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

C15H16Cl2N2O2S — CID 30797762

IUPAC(1R)-N-(1,3-benzothiazol-2-yl)-2,2-dichloro-N-(2-methoxyethyl)-1-methylcyclopropane-1-carboxamide
SMILESCOCCN(C(=O)[C@@]1(C)CC1(Cl)Cl)c1nc2ccccc2s1
InChIInChI=1S/C15H16Cl2N2O2S/c1-14(9-15(14,16)17)12(20)19(7-8-21-2)13-18-10-5-3-4-6-11(10)22-13/h3-6H,7-9H2,1-2H3/t14-/m1/s1
InChIKeyVTZIOKSOGTXTBQ-CQSZACIVSA-N
MW359.28 g/mol
LogP3.86
Rot. Bonds5

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

(1R)-N-(1,3-benzothiazol-2-yl)-2,2-dichloro-N-(2-methoxyethyl)-1-methylcyclopropane-1-carboxamide (PubChem CID 30797762) has the molecular formula C15H16Cl2N2O2S and a molecular weight of 359.28 g/mol. Its IUPAC name is (1R)-N-(1,3-benzothiazol-2-yl)-2,2-dichloro-N-(2-methoxyethyl)-1-methylcyclopropane-1-carboxamide.

Molecular Properties

Compound Name(1R)-N-(1,3-benzothiazol-2-yl)-2,2-dichloro-N-(2-methoxyethyl)-1-methylcyclopropane-1-carboxamide
PubChem CID30797762
Molecular FormulaC15H16Cl2N2O2S
Molecular Weight359.28 g/mol
Exact Mass358.03
IUPAC Name(1R)-N-(1,3-benzothiazol-2-yl)-2,2-dichloro-N-(2-methoxyethyl)-1-methylcyclopropane-1-carboxamide
SMILESCOCCN(C(=O)[C@@]1(C)CC1(Cl)Cl)c1nc2ccccc2s1
InChIInChI=1S/C15H16Cl2N2O2S/c1-14(9-15(14,16)17)12(20)19(7-8-21-2)13-18-10-5-3-4-6-11(10)22-13/h3-6H,7-9H2,1-2H3/t14-/m1/s1
InChIKeyVTZIOKSOGTXTBQ-CQSZACIVSA-N
XLogP3.86
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.28
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(1,3-benzothiazol-2-yl)-2-tert-butylsulfanyl-N-(2-methoxyethyl)acetamide
CID 86921353
N-(1,3-benzothiazol-2-yl)-2,2-dichloro-N-(2-methoxy-5-methylphenyl)-1-methylcyclopropane-1-carboxamide
CID 43037485
N-(1,3-benzothiazol-2-yl)-2-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(2-methoxyethyl)acetamide
CID 55546116
N-(1,3-benzothiazol-2-yl)-2-bromo-4-fluoro-N-(2-methoxyethyl)benzamide
CID 34264564
N-(1,3-benzothiazol-2-yl)-2-(1H-indol-3-yl)-N-(2-methoxyethyl)acetamide
CID 34261879
(2R,3R)-N-(1,3-benzothiazol-2-yl)-N-(2-methoxyethyl)-2-methyloxane-3-carboxamide
CID 99795891
N-(1,3-benzothiazol-2-yl)-3-(2,4-dimethylphenoxy)-N-(2-methoxyethyl)propanamide
CID 55580882
N-(1,3-benzothiazol-2-yl)-2-(4-chloro-2-methylphenoxy)-N-(2-methoxyethyl)acetamide
CID 34262166
N-(1,3-benzothiazol-2-yl)-N-(2-methoxyethyl)-4-(trifluoromethylsulfonyl)benzamide
CID 55567700
N-[2-[1,3-benzothiazol-2-yl(2-methoxyethyl)amino]-2-oxoethyl]-5-bromo-N-methylthiophene-2-carboxamide
CID 55871506
N-(1,3-benzothiazol-2-yl)-2-chloro-5-(diethylsulfamoyl)-N-(2-methoxyethyl)benzamide
CID 55545478
N-(1,3-benzothiazol-2-yl)-2-[2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]-N-(2-methoxyethyl)acetamide
CID 55580881

Frequently Asked Questions

What is the IUPAC name of (1R)-N-(1,3-benzothiazol-2-yl)-2,2-dichloro-N-(2-methoxyethyl)-1-methylcyclopropane-1-carboxamide?
The IUPAC name of (1R)-N-(1,3-benzothiazol-2-yl)-2,2-dichloro-N-(2-methoxyethyl)-1-methylcyclopropane-1-carboxamide (CID 30797762) is (1R)-N-(1,3-benzothiazol-2-yl)-2,2-dichloro-N-(2-methoxyethyl)-1-methylcyclopropane-1-carboxamide.
What is the SMILES notation for (1R)-N-(1,3-benzothiazol-2-yl)-2,2-dichloro-N-(2-methoxyethyl)-1-methylcyclopropane-1-carboxamide?
The canonical SMILES for (1R)-N-(1,3-benzothiazol-2-yl)-2,2-dichloro-N-(2-methoxyethyl)-1-methylcyclopropane-1-carboxamide is COCCN(C(=O)[C@@]1(C)CC1(Cl)Cl)c1nc2ccccc2s1.
What is the InChIKey of (1R)-N-(1,3-benzothiazol-2-yl)-2,2-dichloro-N-(2-methoxyethyl)-1-methylcyclopropane-1-carboxamide?
The InChIKey is VTZIOKSOGTXTBQ-CQSZACIVSA-N. The full InChI is InChI=1S/C15H16Cl2N2O2S/c1-14(9-15(14,16)17)12(20)19(7-8-21-2)13-18-10-5-3-4-6-11(10)22-13/h3-6H,7-9H2,1-2H3/t14-/m1/s1.
What are the key properties of (1R)-N-(1,3-benzothiazol-2-yl)-2,2-dichloro-N-(2-methoxyethyl)-1-methylcyclopropane-1-carboxamide?
(1R)-N-(1,3-benzothiazol-2-yl)-2,2-dichloro-N-(2-methoxyethyl)-1-methylcyclopropane-1-carboxamide has a molecular weight of 359.28 g/mol, XLogP of 3.86, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-N-(1,3-benzothiazol-2-yl)-2,2-dichloro-N-(2-methoxyethyl)-1-methylcyclopropane-1-carboxamide is sourced from PubChem (CID 30797762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).