N-(6-methoxy-1,3-benzothiazol-2-yl)-1,4-dithiane-2-carboxamide

C13H14N2O2S3 — CID 112759270

IUPACN-(6-methoxy-1,3-benzothiazol-2-yl)-1,4-dithiane-2-carboxamide
SMILESCOc1ccc2nc(NC(=O)C3CSCCS3)sc2c1
InChIInChI=1S/C13H14N2O2S3/c1-17-8-2-3-9-10(6-8)20-13(14-9)15-12(16)11-7-18-4-5-19-11/h2-3,6,11H,4-5,7H2,1H3,(H,14,15,16)
InChIKeyURZFTXWGLXIDAY-UHFFFAOYSA-N
MW326.47 g/mol
LogP3.09
Rot. Bonds3

About N-(6-methoxy-1,3-benzothiazol-2-yl)-1,4-dithiane-2-carboxamide

N-(6-methoxy-1,3-benzothiazol-2-yl)-1,4-dithiane-2-carboxamide (PubChem CID 112759270) has the molecular formula C13H14N2O2S3 and a molecular weight of 326.47 g/mol. Its IUPAC name is N-(6-methoxy-1,3-benzothiazol-2-yl)-1,4-dithiane-2-carboxamide.

Molecular Properties

Compound NameN-(6-methoxy-1,3-benzothiazol-2-yl)-1,4-dithiane-2-carboxamide
PubChem CID112759270
Molecular FormulaC13H14N2O2S3
Molecular Weight326.47 g/mol
Exact Mass326.02
IUPAC NameN-(6-methoxy-1,3-benzothiazol-2-yl)-1,4-dithiane-2-carboxamide
SMILESCOc1ccc2nc(NC(=O)C3CSCCS3)sc2c1
InChIInChI=1S/C13H14N2O2S3/c1-17-8-2-3-9-10(6-8)20-13(14-9)15-12(16)11-7-18-4-5-19-11/h2-3,6,11H,4-5,7H2,1H3,(H,14,15,16)
InChIKeyURZFTXWGLXIDAY-UHFFFAOYSA-N
XLogP3.09
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.47
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(6-methoxy-1,3-benzothiazol-2-yl)cyclopropanecarboxamide
CID 863482
N-(6-methoxy-1,3-benzothiazol-2-yl)-5-oxothiomorpholine-3-carboxamide
CID 110695611
N-(6-methoxy-1,3-benzothiazol-2-yl)cyclohexanecarboxamide
CID 739502
4-methoxy-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide
CID 584682
N-(6-methoxy-1,3-benzothiazol-2-yl)-2-thiomorpholin-3-ylacetamide;hydrochloride
CID 119934878
N-(6-methoxy-1,3-benzothiazol-2-yl)propanamide
CID 718596
trans-(1S,2S)-2-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]cyclohexane-1-carboxylate
CID 6974913
1-(6-methoxy-1,3-benzothiazol-2-yl)-3-(methoxymethyl)urea
CID 110676070
2-bromo-N-(6-methoxy-1,3-benzothiazol-2-yl)-2-methylpropanamide
CID 17244835
3-amino-N-(6-methoxy-1,3-benzothiazol-2-yl)cyclopentane-1-carboxamide;hydrochloride
CID 119669339
(1R,2R,3R,4R)-3-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 100700024
N-(6-methoxy-1,3-benzothiazol-2-yl)-2-sulfanylpropanamide
CID 107020679

Frequently Asked Questions

What is the IUPAC name of N-(6-methoxy-1,3-benzothiazol-2-yl)-1,4-dithiane-2-carboxamide?
The IUPAC name of N-(6-methoxy-1,3-benzothiazol-2-yl)-1,4-dithiane-2-carboxamide (CID 112759270) is N-(6-methoxy-1,3-benzothiazol-2-yl)-1,4-dithiane-2-carboxamide.
What is the SMILES notation for N-(6-methoxy-1,3-benzothiazol-2-yl)-1,4-dithiane-2-carboxamide?
The canonical SMILES for N-(6-methoxy-1,3-benzothiazol-2-yl)-1,4-dithiane-2-carboxamide is COc1ccc2nc(NC(=O)C3CSCCS3)sc2c1.
What is the InChIKey of N-(6-methoxy-1,3-benzothiazol-2-yl)-1,4-dithiane-2-carboxamide?
The InChIKey is URZFTXWGLXIDAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O2S3/c1-17-8-2-3-9-10(6-8)20-13(14-9)15-12(16)11-7-18-4-5-19-11/h2-3,6,11H,4-5,7H2,1H3,(H,14,15,16).
What are the key properties of N-(6-methoxy-1,3-benzothiazol-2-yl)-1,4-dithiane-2-carboxamide?
N-(6-methoxy-1,3-benzothiazol-2-yl)-1,4-dithiane-2-carboxamide has a molecular weight of 326.47 g/mol, XLogP of 3.09, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-methoxy-1,3-benzothiazol-2-yl)-1,4-dithiane-2-carboxamide is sourced from PubChem (CID 112759270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).