tert-butyl 2-[(4-fluoro-1,3-benzothiazol-2-yl)carbamoyl]azetidine-1-carboxylate

C16H18FN3O3S — CID 90832899

IUPACtert-butyl 2-[(4-fluoro-1,3-benzothiazol-2-yl)carbamoyl]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC1C(=O)Nc1nc2c(F)cccc2s1
InChIInChI=1S/C16H18FN3O3S/c1-16(2,3)23-15(22)20-8-7-10(20)13(21)19-14-18-12-9(17)5-4-6-11(12)24-14/h4-6,10H,7-8H2,1-3H3,(H,18,19,21)
InChIKeyRNVWJAFETPDGIG-UHFFFAOYSA-N
MW351.40 g/mol
LogP3.38
Rot. Bonds2

About tert-butyl 2-[(4-fluoro-1,3-benzothiazol-2-yl)carbamoyl]azetidine-1-carboxylate

tert-butyl 2-[(4-fluoro-1,3-benzothiazol-2-yl)carbamoyl]azetidine-1-carboxylate (PubChem CID 90832899) has the molecular formula C16H18FN3O3S and a molecular weight of 351.40 g/mol. Its IUPAC name is tert-butyl 2-[(4-fluoro-1,3-benzothiazol-2-yl)carbamoyl]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[(4-fluoro-1,3-benzothiazol-2-yl)carbamoyl]azetidine-1-carboxylate
PubChem CID90832899
Molecular FormulaC16H18FN3O3S
Molecular Weight351.40 g/mol
Exact Mass351.11
IUPAC Nametert-butyl 2-[(4-fluoro-1,3-benzothiazol-2-yl)carbamoyl]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC1C(=O)Nc1nc2c(F)cccc2s1
InChIInChI=1S/C16H18FN3O3S/c1-16(2,3)23-15(22)20-8-7-10(20)13(21)19-14-18-12-9(17)5-4-6-11(12)24-14/h4-6,10H,7-8H2,1-3H3,(H,18,19,21)
InChIKeyRNVWJAFETPDGIG-UHFFFAOYSA-N
XLogP3.38
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.40
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 2-(1,3-benzothiazol-2-ylcarbamoyl)azetidine-1-carboxylate
CID 91536144
tert-butyl 4-(4-fluoro-1,3-benzothiazol-2-yl)-6-methyl-3,6-dihydro-2H-pyridine-1-carboxylate
CID 22595871
N-(4-fluoro-1,3-benzothiazol-2-yl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 16827403
tert-butyl 2-[(3-phenyl-1,2,4-thiadiazol-5-yl)carbamoyl]azetidine-1-carboxylate
CID 77437944
tert-butyl (2S)-5-fluoro-2-[(6-methyl-2-pyridinyl)carbamoyl]azepane-1-carboxylate
CID 135178980
tert-butyl (2S)-2-[(5-tert-butyl-1,3,4-thiadiazol-2-yl)carbamoyl]azetidine-1-carboxylate
CID 67953726
tert-butyl 2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]azetidine-1-carboxylate
CID 154627619
tert-butyl 3-[(4-chloro-1,3-benzothiazol-2-yl)carbamoyl]piperidine-1-carboxylate
CID 172581333
1-(4-chlorophenyl)sulfonyl-N-(4-fluoro-1,3-benzothiazol-2-yl)pyrrolidine-2-carboxamide
CID 16827796
tert-butyl (2S)-2-[(2,6-dimethylphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 797692
tert-butyl (2S)-2-[[6-[(2,2,2-trifluoroacetyl)amino]-2-pyridinyl]carbamoyl]pyrrolidine-1-carboxylate
CID 71725570
N-(4-fluoro-1,3-benzothiazol-2-yl)-1-(4-fluorophenyl)sulfonylpiperidine-4-carboxamide
CID 16831616

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(4-fluoro-1,3-benzothiazol-2-yl)carbamoyl]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[(4-fluoro-1,3-benzothiazol-2-yl)carbamoyl]azetidine-1-carboxylate (CID 90832899) is tert-butyl 2-[(4-fluoro-1,3-benzothiazol-2-yl)carbamoyl]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[(4-fluoro-1,3-benzothiazol-2-yl)carbamoyl]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[(4-fluoro-1,3-benzothiazol-2-yl)carbamoyl]azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC1C(=O)Nc1nc2c(F)cccc2s1.
What is the InChIKey of tert-butyl 2-[(4-fluoro-1,3-benzothiazol-2-yl)carbamoyl]azetidine-1-carboxylate?
The InChIKey is RNVWJAFETPDGIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FN3O3S/c1-16(2,3)23-15(22)20-8-7-10(20)13(21)19-14-18-12-9(17)5-4-6-11(12)24-14/h4-6,10H,7-8H2,1-3H3,(H,18,19,21).
What are the key properties of tert-butyl 2-[(4-fluoro-1,3-benzothiazol-2-yl)carbamoyl]azetidine-1-carboxylate?
tert-butyl 2-[(4-fluoro-1,3-benzothiazol-2-yl)carbamoyl]azetidine-1-carboxylate has a molecular weight of 351.40 g/mol, XLogP of 3.38, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(4-fluoro-1,3-benzothiazol-2-yl)carbamoyl]azetidine-1-carboxylate is sourced from PubChem (CID 90832899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).