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

C17H14N2O3S — CID 731658

IUPAC(3S)-N-(6-methyl-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCc1ccc2nc(NC(=O)[C@@H]3COc4ccccc4O3)sc2c1
InChIInChI=1S/C17H14N2O3S/c1-10-6-7-11-15(8-10)23-17(18-11)19-16(20)14-9-21-12-4-2-3-5-13(12)22-14/h2-8,14H,9H2,1H3,(H,18,19,20)/t14-/m0/s1
InChIKeyVVYNUQINAQXDHY-AWEZNQCLSA-N
MW326.38 g/mol
LogP3.38
Rot. Bonds2

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

(3S)-N-(6-methyl-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 731658) has the molecular formula C17H14N2O3S and a molecular weight of 326.38 g/mol. Its IUPAC name is (3S)-N-(6-methyl-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-(6-methyl-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
PubChem CID731658
Molecular FormulaC17H14N2O3S
Molecular Weight326.38 g/mol
Exact Mass326.07
IUPAC Name(3S)-N-(6-methyl-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCc1ccc2nc(NC(=O)[C@@H]3COc4ccccc4O3)sc2c1
InChIInChI=1S/C17H14N2O3S/c1-10-6-7-11-15(8-10)23-17(18-11)19-16(20)14-9-21-12-4-2-3-5-13(12)22-14/h2-8,14H,9H2,1H3,(H,18,19,20)/t14-/m0/s1
InChIKeyVVYNUQINAQXDHY-AWEZNQCLSA-N
XLogP3.38
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.38
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(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-[6-(difluoromethylsulfanyl)-1,3-benzothiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 41273273
(3R)-N-(2-methyl-1,3-benzothiazol-6-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 7096285
(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-chloro-4-methyl-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 18560797
(3S)-N-(2-methyl-1,3-benzothiazol-5-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 7096310
N-(4,6-dichloro-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 43989321
(3S)-N'-(5,7-dimethyl-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
CID 7105681
(3R)-N-[4-(1,3-benzothiazol-2-ylamino)-4-oxobutyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 42581983
N-[3-(1,3-benzothiazol-2-yl)-4,5-dimethylthiophen-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 18580115
trans-(1R,2R)-N-(6-methyl-1,3-benzothiazol-2-yl)-2-phenylcyclopropane-1-carboxamide
CID 742465

Frequently Asked Questions

What is the IUPAC name of (3S)-N-(6-methyl-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The IUPAC name of (3S)-N-(6-methyl-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 731658) is (3S)-N-(6-methyl-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide.
What is the SMILES notation for (3S)-N-(6-methyl-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The canonical SMILES for (3S)-N-(6-methyl-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide is Cc1ccc2nc(NC(=O)[C@@H]3COc4ccccc4O3)sc2c1.
What is the InChIKey of (3S)-N-(6-methyl-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The InChIKey is VVYNUQINAQXDHY-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H14N2O3S/c1-10-6-7-11-15(8-10)23-17(18-11)19-16(20)14-9-21-12-4-2-3-5-13(12)22-14/h2-8,14H,9H2,1H3,(H,18,19,20)/t14-/m0/s1.
What are the key properties of (3S)-N-(6-methyl-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
(3S)-N-(6-methyl-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 326.38 g/mol, XLogP of 3.38, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(6-methyl-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 731658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).