3-[(6-chloro-1,3-benzothiazol-2-yl)carbamoyl-methylamino]propanoic acid

C12H12ClN3O3S — CID 61181031

IUPAC3-[(6-chloro-1,3-benzothiazol-2-yl)carbamoyl-methylamino]propanoic acid
SMILESCN(CCC(=O)O)C(=O)Nc1nc2ccc(Cl)cc2s1
InChIInChI=1S/C12H12ClN3O3S/c1-16(5-4-10(17)18)12(19)15-11-14-8-3-2-7(13)6-9(8)20-11/h2-3,6H,4-5H2,1H3,(H,17,18)(H,14,15,19)
InChIKeyFOGMHOAVOGSFBR-UHFFFAOYSA-N
MW313.77 g/mol
LogP2.89
Rot. Bonds4

About 3-[(6-chloro-1,3-benzothiazol-2-yl)carbamoyl-methylamino]propanoic acid

3-[(6-chloro-1,3-benzothiazol-2-yl)carbamoyl-methylamino]propanoic acid (PubChem CID 61181031) has the molecular formula C12H12ClN3O3S and a molecular weight of 313.77 g/mol. Its IUPAC name is 3-[(6-chloro-1,3-benzothiazol-2-yl)carbamoyl-methylamino]propanoic acid.

Molecular Properties

Compound Name3-[(6-chloro-1,3-benzothiazol-2-yl)carbamoyl-methylamino]propanoic acid
PubChem CID61181031
Molecular FormulaC12H12ClN3O3S
Molecular Weight313.77 g/mol
Exact Mass313.03
IUPAC Name3-[(6-chloro-1,3-benzothiazol-2-yl)carbamoyl-methylamino]propanoic acid
SMILESCN(CCC(=O)O)C(=O)Nc1nc2ccc(Cl)cc2s1
InChIInChI=1S/C12H12ClN3O3S/c1-16(5-4-10(17)18)12(19)15-11-14-8-3-2-7(13)6-9(8)20-11/h2-3,6H,4-5H2,1H3,(H,17,18)(H,14,15,19)
InChIKeyFOGMHOAVOGSFBR-UHFFFAOYSA-N
XLogP2.89
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.77
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

6-[(6-chloro-1,3-benzothiazol-2-yl)amino]-6-oxohexanoic acid
CID 43529458
3-[(6-chloro-1,3-benzothiazol-2-yl)carbamoylamino]propanoic acid
CID 61183125
N-(6-chloro-1,3-benzothiazol-2-yl)-4-oxo-4-phenylbutanamide
CID 71454867
N-(6-chloro-1,3-benzothiazol-2-yl)-4-(dipropylsulfamoyl)benzamide
CID 2320699
4-chloro-N-(6-chloro-1,3-benzothiazol-2-yl)benzamide
CID 739315
2-amino-N-(6-chloro-1,3-benzothiazol-2-yl)-2-methylbutanamide
CID 79790796
N-(6-chloro-1,3-benzothiazol-2-yl)-5-(ethylamino)-1,3,4-thiadiazole-2-carboxamide
CID 80619477
2-(benzenesulfonyl)-N-(6-chloro-1,3-benzothiazol-2-yl)acetamide
CID 7544410
N-(6-chloro-1,3-benzothiazol-2-yl)-2,2,2-trifluoroacetamide
CID 4099366
1-N,2-N-bis(6-chloro-1,3-benzothiazol-2-yl)benzene-1,2-dicarboxamide
CID 4651435
1-ethyl-3-(6-methoxy-1,3-benzothiazol-2-yl)-1-methylurea
CID 115603712
(1S,6S)-6-[(6-chloro-1,3-benzothiazol-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 840087

Frequently Asked Questions

What is the IUPAC name of 3-[(6-chloro-1,3-benzothiazol-2-yl)carbamoyl-methylamino]propanoic acid?
The IUPAC name of 3-[(6-chloro-1,3-benzothiazol-2-yl)carbamoyl-methylamino]propanoic acid (CID 61181031) is 3-[(6-chloro-1,3-benzothiazol-2-yl)carbamoyl-methylamino]propanoic acid.
What is the SMILES notation for 3-[(6-chloro-1,3-benzothiazol-2-yl)carbamoyl-methylamino]propanoic acid?
The canonical SMILES for 3-[(6-chloro-1,3-benzothiazol-2-yl)carbamoyl-methylamino]propanoic acid is CN(CCC(=O)O)C(=O)Nc1nc2ccc(Cl)cc2s1.
What is the InChIKey of 3-[(6-chloro-1,3-benzothiazol-2-yl)carbamoyl-methylamino]propanoic acid?
The InChIKey is FOGMHOAVOGSFBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClN3O3S/c1-16(5-4-10(17)18)12(19)15-11-14-8-3-2-7(13)6-9(8)20-11/h2-3,6H,4-5H2,1H3,(H,17,18)(H,14,15,19).
What are the key properties of 3-[(6-chloro-1,3-benzothiazol-2-yl)carbamoyl-methylamino]propanoic acid?
3-[(6-chloro-1,3-benzothiazol-2-yl)carbamoyl-methylamino]propanoic acid has a molecular weight of 313.77 g/mol, XLogP of 2.89, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-chloro-1,3-benzothiazol-2-yl)carbamoyl-methylamino]propanoic acid is sourced from PubChem (CID 61181031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).