(3R)-N-[6-(difluoromethylsulfanyl)-1,3-benzothiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

C17H12F2N2O3S2 — CID 41273273

IUPAC(3R)-N-[6-(difluoromethylsulfanyl)-1,3-benzothiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESO=C(Nc1nc2ccc(SC(F)F)cc2s1)[C@H]1COc2ccccc2O1
InChIInChI=1S/C17H12F2N2O3S2/c18-16(19)25-9-5-6-10-14(7-9)26-17(20-10)21-15(22)13-8-23-11-3-1-2-4-12(11)24-13/h1-7,13,16H,8H2,(H,20,21,22)/t13-/m1/s1
InChIKeyZDWGXBBCQUZDKK-CYBMUJFWSA-N
MW394.42 g/mol
LogP4.39
Rot. Bonds4

About (3R)-N-[6-(difluoromethylsulfanyl)-1,3-benzothiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

(3R)-N-[6-(difluoromethylsulfanyl)-1,3-benzothiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 41273273) has the molecular formula C17H12F2N2O3S2 and a molecular weight of 394.42 g/mol. Its IUPAC name is (3R)-N-[6-(difluoromethylsulfanyl)-1,3-benzothiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-[6-(difluoromethylsulfanyl)-1,3-benzothiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
PubChem CID41273273
Molecular FormulaC17H12F2N2O3S2
Molecular Weight394.42 g/mol
Exact Mass394.03
IUPAC Name(3R)-N-[6-(difluoromethylsulfanyl)-1,3-benzothiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESO=C(Nc1nc2ccc(SC(F)F)cc2s1)[C@H]1COc2ccccc2O1
InChIInChI=1S/C17H12F2N2O3S2/c18-16(19)25-9-5-6-10-14(7-9)26-17(20-10)21-15(22)13-8-23-11-3-1-2-4-12(11)24-13/h1-7,13,16H,8H2,(H,20,21,22)/t13-/m1/s1
InChIKeyZDWGXBBCQUZDKK-CYBMUJFWSA-N
XLogP4.39
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.42
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3R)-N-[6-(difluoromethylsulfanyl)-1,3-benzothiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide with MolForge

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

Launch Full Analysis

Related Compounds

(3S)-N-(6-methyl-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 731658
(3R)-N-(6-acetamido-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 7096301
ethyl 2-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)-1,3-benzothiazole-6-carboxylate
CID 5074714
(3R)-N-(2-methyl-1,3-benzothiazol-6-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 7096285
(3R)-N-(1,3-benzothiazol-2-yl)-N-[4-(difluoromethylsulfanyl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 2417100
N-[6-(difluoromethylsulfanyl)-1,3-benzothiazol-2-yl]-1-(2-fluorophenyl)cyclopentane-1-carboxamide
CID 2353835
N-(4,6-dichloro-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 43989321
(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
N-[6-(difluoromethylsulfanyl)-1,3-benzothiazol-2-yl]-2-(trifluoromethyl)benzamide
CID 2381318
N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-2,3-dihydro-1-benzofuran-2-carboxamide
CID 154747635
N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 18560797
(3R)-N-[4-(1,3-benzothiazol-2-ylamino)-4-oxobutyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 42581983

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[6-(difluoromethylsulfanyl)-1,3-benzothiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The IUPAC name of (3R)-N-[6-(difluoromethylsulfanyl)-1,3-benzothiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 41273273) is (3R)-N-[6-(difluoromethylsulfanyl)-1,3-benzothiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.
What is the SMILES notation for (3R)-N-[6-(difluoromethylsulfanyl)-1,3-benzothiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The canonical SMILES for (3R)-N-[6-(difluoromethylsulfanyl)-1,3-benzothiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is O=C(Nc1nc2ccc(SC(F)F)cc2s1)[C@H]1COc2ccccc2O1.
What is the InChIKey of (3R)-N-[6-(difluoromethylsulfanyl)-1,3-benzothiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The InChIKey is ZDWGXBBCQUZDKK-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H12F2N2O3S2/c18-16(19)25-9-5-6-10-14(7-9)26-17(20-10)21-15(22)13-8-23-11-3-1-2-4-12(11)24-13/h1-7,13,16H,8H2,(H,20,21,22)/t13-/m1/s1.
What are the key properties of (3R)-N-[6-(difluoromethylsulfanyl)-1,3-benzothiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
(3R)-N-[6-(difluoromethylsulfanyl)-1,3-benzothiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 394.42 g/mol, XLogP of 4.39, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[6-(difluoromethylsulfanyl)-1,3-benzothiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 41273273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).