N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide

C17H13ClN2O3S — CID 18560797

IUPACN-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCc1cc(Cl)cc2sc(NC(=O)C3COc4ccccc4O3)nc12
InChIInChI=1S/C17H13ClN2O3S/c1-9-6-10(18)7-14-15(9)19-17(24-14)20-16(21)13-8-22-11-4-2-3-5-12(11)23-13/h2-7,13H,8H2,1H3,(H,19,20,21)
InChIKeyGQEUHYNLIMMSNR-UHFFFAOYSA-N
MW360.82 g/mol
LogP4.04
Rot. Bonds2

About N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide

N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 18560797) has the molecular formula C17H13ClN2O3S and a molecular weight of 360.82 g/mol. Its IUPAC name is N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

Compound NameN-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
PubChem CID18560797
Molecular FormulaC17H13ClN2O3S
Molecular Weight360.82 g/mol
Exact Mass360.03
IUPAC NameN-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCc1cc(Cl)cc2sc(NC(=O)C3COc4ccccc4O3)nc12
InChIInChI=1S/C17H13ClN2O3S/c1-9-6-10(18)7-14-15(9)19-17(24-14)20-16(21)13-8-22-11-4-2-3-5-12(11)23-13/h2-7,13H,8H2,1H3,(H,19,20,21)
InChIKeyGQEUHYNLIMMSNR-UHFFFAOYSA-N
XLogP4.04
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.82
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4,6-dichloro-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 43989321
(3S)-N-(6-methyl-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 731658
[2-[(4,6-dimethyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 7546326
(3S)-N-(2-methyl-[1,3]thiazolo[5,4-e][1,3]benzothiazol-7-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 7136526
(3R)-N-(6-acetamido-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 7096301
N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 43963160
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-2,3-dihydro-1-benzofuran-2-carboxamide
CID 134049099
N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide;hydrochloride
CID 44929237
(3S)-N-(2-chloro-4,6-dimethylphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 731678
N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)cyclopentanecarboxamide
CID 43989202
(3S)-N-(2-methyl-1,3-benzothiazol-5-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 7096310
(3R)-N-(2-methyl-1,3-benzothiazol-6-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 7096285

Frequently Asked Questions

What is the IUPAC name of N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The IUPAC name of N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 18560797) is N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide.
What is the SMILES notation for N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The canonical SMILES for N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide is Cc1cc(Cl)cc2sc(NC(=O)C3COc4ccccc4O3)nc12.
What is the InChIKey of N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The InChIKey is GQEUHYNLIMMSNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClN2O3S/c1-9-6-10(18)7-14-15(9)19-17(24-14)20-16(21)13-8-22-11-4-2-3-5-12(11)23-13/h2-7,13H,8H2,1H3,(H,19,20,21).
What are the key properties of N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 360.82 g/mol, XLogP of 4.04, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 18560797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).