cis-(1R,3S)-3-(2,1,3-benzothiadiazol-4-ylcarbamoyl)-2,2-dimethylcyclopropane-1-carboxylic acid

C13H13N3O3S — CID 95390556

IUPACcis-(1R,3S)-3-(2,1,3-benzothiadiazol-4-ylcarbamoyl)-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCC1(C)[C@H](C(=O)O)[C@@H]1C(=O)Nc1cccc2nsnc12
InChIInChI=1S/C13H13N3O3S/c1-13(2)8(9(13)12(18)19)11(17)14-6-4-3-5-7-10(6)16-20-15-7/h3-5,8-9H,1-2H3,(H,14,17)(H,18,19)/t8-,9+/m1/s1
InChIKeyCWUVLDUVHWWRCE-BDAKNGLRSA-N
MW291.33 g/mol
LogP1.99
Rot. Bonds3

About cis-(1R,3S)-3-(2,1,3-benzothiadiazol-4-ylcarbamoyl)-2,2-dimethylcyclopropane-1-carboxylic acid

cis-(1R,3S)-3-(2,1,3-benzothiadiazol-4-ylcarbamoyl)-2,2-dimethylcyclopropane-1-carboxylic acid (PubChem CID 95390556) has the molecular formula C13H13N3O3S and a molecular weight of 291.33 g/mol. Its IUPAC name is cis-(1R,3S)-3-(2,1,3-benzothiadiazol-4-ylcarbamoyl)-2,2-dimethylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1R,3S)-3-(2,1,3-benzothiadiazol-4-ylcarbamoyl)-2,2-dimethylcyclopropane-1-carboxylic acid
PubChem CID95390556
Molecular FormulaC13H13N3O3S
Molecular Weight291.33 g/mol
Exact Mass291.07
IUPAC Namecis-(1R,3S)-3-(2,1,3-benzothiadiazol-4-ylcarbamoyl)-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCC1(C)[C@H](C(=O)O)[C@@H]1C(=O)Nc1cccc2nsnc12
InChIInChI=1S/C13H13N3O3S/c1-13(2)8(9(13)12(18)19)11(17)14-6-4-3-5-7-10(6)16-20-15-7/h3-5,8-9H,1-2H3,(H,14,17)(H,18,19)/t8-,9+/m1/s1
InChIKeyCWUVLDUVHWWRCE-BDAKNGLRSA-N
XLogP1.99
TPSA92.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.33
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze cis-(1R,3S)-3-(2,1,3-benzothiadiazol-4-ylcarbamoyl)-2,2-dimethylcyclopropane-1-carboxylic acid with MolForge

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Related Compounds

cis-(1S,3R)-3-(2,1,3-benzothiadiazol-4-ylcarbamoyl)-2,2-dimethylcyclopropane-1-carboxylic acid
CID 95390553
trans-(1S,3S)-3-(2,1,3-benzothiadiazol-4-ylcarbamoyl)-2,2-dimethylcyclopropane-1-carboxylic acid
CID 95390554
3-[(2,3-dimethylphenyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 64836697
2-amino-N-(2,1,3-benzothiadiazol-4-yl)acetamide
CID 110470032
N-(2,1,3-benzothiadiazol-4-yl)-2-ethylbutanamide
CID 20931137
2,2-dimethyl-3-[[2-(trifluoromethyl)phenyl]carbamoyl]cyclopropane-1-carboxylic acid
CID 64837457
trans-(1S,3S)-3-[(8-fluoroquinolin-4-yl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 95859057
2,2-dimethyl-3-[[2-(methylaminomethyl)phenyl]carbamoyl]cyclopropane-1-carboxylic acid
CID 64836949
N-(2,1,3-benzothiadiazol-4-yl)-2-bromo-3-methylbutanamide
CID 43470774
cis-(1R,3S)-3-[(2,6-dibromophenyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 114093278
1-(2,1,3-benzothiadiazol-4-yl)-3-[(E)-benzylideneamino]urea
CID 76853683
cis-(1R,3S)-3-[(4-hydroxyphenyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 95392204

Frequently Asked Questions

What is the IUPAC name of cis-(1R,3S)-3-(2,1,3-benzothiadiazol-4-ylcarbamoyl)-2,2-dimethylcyclopropane-1-carboxylic acid?
The IUPAC name of cis-(1R,3S)-3-(2,1,3-benzothiadiazol-4-ylcarbamoyl)-2,2-dimethylcyclopropane-1-carboxylic acid (CID 95390556) is cis-(1R,3S)-3-(2,1,3-benzothiadiazol-4-ylcarbamoyl)-2,2-dimethylcyclopropane-1-carboxylic acid.
What is the SMILES notation for cis-(1R,3S)-3-(2,1,3-benzothiadiazol-4-ylcarbamoyl)-2,2-dimethylcyclopropane-1-carboxylic acid?
The canonical SMILES for cis-(1R,3S)-3-(2,1,3-benzothiadiazol-4-ylcarbamoyl)-2,2-dimethylcyclopropane-1-carboxylic acid is CC1(C)[C@H](C(=O)O)[C@@H]1C(=O)Nc1cccc2nsnc12.
What is the InChIKey of cis-(1R,3S)-3-(2,1,3-benzothiadiazol-4-ylcarbamoyl)-2,2-dimethylcyclopropane-1-carboxylic acid?
The InChIKey is CWUVLDUVHWWRCE-BDAKNGLRSA-N. The full InChI is InChI=1S/C13H13N3O3S/c1-13(2)8(9(13)12(18)19)11(17)14-6-4-3-5-7-10(6)16-20-15-7/h3-5,8-9H,1-2H3,(H,14,17)(H,18,19)/t8-,9+/m1/s1.
What are the key properties of cis-(1R,3S)-3-(2,1,3-benzothiadiazol-4-ylcarbamoyl)-2,2-dimethylcyclopropane-1-carboxylic acid?
cis-(1R,3S)-3-(2,1,3-benzothiadiazol-4-ylcarbamoyl)-2,2-dimethylcyclopropane-1-carboxylic acid has a molecular weight of 291.33 g/mol, XLogP of 1.99, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,3S)-3-(2,1,3-benzothiadiazol-4-ylcarbamoyl)-2,2-dimethylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 95390556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).