N-(6-methyl-1,3-benzothiazol-2-yl)-5-oxothiomorpholine-3-carboxamide

C13H13N3O2S2 — CID 110695610

IUPACN-(6-methyl-1,3-benzothiazol-2-yl)-5-oxothiomorpholine-3-carboxamide
SMILESCc1ccc2nc(NC(=O)C3CSCC(=O)N3)sc2c1
InChIInChI=1S/C13H13N3O2S2/c1-7-2-3-8-10(4-7)20-13(15-8)16-12(18)9-5-19-6-11(17)14-9/h2-4,9H,5-6H2,1H3,(H,14,17)(H,15,16,18)
InChIKeyWVJDEMRRKBQWOR-UHFFFAOYSA-N
MW307.40 g/mol
LogP1.77
Rot. Bonds2

About N-(6-methyl-1,3-benzothiazol-2-yl)-5-oxothiomorpholine-3-carboxamide

N-(6-methyl-1,3-benzothiazol-2-yl)-5-oxothiomorpholine-3-carboxamide (PubChem CID 110695610) has the molecular formula C13H13N3O2S2 and a molecular weight of 307.40 g/mol. Its IUPAC name is N-(6-methyl-1,3-benzothiazol-2-yl)-5-oxothiomorpholine-3-carboxamide.

Molecular Properties

Compound NameN-(6-methyl-1,3-benzothiazol-2-yl)-5-oxothiomorpholine-3-carboxamide
PubChem CID110695610
Molecular FormulaC13H13N3O2S2
Molecular Weight307.40 g/mol
Exact Mass307.04
IUPAC NameN-(6-methyl-1,3-benzothiazol-2-yl)-5-oxothiomorpholine-3-carboxamide
SMILESCc1ccc2nc(NC(=O)C3CSCC(=O)N3)sc2c1
InChIInChI=1S/C13H13N3O2S2/c1-7-2-3-8-10(4-7)20-13(15-8)16-12(18)9-5-19-6-11(17)14-9/h2-4,9H,5-6H2,1H3,(H,14,17)(H,15,16,18)
InChIKeyWVJDEMRRKBQWOR-UHFFFAOYSA-N
XLogP1.77
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.40
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(6-methoxy-1,3-benzothiazol-2-yl)-5-oxothiomorpholine-3-carboxamide
CID 110695611
(2S)-N-(6-methyl-1,3-benzothiazol-2-yl)piperidine-2-carboxamide;hydrochloride
CID 119674535
N-(6-methyl-1,3-benzothiazol-2-yl)piperidine-2-carboxamide;hydrochloride
CID 119263420
(3S)-N-(6-methyl-1,3-benzothiazol-2-yl)-6-oxopiperidine-3-carboxamide
CID 94176221
4-ethyl-N-(6-methyl-1,3-benzothiazol-2-yl)piperidine-2-carboxamide
CID 114427841
N-(6-methyl-1,3-benzothiazol-2-yl)piperidine-3-carboxamide
CID 18072655
N-(6-methyl-1,3-benzothiazol-2-yl)piperidine-3-carboxamide;hydrochloride
CID 119263430
cis-(1S,2R)-2-[(6-methyl-1,3-benzothiazol-2-yl)carbamoyl]cyclohexane-1-carboxylate
CID 6949082
3-amino-N-(6-methyl-1,3-benzothiazol-2-yl)cyclohexane-1-carboxamide
CID 63042489
N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-2-carboxamide
CID 110689746
1-cyclohexyl-3-(6-methyl-1,3-benzothiazol-2-yl)urea
CID 898347
N-(6-methyl-1,3-benzothiazol-2-yl)-1-methylsulfonylpiperidine-4-carboxamide
CID 19582082

Frequently Asked Questions

What is the IUPAC name of N-(6-methyl-1,3-benzothiazol-2-yl)-5-oxothiomorpholine-3-carboxamide?
The IUPAC name of N-(6-methyl-1,3-benzothiazol-2-yl)-5-oxothiomorpholine-3-carboxamide (CID 110695610) is N-(6-methyl-1,3-benzothiazol-2-yl)-5-oxothiomorpholine-3-carboxamide.
What is the SMILES notation for N-(6-methyl-1,3-benzothiazol-2-yl)-5-oxothiomorpholine-3-carboxamide?
The canonical SMILES for N-(6-methyl-1,3-benzothiazol-2-yl)-5-oxothiomorpholine-3-carboxamide is Cc1ccc2nc(NC(=O)C3CSCC(=O)N3)sc2c1.
What is the InChIKey of N-(6-methyl-1,3-benzothiazol-2-yl)-5-oxothiomorpholine-3-carboxamide?
The InChIKey is WVJDEMRRKBQWOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O2S2/c1-7-2-3-8-10(4-7)20-13(15-8)16-12(18)9-5-19-6-11(17)14-9/h2-4,9H,5-6H2,1H3,(H,14,17)(H,15,16,18).
What are the key properties of N-(6-methyl-1,3-benzothiazol-2-yl)-5-oxothiomorpholine-3-carboxamide?
N-(6-methyl-1,3-benzothiazol-2-yl)-5-oxothiomorpholine-3-carboxamide has a molecular weight of 307.40 g/mol, XLogP of 1.77, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-methyl-1,3-benzothiazol-2-yl)-5-oxothiomorpholine-3-carboxamide is sourced from PubChem (CID 110695610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).