cis-(1S,3R)-3-[(6-fluoro-1,3-benzothiazol-2-yl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid

C14H13FN2O3S — CID 95389450

About cis-(1S,3R)-3-[(6-fluoro-1,3-benzothiazol-2-yl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid

cis-(1S,3R)-3-[(6-fluoro-1,3-benzothiazol-2-yl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid (PubChem CID 95389450) has the molecular formula C14H13FN2O3S and a molecular weight of 308.33 g/mol. Its IUPAC name is cis-(1S,3R)-3-[(6-fluoro-1,3-benzothiazol-2-yl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid.

Molecular Properties

• Compound Name: cis-(1S,3R)-3-[(6-fluoro-1,3-benzothiazol-2-yl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
• PubChem CID: 95389450
• Molecular Formula: C14H13FN2O3S
• Molecular Weight: 308.33 g/mol
• Exact Mass: 308.06
• IUPAC Name: cis-(1S,3R)-3-[(6-fluoro-1,3-benzothiazol-2-yl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
• SMILES: CC1(C)[C@H](C(=O)Nc2nc3ccc(F)cc3s2)[C@@H]1C(=O)O
• InChI: InChI=1S/C14H13FN2O3S/c1-14(2)9(10(14)12(19)20)11(18)17-13-16-7-4-3-6(15)5-8(7)21-13/h3-5,9-10H,1-2H3,(H,19,20)(H,16,17,18)/t9-,10+/m0/s1
• InChIKey: IUAGVVBNQDQZPC-VHSXEESVSA-N
• XLogP: 2.73
• TPSA: 79.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	308.33
LogP ≤ 5	2.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of cis-(1S,3R)-3-[(6-fluoro-1,3-benzothiazol-2-yl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?

The IUPAC name of cis-(1S,3R)-3-[(6-fluoro-1,3-benzothiazol-2-yl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid (CID 95389450) is cis-(1S,3R)-3-[(6-fluoro-1,3-benzothiazol-2-yl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid.

What is the SMILES notation for cis-(1S,3R)-3-[(6-fluoro-1,3-benzothiazol-2-yl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?

The canonical SMILES for cis-(1S,3R)-3-[(6-fluoro-1,3-benzothiazol-2-yl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid is CC1(C)[C@H](C(=O)Nc2nc3ccc(F)cc3s2)[C@@H]1C(=O)O.

What is the InChIKey of cis-(1S,3R)-3-[(6-fluoro-1,3-benzothiazol-2-yl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?

The InChIKey is IUAGVVBNQDQZPC-VHSXEESVSA-N. The full InChI is InChI=1S/C14H13FN2O3S/c1-14(2)9(10(14)12(19)20)11(18)17-13-16-7-4-3-6(15)5-8(7)21-13/h3-5,9-10H,1-2H3,(H,19,20)(H,16,17,18)/t9-,10+/m0/s1.

What are the key properties of cis-(1S,3R)-3-[(6-fluoro-1,3-benzothiazol-2-yl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?

cis-(1S,3R)-3-[(6-fluoro-1,3-benzothiazol-2-yl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid has a molecular weight of 308.33 g/mol, XLogP of 2.73, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for cis-(1S,3R)-3-[(6-fluoro-1,3-benzothiazol-2-yl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 95389450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).