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

C13H13N3O3S — CID 95390554

IUPACtrans-(1S,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-RKDXNWHRSA-N
MW291.33 g/mol
LogP1.99
Rot. Bonds3

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

trans-(1S,3S)-3-(2,1,3-benzothiadiazol-4-ylcarbamoyl)-2,2-dimethylcyclopropane-1-carboxylic acid (PubChem CID 95390554) has the molecular formula C13H13N3O3S and a molecular weight of 291.33 g/mol. Its IUPAC name is trans-(1S,3S)-3-(2,1,3-benzothiadiazol-4-ylcarbamoyl)-2,2-dimethylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,3S)-3-(2,1,3-benzothiadiazol-4-ylcarbamoyl)-2,2-dimethylcyclopropane-1-carboxylic acid
PubChem CID95390554
Molecular FormulaC13H13N3O3S
Molecular Weight291.33 g/mol
Exact Mass291.07
IUPAC Nametrans-(1S,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-RKDXNWHRSA-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 trans-(1S,3S)-3-(2,1,3-benzothiadiazol-4-ylcarbamoyl)-2,2-dimethylcyclopropane-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of trans-(1S,3S)-3-(2,1,3-benzothiadiazol-4-ylcarbamoyl)-2,2-dimethylcyclopropane-1-carboxylic acid?
The IUPAC name of trans-(1S,3S)-3-(2,1,3-benzothiadiazol-4-ylcarbamoyl)-2,2-dimethylcyclopropane-1-carboxylic acid (CID 95390554) is trans-(1S,3S)-3-(2,1,3-benzothiadiazol-4-ylcarbamoyl)-2,2-dimethylcyclopropane-1-carboxylic acid.
What is the SMILES notation for trans-(1S,3S)-3-(2,1,3-benzothiadiazol-4-ylcarbamoyl)-2,2-dimethylcyclopropane-1-carboxylic acid?
The canonical SMILES for trans-(1S,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 trans-(1S,3S)-3-(2,1,3-benzothiadiazol-4-ylcarbamoyl)-2,2-dimethylcyclopropane-1-carboxylic acid?
The InChIKey is CWUVLDUVHWWRCE-RKDXNWHRSA-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 trans-(1S,3S)-3-(2,1,3-benzothiadiazol-4-ylcarbamoyl)-2,2-dimethylcyclopropane-1-carboxylic acid?
trans-(1S,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 trans-(1S,3S)-3-(2,1,3-benzothiadiazol-4-ylcarbamoyl)-2,2-dimethylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 95390554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).