1-(1,3-benzothiazol-2-yl)-N-(2-methylsulfanylphenyl)azetidine-3-carboxamide

C18H17N3OS2 — CID 52908004

IUPAC1-(1,3-benzothiazol-2-yl)-N-(2-methylsulfanylphenyl)azetidine-3-carboxamide
SMILESCSc1ccccc1NC(=O)C1CN(c2nc3ccccc3s2)C1
InChIInChI=1S/C18H17N3OS2/c1-23-15-8-4-2-6-13(15)19-17(22)12-10-21(11-12)18-20-14-7-3-5-9-16(14)24-18/h2-9,12H,10-11H2,1H3,(H,19,22)
InChIKeyKMGUVOVOSJCAQC-UHFFFAOYSA-N
MW355.49 g/mol
LogP4.09
Rot. Bonds4

About 1-(1,3-benzothiazol-2-yl)-N-(2-methylsulfanylphenyl)azetidine-3-carboxamide

1-(1,3-benzothiazol-2-yl)-N-(2-methylsulfanylphenyl)azetidine-3-carboxamide (PubChem CID 52908004) has the molecular formula C18H17N3OS2 and a molecular weight of 355.49 g/mol. Its IUPAC name is 1-(1,3-benzothiazol-2-yl)-N-(2-methylsulfanylphenyl)azetidine-3-carboxamide.

Molecular Properties

Compound Name1-(1,3-benzothiazol-2-yl)-N-(2-methylsulfanylphenyl)azetidine-3-carboxamide
PubChem CID52908004
Molecular FormulaC18H17N3OS2
Molecular Weight355.49 g/mol
Exact Mass355.08
IUPAC Name1-(1,3-benzothiazol-2-yl)-N-(2-methylsulfanylphenyl)azetidine-3-carboxamide
SMILESCSc1ccccc1NC(=O)C1CN(c2nc3ccccc3s2)C1
InChIInChI=1S/C18H17N3OS2/c1-23-15-8-4-2-6-13(15)19-17(22)12-10-21(11-12)18-20-14-7-3-5-9-16(14)24-18/h2-9,12H,10-11H2,1H3,(H,19,22)
InChIKeyKMGUVOVOSJCAQC-UHFFFAOYSA-N
XLogP4.09
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.49
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-acetamidophenyl)-1-(1,3-benzothiazol-2-yl)azetidine-3-carboxamide
CID 90604030
1-(1,3-benzothiazol-2-yl)-N-(2-phenoxyphenyl)azetidine-3-carboxamide
CID 90604085
1-(1,3-benzothiazol-2-yl)-N-(3-fluoro-4-methylphenyl)azetidine-3-carboxamide
CID 90604056
1-(1,3-benzothiazol-2-yl)-N-propylazetidine-3-carboxamide
CID 90603975
1-(1,3-benzothiazol-2-yl)-N-(4-phenoxyphenyl)azetidine-3-carboxamide
CID 90604038
1-(1,3-benzothiazol-2-yl)-N-(4-methylsulfanylphenyl)piperidine-3-carboxamide
CID 90609916
1-(5-methoxy-1,3-benzothiazol-2-yl)-N-(2-methylphenyl)azetidine-3-carboxamide
CID 121128707
N-(2,2-difluoroethyl)-1-(4-methylsulfanyl-1,3-benzothiazol-2-yl)azetidine-3-carboxamide
CID 175650065
1-(6-methyl-1,3-benzothiazol-2-yl)-N-(2,3,4-trifluorophenyl)azetidine-3-carboxamide
CID 121128280
N-(2-methylsulfanylphenyl)-1-(6-phenylpyrimidin-4-yl)azetidine-3-carboxamide
CID 121018177
(3R)-1-(1,3-benzothiazol-2-yl)-N-(4-oxo-1H-pyridin-3-yl)piperidine-3-carboxamide
CID 94461774
1-(1,3-benzothiazol-2-yl)-N-[2-(4-methoxyphenyl)ethyl]azetidine-3-carboxamide
CID 90603999

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzothiazol-2-yl)-N-(2-methylsulfanylphenyl)azetidine-3-carboxamide?
The IUPAC name of 1-(1,3-benzothiazol-2-yl)-N-(2-methylsulfanylphenyl)azetidine-3-carboxamide (CID 52908004) is 1-(1,3-benzothiazol-2-yl)-N-(2-methylsulfanylphenyl)azetidine-3-carboxamide.
What is the SMILES notation for 1-(1,3-benzothiazol-2-yl)-N-(2-methylsulfanylphenyl)azetidine-3-carboxamide?
The canonical SMILES for 1-(1,3-benzothiazol-2-yl)-N-(2-methylsulfanylphenyl)azetidine-3-carboxamide is CSc1ccccc1NC(=O)C1CN(c2nc3ccccc3s2)C1.
What is the InChIKey of 1-(1,3-benzothiazol-2-yl)-N-(2-methylsulfanylphenyl)azetidine-3-carboxamide?
The InChIKey is KMGUVOVOSJCAQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3OS2/c1-23-15-8-4-2-6-13(15)19-17(22)12-10-21(11-12)18-20-14-7-3-5-9-16(14)24-18/h2-9,12H,10-11H2,1H3,(H,19,22).
What are the key properties of 1-(1,3-benzothiazol-2-yl)-N-(2-methylsulfanylphenyl)azetidine-3-carboxamide?
1-(1,3-benzothiazol-2-yl)-N-(2-methylsulfanylphenyl)azetidine-3-carboxamide has a molecular weight of 355.49 g/mol, XLogP of 4.09, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzothiazol-2-yl)-N-(2-methylsulfanylphenyl)azetidine-3-carboxamide is sourced from PubChem (CID 52908004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).