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

C11H10ClN3O3S — CID 61183125

IUPAC3-[(6-chloro-1,3-benzothiazol-2-yl)carbamoylamino]propanoic acid
SMILESO=C(O)CCNC(=O)Nc1nc2ccc(Cl)cc2s1
InChIInChI=1S/C11H10ClN3O3S/c12-6-1-2-7-8(5-6)19-11(14-7)15-10(18)13-4-3-9(16)17/h1-2,5H,3-4H2,(H,16,17)(H2,13,14,15,18)
InChIKeyFQLJGITVVRRFNZ-UHFFFAOYSA-N
MW299.74 g/mol
LogP2.55
Rot. Bonds4

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

3-[(6-chloro-1,3-benzothiazol-2-yl)carbamoylamino]propanoic acid (PubChem CID 61183125) has the molecular formula C11H10ClN3O3S and a molecular weight of 299.74 g/mol. Its IUPAC name is 3-[(6-chloro-1,3-benzothiazol-2-yl)carbamoylamino]propanoic acid.

Molecular Properties

Compound Name3-[(6-chloro-1,3-benzothiazol-2-yl)carbamoylamino]propanoic acid
PubChem CID61183125
Molecular FormulaC11H10ClN3O3S
Molecular Weight299.74 g/mol
Exact Mass299.01
IUPAC Name3-[(6-chloro-1,3-benzothiazol-2-yl)carbamoylamino]propanoic acid
SMILESO=C(O)CCNC(=O)Nc1nc2ccc(Cl)cc2s1
InChIInChI=1S/C11H10ClN3O3S/c12-6-1-2-7-8(5-6)19-11(14-7)15-10(18)13-4-3-9(16)17/h1-2,5H,3-4H2,(H,16,17)(H2,13,14,15,18)
InChIKeyFQLJGITVVRRFNZ-UHFFFAOYSA-N
XLogP2.55
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.74
LogP ≤ 52.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

6-[(6-chloro-1,3-benzothiazol-2-yl)amino]-6-oxohexanoic acid
CID 43529458
1-[[(6-chloro-1,3-benzothiazol-2-yl)carbamoylamino]methyl]cyclopropane-1-carboxylic acid
CID 115451119
3-[(6-chloro-1,3-benzothiazol-2-yl)carbamoyl-methylamino]propanoic acid
CID 61181031
1-(6-chloro-1,3-benzothiazol-2-yl)-3-(pyridin-3-ylmethyl)urea
CID 110706299
N-(6-chloro-1,3-benzothiazol-2-yl)-4-oxo-4-phenylbutanamide
CID 71454867
4-chloro-N-(6-chloro-1,3-benzothiazol-2-yl)benzamide
CID 739315
3-[(6-chloro-1,3-benzothiazol-2-yl)amino]-N-propylpropanamide
CID 79525880
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
4-[(6-chloro-1,3-benzothiazol-2-yl)amino]butanamide
CID 79526160
3,5-diamino-N-(6-chloro-1,3-benzothiazol-2-yl)benzamide
CID 61091396
2-hydroxy-4-[(6-methyl-1,3-benzothiazol-2-yl)carbamoylamino]butanoic acid
CID 107837907

Frequently Asked Questions

What is the IUPAC name of 3-[(6-chloro-1,3-benzothiazol-2-yl)carbamoylamino]propanoic acid?
The IUPAC name of 3-[(6-chloro-1,3-benzothiazol-2-yl)carbamoylamino]propanoic acid (CID 61183125) is 3-[(6-chloro-1,3-benzothiazol-2-yl)carbamoylamino]propanoic acid.
What is the SMILES notation for 3-[(6-chloro-1,3-benzothiazol-2-yl)carbamoylamino]propanoic acid?
The canonical SMILES for 3-[(6-chloro-1,3-benzothiazol-2-yl)carbamoylamino]propanoic acid is O=C(O)CCNC(=O)Nc1nc2ccc(Cl)cc2s1.
What is the InChIKey of 3-[(6-chloro-1,3-benzothiazol-2-yl)carbamoylamino]propanoic acid?
The InChIKey is FQLJGITVVRRFNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClN3O3S/c12-6-1-2-7-8(5-6)19-11(14-7)15-10(18)13-4-3-9(16)17/h1-2,5H,3-4H2,(H,16,17)(H2,13,14,15,18).
What are the key properties of 3-[(6-chloro-1,3-benzothiazol-2-yl)carbamoylamino]propanoic acid?
3-[(6-chloro-1,3-benzothiazol-2-yl)carbamoylamino]propanoic acid has a molecular weight of 299.74 g/mol, XLogP of 2.55, 4 rotatable bonds, 3 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)carbamoylamino]propanoic acid is sourced from PubChem (CID 61183125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).