1-(4-methoxy-1,3-benzothiazol-2-yl)-N-(2-oxothiolan-3-yl)azetidine-3-carboxamide

C16H17N3O3S2 — CID 121128046

IUPAC1-(4-methoxy-1,3-benzothiazol-2-yl)-N-(2-oxothiolan-3-yl)azetidine-3-carboxamide
SMILESCOc1cccc2sc(N3CC(C(=O)NC4CCSC4=O)C3)nc12
InChIInChI=1S/C16H17N3O3S2/c1-22-11-3-2-4-12-13(11)18-16(24-12)19-7-9(8-19)14(20)17-10-5-6-23-15(10)21/h2-4,9-10H,5-8H2,1H3,(H,17,20)
InChIKeyRKBRIHAUHCPNPF-UHFFFAOYSA-N
MW363.46 g/mol
LogP1.89
Rot. Bonds4

About 1-(4-methoxy-1,3-benzothiazol-2-yl)-N-(2-oxothiolan-3-yl)azetidine-3-carboxamide

1-(4-methoxy-1,3-benzothiazol-2-yl)-N-(2-oxothiolan-3-yl)azetidine-3-carboxamide (PubChem CID 121128046) has the molecular formula C16H17N3O3S2 and a molecular weight of 363.46 g/mol. Its IUPAC name is 1-(4-methoxy-1,3-benzothiazol-2-yl)-N-(2-oxothiolan-3-yl)azetidine-3-carboxamide.

Molecular Properties

Compound Name1-(4-methoxy-1,3-benzothiazol-2-yl)-N-(2-oxothiolan-3-yl)azetidine-3-carboxamide
PubChem CID121128046
Molecular FormulaC16H17N3O3S2
Molecular Weight363.46 g/mol
Exact Mass363.07
IUPAC Name1-(4-methoxy-1,3-benzothiazol-2-yl)-N-(2-oxothiolan-3-yl)azetidine-3-carboxamide
SMILESCOc1cccc2sc(N3CC(C(=O)NC4CCSC4=O)C3)nc12
InChIInChI=1S/C16H17N3O3S2/c1-22-11-3-2-4-12-13(11)18-16(24-12)19-7-9(8-19)14(20)17-10-5-6-23-15(10)21/h2-4,9-10H,5-8H2,1H3,(H,17,20)
InChIKeyRKBRIHAUHCPNPF-UHFFFAOYSA-N
XLogP1.89
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.46
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

N-cyclopentyl-1-(4-methoxy-1,3-benzothiazol-2-yl)azetidine-3-carboxamide
CID 71800294
N-ethyl-1-(4-methoxy-1,3-benzothiazol-2-yl)azetidine-3-carboxamide
CID 121127878
1-(4-methoxy-1,3-benzothiazol-2-yl)-N-(2-methoxyethyl)azetidine-3-carboxamide
CID 121127887
1-(4-methoxy-1,3-benzothiazol-2-yl)-N-(2-phenoxyphenyl)azetidine-3-carboxamide
CID 121128025
1-(4-methoxy-1,3-benzothiazol-2-yl)-N-(2-thiophen-2-ylethyl)azetidine-3-carboxamide
CID 121128067
N-[(2-fluorophenyl)methyl]-1-(4-methoxy-1,3-benzothiazol-2-yl)azetidine-3-carboxamide
CID 71800303
N-(3-chloro-4-methylphenyl)-1-(4-methoxy-1,3-benzothiazol-2-yl)azetidine-3-carboxamide
CID 121127991
[1-(4-methoxy-1,3-benzothiazol-2-yl)azetidin-3-yl]-(3-methylpiperidin-1-yl)methanone
CID 121127853
(2,6-dimethylmorpholin-4-yl)-[1-(4-methoxy-1,3-benzothiazol-2-yl)azetidin-3-yl]methanone
CID 121127864
[1-(4-methoxy-1,3-benzothiazol-2-yl)azetidin-3-yl] pyridine-2-carboxylate
CID 90606419
cyclopropyl-[4-(4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 7539384
1-(4-methoxy-1,3-benzothiazol-2-yl)-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]azetidine-3-carboxamide
CID 121127961

Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxy-1,3-benzothiazol-2-yl)-N-(2-oxothiolan-3-yl)azetidine-3-carboxamide?
The IUPAC name of 1-(4-methoxy-1,3-benzothiazol-2-yl)-N-(2-oxothiolan-3-yl)azetidine-3-carboxamide (CID 121128046) is 1-(4-methoxy-1,3-benzothiazol-2-yl)-N-(2-oxothiolan-3-yl)azetidine-3-carboxamide.
What is the SMILES notation for 1-(4-methoxy-1,3-benzothiazol-2-yl)-N-(2-oxothiolan-3-yl)azetidine-3-carboxamide?
The canonical SMILES for 1-(4-methoxy-1,3-benzothiazol-2-yl)-N-(2-oxothiolan-3-yl)azetidine-3-carboxamide is COc1cccc2sc(N3CC(C(=O)NC4CCSC4=O)C3)nc12.
What is the InChIKey of 1-(4-methoxy-1,3-benzothiazol-2-yl)-N-(2-oxothiolan-3-yl)azetidine-3-carboxamide?
The InChIKey is RKBRIHAUHCPNPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O3S2/c1-22-11-3-2-4-12-13(11)18-16(24-12)19-7-9(8-19)14(20)17-10-5-6-23-15(10)21/h2-4,9-10H,5-8H2,1H3,(H,17,20).
What are the key properties of 1-(4-methoxy-1,3-benzothiazol-2-yl)-N-(2-oxothiolan-3-yl)azetidine-3-carboxamide?
1-(4-methoxy-1,3-benzothiazol-2-yl)-N-(2-oxothiolan-3-yl)azetidine-3-carboxamide has a molecular weight of 363.46 g/mol, XLogP of 1.89, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxy-1,3-benzothiazol-2-yl)-N-(2-oxothiolan-3-yl)azetidine-3-carboxamide is sourced from PubChem (CID 121128046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).