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

C13H15N3O4S — CID 62638641

IUPAC2-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl-methylamino]propanoic acid
SMILESCOc1ccc2nc(NC(=O)N(C)C(C)C(=O)O)sc2c1
InChIInChI=1S/C13H15N3O4S/c1-7(11(17)18)16(2)13(19)15-12-14-9-5-4-8(20-3)6-10(9)21-12/h4-7H,1-3H3,(H,17,18)(H,14,15,19)
InChIKeyASGIKIPSFHPDED-UHFFFAOYSA-N
MW309.35 g/mol
LogP2.24
Rot. Bonds4

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

2-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl-methylamino]propanoic acid (PubChem CID 62638641) has the molecular formula C13H15N3O4S and a molecular weight of 309.35 g/mol. Its IUPAC name is 2-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl-methylamino]propanoic acid.

Molecular Properties

Compound Name2-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl-methylamino]propanoic acid
PubChem CID62638641
Molecular FormulaC13H15N3O4S
Molecular Weight309.35 g/mol
Exact Mass309.08
IUPAC Name2-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl-methylamino]propanoic acid
SMILESCOc1ccc2nc(NC(=O)N(C)C(C)C(=O)O)sc2c1
InChIInChI=1S/C13H15N3O4S/c1-7(11(17)18)16(2)13(19)15-12-14-9-5-4-8(20-3)6-10(9)21-12/h4-7H,1-3H3,(H,17,18)(H,14,15,19)
InChIKeyASGIKIPSFHPDED-UHFFFAOYSA-N
XLogP2.24
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.35
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-ethyl-3-(6-methoxy-1,3-benzothiazol-2-yl)-1-methylurea
CID 115603712
4-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2,3-dimethyl-4-oxobutanoic acid
CID 103496132
N-(6-methoxy-1,3-benzothiazol-2-yl)-2-sulfanylpropanamide
CID 107020679
1-[1-(2-fluorophenyl)ethyl]-3-(6-methoxy-1,3-benzothiazol-2-yl)-1-methylurea
CID 71889607
3-(6-methoxy-1,3-benzothiazol-2-yl)-1,1-bis(methylsulfanyl)urea
CID 22299752
N-(6-methoxy-1,3-benzothiazol-2-yl)propanamide
CID 718596
N-(6-methoxy-1,3-benzothiazol-2-yl)cyclopropanecarboxamide
CID 863482
4-methoxy-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide
CID 584682
1-(2-cyclopropyl-2-hydroxyethyl)-3-(6-methoxy-1,3-benzothiazol-2-yl)-1-methylurea
CID 139010383
3-amino-N-(6-methoxy-1,3-benzothiazol-2-yl)butanamide
CID 54924268
(3S)-N-(6-methoxy-1,3-benzothiazol-2-yl)-3-phenylbutanamide
CID 1122597
(2S)-2-amino-N-[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]-N-methylpropanamide
CID 134235960

Frequently Asked Questions

What is the IUPAC name of 2-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl-methylamino]propanoic acid?
The IUPAC name of 2-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl-methylamino]propanoic acid (CID 62638641) is 2-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl-methylamino]propanoic acid.
What is the SMILES notation for 2-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl-methylamino]propanoic acid?
The canonical SMILES for 2-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl-methylamino]propanoic acid is COc1ccc2nc(NC(=O)N(C)C(C)C(=O)O)sc2c1.
What is the InChIKey of 2-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl-methylamino]propanoic acid?
The InChIKey is ASGIKIPSFHPDED-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O4S/c1-7(11(17)18)16(2)13(19)15-12-14-9-5-4-8(20-3)6-10(9)21-12/h4-7H,1-3H3,(H,17,18)(H,14,15,19).
What are the key properties of 2-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl-methylamino]propanoic acid?
2-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl-methylamino]propanoic acid has a molecular weight of 309.35 g/mol, XLogP of 2.24, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl-methylamino]propanoic acid is sourced from PubChem (CID 62638641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).