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

C13H13N3O3S2 — CID 110695611

IUPACN-(6-methoxy-1,3-benzothiazol-2-yl)-5-oxothiomorpholine-3-carboxamide
SMILESCOc1ccc2nc(NC(=O)C3CSCC(=O)N3)sc2c1
InChIInChI=1S/C13H13N3O3S2/c1-19-7-2-3-8-10(4-7)21-13(15-8)16-12(18)9-5-20-6-11(17)14-9/h2-4,9H,5-6H2,1H3,(H,14,17)(H,15,16,18)
InChIKeyLMSINJCFOGAYHP-UHFFFAOYSA-N
MW323.40 g/mol
LogP1.48
Rot. Bonds3

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

N-(6-methoxy-1,3-benzothiazol-2-yl)-5-oxothiomorpholine-3-carboxamide (PubChem CID 110695611) has the molecular formula C13H13N3O3S2 and a molecular weight of 323.40 g/mol. Its IUPAC name is N-(6-methoxy-1,3-benzothiazol-2-yl)-5-oxothiomorpholine-3-carboxamide.

Molecular Properties

Compound NameN-(6-methoxy-1,3-benzothiazol-2-yl)-5-oxothiomorpholine-3-carboxamide
PubChem CID110695611
Molecular FormulaC13H13N3O3S2
Molecular Weight323.40 g/mol
Exact Mass323.04
IUPAC NameN-(6-methoxy-1,3-benzothiazol-2-yl)-5-oxothiomorpholine-3-carboxamide
SMILESCOc1ccc2nc(NC(=O)C3CSCC(=O)N3)sc2c1
InChIInChI=1S/C13H13N3O3S2/c1-19-7-2-3-8-10(4-7)21-13(15-8)16-12(18)9-5-20-6-11(17)14-9/h2-4,9H,5-6H2,1H3,(H,14,17)(H,15,16,18)
InChIKeyLMSINJCFOGAYHP-UHFFFAOYSA-N
XLogP1.48
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.40
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(6-methyl-1,3-benzothiazol-2-yl)-5-oxothiomorpholine-3-carboxamide
CID 110695610
N-(6-methoxy-1,3-benzothiazol-2-yl)cyclopropanecarboxamide
CID 863482
N-(6-methoxy-1,3-benzothiazol-2-yl)-1,4-dithiane-2-carboxamide
CID 112759270
N-(6-methoxy-1,3-benzothiazol-2-yl)cyclohexanecarboxamide
CID 739502
trans-(1S,2S)-2-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]cyclohexane-1-carboxylate
CID 6974913
3-amino-N-(6-methoxy-1,3-benzothiazol-2-yl)cyclopentane-1-carboxamide;hydrochloride
CID 119669339
4-methoxy-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide
CID 584682
N-(6-ethoxy-1,3-benzothiazol-2-yl)-1,3-thiazolidine-4-carboxamide;hydrochloride
CID 119262466
(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)propanamide
CID 718596
N-(6-ethoxy-1,3-benzothiazol-2-yl)pyrrolidine-2-carboxamide
CID 18071816
2-bromo-N-(6-methoxy-1,3-benzothiazol-2-yl)-2-methylpropanamide
CID 17244835

Frequently Asked Questions

What is the IUPAC name of N-(6-methoxy-1,3-benzothiazol-2-yl)-5-oxothiomorpholine-3-carboxamide?
The IUPAC name of N-(6-methoxy-1,3-benzothiazol-2-yl)-5-oxothiomorpholine-3-carboxamide (CID 110695611) is N-(6-methoxy-1,3-benzothiazol-2-yl)-5-oxothiomorpholine-3-carboxamide.
What is the SMILES notation for N-(6-methoxy-1,3-benzothiazol-2-yl)-5-oxothiomorpholine-3-carboxamide?
The canonical SMILES for N-(6-methoxy-1,3-benzothiazol-2-yl)-5-oxothiomorpholine-3-carboxamide is COc1ccc2nc(NC(=O)C3CSCC(=O)N3)sc2c1.
What is the InChIKey of N-(6-methoxy-1,3-benzothiazol-2-yl)-5-oxothiomorpholine-3-carboxamide?
The InChIKey is LMSINJCFOGAYHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O3S2/c1-19-7-2-3-8-10(4-7)21-13(15-8)16-12(18)9-5-20-6-11(17)14-9/h2-4,9H,5-6H2,1H3,(H,14,17)(H,15,16,18).
What are the key properties of N-(6-methoxy-1,3-benzothiazol-2-yl)-5-oxothiomorpholine-3-carboxamide?
N-(6-methoxy-1,3-benzothiazol-2-yl)-5-oxothiomorpholine-3-carboxamide has a molecular weight of 323.40 g/mol, XLogP of 1.48, 3 rotatable bonds, 2 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)-5-oxothiomorpholine-3-carboxamide is sourced from PubChem (CID 110695611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).