3-[1,3-benzothiazol-6-ylcarbamoyl(cyclopropyl)amino]propanoic acid

C14H15N3O3S — CID 107806091

IUPAC3-[1,3-benzothiazol-6-ylcarbamoyl(cyclopropyl)amino]propanoic acid
SMILESO=C(O)CCN(C(=O)Nc1ccc2ncsc2c1)C1CC1
InChIInChI=1S/C14H15N3O3S/c18-13(19)5-6-17(10-2-3-10)14(20)16-9-1-4-11-12(7-9)21-8-15-11/h1,4,7-8,10H,2-3,5-6H2,(H,16,20)(H,18,19)
InChIKeyDKARNKFMZDTCJS-UHFFFAOYSA-N
MW305.36 g/mol
LogP2.77
Rot. Bonds5

About 3-[1,3-benzothiazol-6-ylcarbamoyl(cyclopropyl)amino]propanoic acid

3-[1,3-benzothiazol-6-ylcarbamoyl(cyclopropyl)amino]propanoic acid (PubChem CID 107806091) has the molecular formula C14H15N3O3S and a molecular weight of 305.36 g/mol. Its IUPAC name is 3-[1,3-benzothiazol-6-ylcarbamoyl(cyclopropyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[1,3-benzothiazol-6-ylcarbamoyl(cyclopropyl)amino]propanoic acid
PubChem CID107806091
Molecular FormulaC14H15N3O3S
Molecular Weight305.36 g/mol
Exact Mass305.08
IUPAC Name3-[1,3-benzothiazol-6-ylcarbamoyl(cyclopropyl)amino]propanoic acid
SMILESO=C(O)CCN(C(=O)Nc1ccc2ncsc2c1)C1CC1
InChIInChI=1S/C14H15N3O3S/c18-13(19)5-6-17(10-2-3-10)14(20)16-9-1-4-11-12(7-9)21-8-15-11/h1,4,7-8,10H,2-3,5-6H2,(H,16,20)(H,18,19)
InChIKeyDKARNKFMZDTCJS-UHFFFAOYSA-N
XLogP2.77
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.36
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[1,3-benzothiazole-6-carbonyl(cyclopropyl)amino]propanoic acid
CID 60845605
3-[cyclopropyl-[(3-fluoro-4-methylphenyl)carbamoyl]amino]propanoic acid
CID 61191910
N-(1,3-benzothiazol-6-yl)oxolane-2-carboxamide
CID 24865983
N-(1,3-benzothiazol-6-yl)-4-hydroxybutanamide
CID 107801616
1-(1,3-benzothiazol-6-ylmethyl)-3-(4-cyanophenyl)-1-(1-methylpiperidin-4-yl)urea
CID 151392941
3-[(3-chloro-4-methoxyphenyl)carbamoyl-cyclopropylamino]propanoic acid
CID 61182925
3-[cyclopropyl-[(3,4,5-trifluorophenyl)carbamoyl]amino]propanoic acid
CID 62813928
N-(1,3-benzothiazol-6-yl)-4-(methylamino)oxolane-3-carboxamide
CID 107805191
3-(1,3-benzothiazol-6-ylamino)-2,2-dimethyl-3-oxopropanoic acid
CID 114002723
2,2,2-trifluoroethyl N-(1,3-benzothiazol-6-yl)carbamate
CID 103280971
(E)-4-(1,3-benzothiazol-6-ylcarbamoylamino)-4-oxobut-2-enoic acid
CID 107805868
N-(1,3-benzothiazol-6-yl)-2-piperidin-4-ylsulfanylacetamide
CID 107805145

Frequently Asked Questions

What is the IUPAC name of 3-[1,3-benzothiazol-6-ylcarbamoyl(cyclopropyl)amino]propanoic acid?
The IUPAC name of 3-[1,3-benzothiazol-6-ylcarbamoyl(cyclopropyl)amino]propanoic acid (CID 107806091) is 3-[1,3-benzothiazol-6-ylcarbamoyl(cyclopropyl)amino]propanoic acid.
What is the SMILES notation for 3-[1,3-benzothiazol-6-ylcarbamoyl(cyclopropyl)amino]propanoic acid?
The canonical SMILES for 3-[1,3-benzothiazol-6-ylcarbamoyl(cyclopropyl)amino]propanoic acid is O=C(O)CCN(C(=O)Nc1ccc2ncsc2c1)C1CC1.
What is the InChIKey of 3-[1,3-benzothiazol-6-ylcarbamoyl(cyclopropyl)amino]propanoic acid?
The InChIKey is DKARNKFMZDTCJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O3S/c18-13(19)5-6-17(10-2-3-10)14(20)16-9-1-4-11-12(7-9)21-8-15-11/h1,4,7-8,10H,2-3,5-6H2,(H,16,20)(H,18,19).
What are the key properties of 3-[1,3-benzothiazol-6-ylcarbamoyl(cyclopropyl)amino]propanoic acid?
3-[1,3-benzothiazol-6-ylcarbamoyl(cyclopropyl)amino]propanoic acid has a molecular weight of 305.36 g/mol, XLogP of 2.77, 5 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(cyclopropyl)amino]propanoic acid is sourced from PubChem (CID 107806091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).