tert-butyl 2-(1,3-benzothiazol-2-ylcarbamoyl)azetidine-1-carboxylate

C16H19N3O3S — CID 91536144

IUPACtert-butyl 2-(1,3-benzothiazol-2-ylcarbamoyl)azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC1C(=O)Nc1nc2ccccc2s1
InChIInChI=1S/C16H19N3O3S/c1-16(2,3)22-15(21)19-9-8-11(19)13(20)18-14-17-10-6-4-5-7-12(10)23-14/h4-7,11H,8-9H2,1-3H3,(H,17,18,20)
InChIKeyRLXBZBCQUHIDSI-UHFFFAOYSA-N
MW333.41 g/mol
LogP3.24
Rot. Bonds2

About tert-butyl 2-(1,3-benzothiazol-2-ylcarbamoyl)azetidine-1-carboxylate

tert-butyl 2-(1,3-benzothiazol-2-ylcarbamoyl)azetidine-1-carboxylate (PubChem CID 91536144) has the molecular formula C16H19N3O3S and a molecular weight of 333.41 g/mol. Its IUPAC name is tert-butyl 2-(1,3-benzothiazol-2-ylcarbamoyl)azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(1,3-benzothiazol-2-ylcarbamoyl)azetidine-1-carboxylate
PubChem CID91536144
Molecular FormulaC16H19N3O3S
Molecular Weight333.41 g/mol
Exact Mass333.11
IUPAC Nametert-butyl 2-(1,3-benzothiazol-2-ylcarbamoyl)azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC1C(=O)Nc1nc2ccccc2s1
InChIInChI=1S/C16H19N3O3S/c1-16(2,3)22-15(21)19-9-8-11(19)13(20)18-14-17-10-6-4-5-7-12(10)23-14/h4-7,11H,8-9H2,1-3H3,(H,17,18,20)
InChIKeyRLXBZBCQUHIDSI-UHFFFAOYSA-N
XLogP3.24
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.41
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 2-[(4-fluoro-1,3-benzothiazol-2-yl)carbamoyl]azetidine-1-carboxylate
CID 90832899
tert-butyl (2S)-2-(1,3-benzothiazol-2-ylmethylcarbamoyl)pyrrolidine-1-carboxylate
CID 55942529
tert-butyl 2-[(3-phenyl-1,2,4-thiadiazol-5-yl)carbamoyl]azetidine-1-carboxylate
CID 77437944
tert-butyl 4-[[4-(1,3-benzothiazol-2-ylcarbamoyl)phenyl]methyl]piperidine-1-carboxylate
CID 164599615
1-N,4-N-bis(1,3-benzothiazol-2-yl)cyclohexane-1,4-dicarboxamide
CID 171722456
tert-butyl (2S)-2-[(5-tert-butyl-1,3,4-thiadiazol-2-yl)carbamoyl]azetidine-1-carboxylate
CID 67953726
N-(1,3-benzothiazol-2-yl)-1-[4-(4-methylphenyl)-4-oxobutanoyl]pyrrolidine-2-carboxamide
CID 86945128
N-(1,3-benzothiazol-2-yl)cyclopentanecarboxamide
CID 835551
tert-butyl (1S,3R)-3-(1,3-benzothiazol-2-ylcarbamoyl)-1-cyclohexyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
CID 10186774
tert-butyl 4-[[4-(1,3-benzothiazol-2-ylcarbamoyl)-2-chlorophenyl]methyl]piperidine-1-carboxylate
CID 175590960
N-(1,3-benzothiazol-2-yl)-1-(4,5-dimethylthiophene-2-carbonyl)pyrrolidine-2-carboxamide
CID 86928151
tert-butyl (2S)-2-[1,3-benzothiazol-2-ylmethyl(methyl)carbamoyl]pyrrolidine-1-carboxylate
CID 39966571

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(1,3-benzothiazol-2-ylcarbamoyl)azetidine-1-carboxylate?
The IUPAC name of tert-butyl 2-(1,3-benzothiazol-2-ylcarbamoyl)azetidine-1-carboxylate (CID 91536144) is tert-butyl 2-(1,3-benzothiazol-2-ylcarbamoyl)azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-(1,3-benzothiazol-2-ylcarbamoyl)azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-(1,3-benzothiazol-2-ylcarbamoyl)azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC1C(=O)Nc1nc2ccccc2s1.
What is the InChIKey of tert-butyl 2-(1,3-benzothiazol-2-ylcarbamoyl)azetidine-1-carboxylate?
The InChIKey is RLXBZBCQUHIDSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O3S/c1-16(2,3)22-15(21)19-9-8-11(19)13(20)18-14-17-10-6-4-5-7-12(10)23-14/h4-7,11H,8-9H2,1-3H3,(H,17,18,20).
What are the key properties of tert-butyl 2-(1,3-benzothiazol-2-ylcarbamoyl)azetidine-1-carboxylate?
tert-butyl 2-(1,3-benzothiazol-2-ylcarbamoyl)azetidine-1-carboxylate has a molecular weight of 333.41 g/mol, XLogP of 3.24, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(1,3-benzothiazol-2-ylcarbamoyl)azetidine-1-carboxylate is sourced from PubChem (CID 91536144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).