxine-5-carboxamide
PubChem CID3329466
Molecular FormulaC14H13N3O4S
Molecular Weight319.34 g/mol
Exact Mass319.06
IUPAC NameN-(6-acetamido-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-dioxine-5-carboxamide
SMILESCC(=O)Nc1ccc2nc(NC(=O)C3=COCCO3)sc2c1
InChIInChI=1S/C14H13N3O4S/c1-8(18)15-9-2-3-10-12(6-9)22-14(16-10)17-13(19)11-7-20-4-5-21-11/h2-3,6-7H,4-5H2,1H3,(H,15,18)(H,16,17,19)
InChIKeyUUMJBBODHFGTLG-UHFFFAOYSA-N
XLogP2.08
TPSA89.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.34
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-dioxine-5-carboxamide
CID 2314694
N-(6-acetamido-1,3-benzothiazol-2-yl)-3,4-dimethylbenzamide
CID 952086
N-(6-acetamido-1,3-benzothiazol-2-yl)pyrrolidine-2-carboxamide
CID 119277660
N-(6-acetamido-1,3-benzothiazol-2-yl)-2,4-dimethylbenzamide
CID 4557017
N-(6-acetamido-1,3-benzothiazol-2-yl)-2-(trifluoromethyl)benzamide
CID 134046175
N-(6-acetamido-1,3-benzothiazol-2-yl)-2-nitrobenzamide
CID 4622508
(3R)-N-(6-acetamido-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 7096301
N-(6-acetamido-1,3-benzothiazol-2-yl)-4-(3-methyl-1,2,4-oxadiazol-5-yl)benzamide
CID 134052955
N-(6-acetamido-1,3-benzothiazol-2-yl)-4-acetyl-1H-pyrrole-2-carboxamide
CID 134036840
N-[2-(2-propan-2-ylidenehydrazinyl)-1,3-benzothiazol-6-yl]acetamide
CID 50882316
N-(2-acetamido-1,3-benzothiazol-6-yl)-2-methylpropanamide
CID 46290994
N-(6-acetamido-1,3-benzothiazol-2-yl)-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 43043166

Frequently Asked Questions

What is the IUPAC name of N-(6-acetamido-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-dioxine-5-carboxamide?
The IUPAC name of N-(6-acetamido-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-dioxine-5-carboxamide (CID 3329466) is N-(6-acetamido-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-dioxine-5-carboxamide.
What is the SMILES notation for N-(6-acetamido-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-dioxine-5-carboxamide?
The canonical SMILES for N-(6-acetamido-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-dioxine-5-carboxamide is CC(=O)Nc1ccc2nc(NC(=O)C3=COCCO3)sc2c1.
What is the InChIKey of N-(6-acetamido-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-dioxine-5-carboxamide?
The InChIKey is UUMJBBODHFGTLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O4S/c1-8(18)15-9-2-3-10-12(6-9)22-14(16-10)17-13(19)11-7-20-4-5-21-11/h2-3,6-7H,4-5H2,1H3,(H,15,18)(H,16,17,19).
What are the key properties of N-(6-acetamido-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-dioxine-5-carboxamide?
N-(6-acetamido-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-dioxine-5-carboxamide has a molecular weight of 319.34 g/mol, XLogP of 2.08, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-acetamido-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-dioxine-5-carboxamide is sourced from PubChem (CID 3329466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).