(1R)-N-(1,3-benzothiazol-2-ylmethyl)-2,2-dichloro-1-methylcyclopropane-1-carboxamide

C13H12Cl2N2OS — CID 31101367

IUPAC(1R)-N-(1,3-benzothiazol-2-ylmethyl)-2,2-dichloro-1-methylcyclopropane-1-carboxamide
SMILESC[C@]1(C(=O)NCc2nc3ccccc3s2)CC1(Cl)Cl
InChIInChI=1S/C13H12Cl2N2OS/c1-12(7-13(12,14)15)11(18)16-6-10-17-8-4-2-3-5-9(8)19-10/h2-5H,6-7H2,1H3,(H,16,18)/t12-/m1/s1
InChIKeyAGQWABNYEARYIS-GFCCVEGCSA-N
MW315.23 g/mol
LogP3.50
Rot. Bonds3

About (1R)-N-(1,3-benzothiazol-2-ylmethyl)-2,2-dichloro-1-methylcyclopropane-1-carboxamide

(1R)-N-(1,3-benzothiazol-2-ylmethyl)-2,2-dichloro-1-methylcyclopropane-1-carboxamide (PubChem CID 31101367) has the molecular formula C13H12Cl2N2OS and a molecular weight of 315.23 g/mol. Its IUPAC name is (1R)-N-(1,3-benzothiazol-2-ylmethyl)-2,2-dichloro-1-methylcyclopropane-1-carboxamide.

Molecular Properties

Compound Name(1R)-N-(1,3-benzothiazol-2-ylmethyl)-2,2-dichloro-1-methylcyclopropane-1-carboxamide
PubChem CID31101367
Molecular FormulaC13H12Cl2N2OS
Molecular Weight315.23 g/mol
Exact Mass314.00
IUPAC Name(1R)-N-(1,3-benzothiazol-2-ylmethyl)-2,2-dichloro-1-methylcyclopropane-1-carboxamide
SMILESC[C@]1(C(=O)NCc2nc3ccccc3s2)CC1(Cl)Cl
InChIInChI=1S/C13H12Cl2N2OS/c1-12(7-13(12,14)15)11(18)16-6-10-17-8-4-2-3-5-9(8)19-10/h2-5H,6-7H2,1H3,(H,16,18)/t12-/m1/s1
InChIKeyAGQWABNYEARYIS-GFCCVEGCSA-N
XLogP3.50
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.23
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-amino-N-(1,3-benzothiazol-2-ylmethyl)cyclopropane-1-carboxamide;hydrochloride
CID 119686687
1-(1,3-benzothiazol-2-ylmethyl)-3-methylurea
CID 23548661
N-(1,3-benzothiazol-2-ylmethyl)-2,2-dichlorocyclopropane-1-carboxamide
CID 78778260
N-(1,3-benzothiazol-2-ylmethyl)cyclopropanecarboxamide
CID 18110639
1-(1,3-benzothiazol-2-ylmethyl)-3-(2-methoxyethyl)urea
CID 47133738
N-(1,3-benzothiazol-2-ylmethyl)-2-ethylbutanamide
CID 47098657
N-(1,3-benzothiazol-2-ylmethyl)-2-chloro-2,2-difluoroacetamide
CID 86817053
2-(1,3-benzothiazol-2-ylmethylcarbamoyl)cyclopropane-1-carboxylic acid
CID 54867516
1-(1,3-benzothiazol-2-ylmethyl)-3-(1-hydroxypropan-2-yl)urea
CID 75415093
N-(1,3-benzothiazol-2-ylmethyl)-2-hydroxycyclopentane-1-carboxamide
CID 110013892
(2R)-2-amino-N-(1,3-benzothiazol-2-ylmethyl)propanamide;hydrochloride
CID 119269745
N-(1,3-benzothiazol-2-ylmethyl)-2-ethoxyacetamide
CID 60657144

Frequently Asked Questions

What is the IUPAC name of (1R)-N-(1,3-benzothiazol-2-ylmethyl)-2,2-dichloro-1-methylcyclopropane-1-carboxamide?
The IUPAC name of (1R)-N-(1,3-benzothiazol-2-ylmethyl)-2,2-dichloro-1-methylcyclopropane-1-carboxamide (CID 31101367) is (1R)-N-(1,3-benzothiazol-2-ylmethyl)-2,2-dichloro-1-methylcyclopropane-1-carboxamide.
What is the SMILES notation for (1R)-N-(1,3-benzothiazol-2-ylmethyl)-2,2-dichloro-1-methylcyclopropane-1-carboxamide?
The canonical SMILES for (1R)-N-(1,3-benzothiazol-2-ylmethyl)-2,2-dichloro-1-methylcyclopropane-1-carboxamide is C[C@]1(C(=O)NCc2nc3ccccc3s2)CC1(Cl)Cl.
What is the InChIKey of (1R)-N-(1,3-benzothiazol-2-ylmethyl)-2,2-dichloro-1-methylcyclopropane-1-carboxamide?
The InChIKey is AGQWABNYEARYIS-GFCCVEGCSA-N. The full InChI is InChI=1S/C13H12Cl2N2OS/c1-12(7-13(12,14)15)11(18)16-6-10-17-8-4-2-3-5-9(8)19-10/h2-5H,6-7H2,1H3,(H,16,18)/t12-/m1/s1.
What are the key properties of (1R)-N-(1,3-benzothiazol-2-ylmethyl)-2,2-dichloro-1-methylcyclopropane-1-carboxamide?
(1R)-N-(1,3-benzothiazol-2-ylmethyl)-2,2-dichloro-1-methylcyclopropane-1-carboxamide has a molecular weight of 315.23 g/mol, XLogP of 3.50, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-N-(1,3-benzothiazol-2-ylmethyl)-2,2-dichloro-1-methylcyclopropane-1-carboxamide is sourced from PubChem (CID 31101367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).