N-(1,3-benzothiazol-2-ylmethyl)-2,2-dichlorocyclopropane-1-carboxamide

C12H10Cl2N2OS — CID 78778260

IUPACN-(1,3-benzothiazol-2-ylmethyl)-2,2-dichlorocyclopropane-1-carboxamide
SMILESO=C(NCc1nc2ccccc2s1)C1CC1(Cl)Cl
InChIInChI=1S/C12H10Cl2N2OS/c13-12(14)5-7(12)11(17)15-6-10-16-8-3-1-2-4-9(8)18-10/h1-4,7H,5-6H2,(H,15,17)
InChIKeyPGBMUFMYHKVUPV-UHFFFAOYSA-N
MW301.20 g/mol
LogP3.11
Rot. Bonds3

About N-(1,3-benzothiazol-2-ylmethyl)-2,2-dichlorocyclopropane-1-carboxamide

N-(1,3-benzothiazol-2-ylmethyl)-2,2-dichlorocyclopropane-1-carboxamide (PubChem CID 78778260) has the molecular formula C12H10Cl2N2OS and a molecular weight of 301.20 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-ylmethyl)-2,2-dichlorocyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-ylmethyl)-2,2-dichlorocyclopropane-1-carboxamide
PubChem CID78778260
Molecular FormulaC12H10Cl2N2OS
Molecular Weight301.20 g/mol
Exact Mass299.99
IUPAC NameN-(1,3-benzothiazol-2-ylmethyl)-2,2-dichlorocyclopropane-1-carboxamide
SMILESO=C(NCc1nc2ccccc2s1)C1CC1(Cl)Cl
InChIInChI=1S/C12H10Cl2N2OS/c13-12(14)5-7(12)11(17)15-6-10-16-8-3-1-2-4-9(8)18-10/h1-4,7H,5-6H2,(H,15,17)
InChIKeyPGBMUFMYHKVUPV-UHFFFAOYSA-N
XLogP3.11
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.20
LogP ≤ 53.11
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

N-(1,3-benzothiazol-2-ylmethyl)cyclopropanecarboxamide
CID 18110639
N-(1,3-benzothiazol-2-ylmethyl)-2-hydroxycyclopentane-1-carboxamide
CID 110013892
2-(1,3-benzothiazol-2-ylmethylcarbamoyl)cyclopropane-1-carboxylic acid
CID 54867516
(4R)-N-(1,3-benzothiazol-2-ylmethyl)-2-oxo-1-oxaspiro[4.4]nonane-4-carboxamide
CID 125165859
(1R)-N-(1,3-benzothiazol-2-ylmethyl)-2,2-dichloro-1-methylcyclopropane-1-carboxamide
CID 31101367
1-(1,3-benzothiazol-2-ylmethyl)-3-methylurea
CID 23548661
1-amino-N-(1,3-benzothiazol-2-ylmethyl)cyclopropane-1-carboxamide;hydrochloride
CID 119686687
N-(1,3-benzothiazol-2-ylmethyl)-2-chloro-2,2-difluoroacetamide
CID 86817053
(2R)-N-(1,3-benzothiazol-2-ylmethyl)piperidine-2-carboxamide
CID 103808102
N-(1,3-benzothiazol-2-ylmethyl)-1,3-thiazolidine-4-carboxamide
CID 61248397
N-(1,3-benzothiazol-2-ylmethyl)piperidine-3-carboxamide;hydrochloride
CID 119269748
(2S,5R)-5-(aminomethyl)-N-(1,3-benzothiazol-2-ylmethyl)oxolane-2-carboxamide
CID 120784128

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-ylmethyl)-2,2-dichlorocyclopropane-1-carboxamide?
The IUPAC name of N-(1,3-benzothiazol-2-ylmethyl)-2,2-dichlorocyclopropane-1-carboxamide (CID 78778260) is N-(1,3-benzothiazol-2-ylmethyl)-2,2-dichlorocyclopropane-1-carboxamide.
What is the SMILES notation for N-(1,3-benzothiazol-2-ylmethyl)-2,2-dichlorocyclopropane-1-carboxamide?
The canonical SMILES for N-(1,3-benzothiazol-2-ylmethyl)-2,2-dichlorocyclopropane-1-carboxamide is O=C(NCc1nc2ccccc2s1)C1CC1(Cl)Cl.
What is the InChIKey of N-(1,3-benzothiazol-2-ylmethyl)-2,2-dichlorocyclopropane-1-carboxamide?
The InChIKey is PGBMUFMYHKVUPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10Cl2N2OS/c13-12(14)5-7(12)11(17)15-6-10-16-8-3-1-2-4-9(8)18-10/h1-4,7H,5-6H2,(H,15,17).
What are the key properties of N-(1,3-benzothiazol-2-ylmethyl)-2,2-dichlorocyclopropane-1-carboxamide?
N-(1,3-benzothiazol-2-ylmethyl)-2,2-dichlorocyclopropane-1-carboxamide has a molecular weight of 301.20 g/mol, XLogP of 3.11, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-ylmethyl)-2,2-dichlorocyclopropane-1-carboxamide is sourced from PubChem (CID 78778260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).