3-(1,3-benzothiazol-6-ylcarbamoyl)-2,2-dimethylcyclopropane-1-carboxylic acid

C14H14N2O3S — CID 107802901

IUPAC3-(1,3-benzothiazol-6-ylcarbamoyl)-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCC1(C)C(C(=O)O)C1C(=O)Nc1ccc2ncsc2c1
InChIInChI=1S/C14H14N2O3S/c1-14(2)10(11(14)13(18)19)12(17)16-7-3-4-8-9(5-7)20-6-15-8/h3-6,10-11H,1-2H3,(H,16,17)(H,18,19)
InChIKeyRJIPPZLHZJTXPW-UHFFFAOYSA-N
MW290.34 g/mol
LogP2.59
Rot. Bonds3

About 3-(1,3-benzothiazol-6-ylcarbamoyl)-2,2-dimethylcyclopropane-1-carboxylic acid

3-(1,3-benzothiazol-6-ylcarbamoyl)-2,2-dimethylcyclopropane-1-carboxylic acid (PubChem CID 107802901) has the molecular formula C14H14N2O3S and a molecular weight of 290.34 g/mol. Its IUPAC name is 3-(1,3-benzothiazol-6-ylcarbamoyl)-2,2-dimethylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name3-(1,3-benzothiazol-6-ylcarbamoyl)-2,2-dimethylcyclopropane-1-carboxylic acid
PubChem CID107802901
Molecular FormulaC14H14N2O3S
Molecular Weight290.34 g/mol
Exact Mass290.07
IUPAC Name3-(1,3-benzothiazol-6-ylcarbamoyl)-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCC1(C)C(C(=O)O)C1C(=O)Nc1ccc2ncsc2c1
InChIInChI=1S/C14H14N2O3S/c1-14(2)10(11(14)13(18)19)12(17)16-7-3-4-8-9(5-7)20-6-15-8/h3-6,10-11H,1-2H3,(H,16,17)(H,18,19)
InChIKeyRJIPPZLHZJTXPW-UHFFFAOYSA-N
XLogP2.59
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.34
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(2,3-dimethylquinoxalin-6-yl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 56762736
2-amino-N-(1,3-benzothiazol-6-yl)-2-methylpropanamide
CID 83634070
cis-(1R,3S)-3-[(3,4-dimethylphenyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 114091670
3-[(3,4-difluorophenyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 64837269
N-(1,3-benzothiazol-6-yl)-4-(methylamino)oxolane-3-carboxamide
CID 107805191
trans-(1R,3R)-3-[(4-acetyl-3-hydroxyphenyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 95392124
2-amino-N-(1,3-benzothiazol-6-yl)-2-ethylbutanamide
CID 107805169
3-(1,3-benzothiazol-6-ylamino)-2,2-dimethyl-3-oxopropanoic acid
CID 114002723
cis-(1R,3S)-3-[(4-hydroxyphenyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 95392204
methyl 2-(1,3-benzothiazol-6-ylamino)-2-oxoacetate
CID 107800350
cis-(1S,3R)-3-[(6-chloro-3-pyridinyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 95389956
2-amino-N-(1,3-benzothiazol-6-yl)-2-methylbutanamide
CID 114003191

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzothiazol-6-ylcarbamoyl)-2,2-dimethylcyclopropane-1-carboxylic acid?
The IUPAC name of 3-(1,3-benzothiazol-6-ylcarbamoyl)-2,2-dimethylcyclopropane-1-carboxylic acid (CID 107802901) is 3-(1,3-benzothiazol-6-ylcarbamoyl)-2,2-dimethylcyclopropane-1-carboxylic acid.
What is the SMILES notation for 3-(1,3-benzothiazol-6-ylcarbamoyl)-2,2-dimethylcyclopropane-1-carboxylic acid?
The canonical SMILES for 3-(1,3-benzothiazol-6-ylcarbamoyl)-2,2-dimethylcyclopropane-1-carboxylic acid is CC1(C)C(C(=O)O)C1C(=O)Nc1ccc2ncsc2c1.
What is the InChIKey of 3-(1,3-benzothiazol-6-ylcarbamoyl)-2,2-dimethylcyclopropane-1-carboxylic acid?
The InChIKey is RJIPPZLHZJTXPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O3S/c1-14(2)10(11(14)13(18)19)12(17)16-7-3-4-8-9(5-7)20-6-15-8/h3-6,10-11H,1-2H3,(H,16,17)(H,18,19).
What are the key properties of 3-(1,3-benzothiazol-6-ylcarbamoyl)-2,2-dimethylcyclopropane-1-carboxylic acid?
3-(1,3-benzothiazol-6-ylcarbamoyl)-2,2-dimethylcyclopropane-1-carboxylic acid has a molecular weight of 290.34 g/mol, XLogP of 2.59, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzothiazol-6-ylcarbamoyl)-2,2-dimethylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 107802901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).