(2R)-2-[[(6-methoxy-1,3-benzothiazol-2-yl)-methylsulfanylmethylidene]amino]propanoic acid

C13H14N2O3S2 — CID 71095541

IUPAC(2R)-2-[[(6-methoxy-1,3-benzothiazol-2-yl)-methylsulfanylmethylidene]amino]propanoic acid
SMILESCOc1ccc2nc(/C(=N/[C@H](C)C(=O)O)SC)sc2c1
InChIInChI=1S/C13H14N2O3S2/c1-7(13(16)17)14-11(19-3)12-15-9-5-4-8(18-2)6-10(9)20-12/h4-7H,1-3H3,(H,16,17)/b14-11-/t7-/m1/s1
InChIKeyGESOMKXXFSLLNH-ODFQPRPBSA-N
MW310.40 g/mol
LogP2.89
Rot. Bonds4

About (2R)-2-[[(6-methoxy-1,3-benzothiazol-2-yl)-methylsulfanylmethylidene]amino]propanoic acid

(2R)-2-[[(6-methoxy-1,3-benzothiazol-2-yl)-methylsulfanylmethylidene]amino]propanoic acid (PubChem CID 71095541) has the molecular formula C13H14N2O3S2 and a molecular weight of 310.40 g/mol. Its IUPAC name is (2R)-2-[[(6-methoxy-1,3-benzothiazol-2-yl)-methylsulfanylmethylidene]amino]propanoic acid.

Molecular Properties

Compound Name(2R)-2-[[(6-methoxy-1,3-benzothiazol-2-yl)-methylsulfanylmethylidene]amino]propanoic acid
PubChem CID71095541
Molecular FormulaC13H14N2O3S2
Molecular Weight310.40 g/mol
Exact Mass310.04
IUPAC Name(2R)-2-[[(6-methoxy-1,3-benzothiazol-2-yl)-methylsulfanylmethylidene]amino]propanoic acid
SMILESCOc1ccc2nc(/C(=N/[C@H](C)C(=O)O)SC)sc2c1
InChIInChI=1S/C13H14N2O3S2/c1-7(13(16)17)14-11(19-3)12-15-9-5-4-8(18-2)6-10(9)20-12/h4-7H,1-3H3,(H,16,17)/b14-11-/t7-/m1/s1
InChIKeyGESOMKXXFSLLNH-ODFQPRPBSA-N
XLogP2.89
TPSA71.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.40
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

6-methoxy-1,3-benzothiazole-2-carboxamide
CID 539282
sodium 6-methoxy-1,3-benzothiazole-2-carboxylate
CID 23680135
4-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2,3-dimethyl-4-oxobutanoic acid
CID 103496132
6-propan-2-yloxy-1,3-benzothiazole-2-carboxamide
CID 119085444
2-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl-methylamino]propanoic acid
CID 62638641
5-methoxy-1,3-benzothiazole-2-carboxylic acid
CID 45077357
3-(6-methoxy-1,3-benzothiazol-2-yl)-1,1-bis(methylsulfanyl)urea
CID 22299752
ethyl 3-(6-methoxy-1,3-benzothiazol-2-yl)-3-oxopropanoate
CID 22059303
2-[(5-methoxy-1,3-benzothiazole-2-carbonyl)amino]propanoic acid
CID 110485627
3-(6-methoxy-1,3-benzothiazol-2-yl)prop-2-enoic acid
CID 131887333
6-methoxy-2-[(6-methoxy-1,3-benzothiazol-2-yl)disulfanyl]-1,3-benzothiazole
CID 20537765
N-(6-methoxy-1,3-benzothiazol-2-yl)-2-sulfanylpropanamide
CID 107020679

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(6-methoxy-1,3-benzothiazol-2-yl)-methylsulfanylmethylidene]amino]propanoic acid?
The IUPAC name of (2R)-2-[[(6-methoxy-1,3-benzothiazol-2-yl)-methylsulfanylmethylidene]amino]propanoic acid (CID 71095541) is (2R)-2-[[(6-methoxy-1,3-benzothiazol-2-yl)-methylsulfanylmethylidene]amino]propanoic acid.
What is the SMILES notation for (2R)-2-[[(6-methoxy-1,3-benzothiazol-2-yl)-methylsulfanylmethylidene]amino]propanoic acid?
The canonical SMILES for (2R)-2-[[(6-methoxy-1,3-benzothiazol-2-yl)-methylsulfanylmethylidene]amino]propanoic acid is COc1ccc2nc(/C(=N/[C@H](C)C(=O)O)SC)sc2c1.
What is the InChIKey of (2R)-2-[[(6-methoxy-1,3-benzothiazol-2-yl)-methylsulfanylmethylidene]amino]propanoic acid?
The InChIKey is GESOMKXXFSLLNH-ODFQPRPBSA-N. The full InChI is InChI=1S/C13H14N2O3S2/c1-7(13(16)17)14-11(19-3)12-15-9-5-4-8(18-2)6-10(9)20-12/h4-7H,1-3H3,(H,16,17)/b14-11-/t7-/m1/s1.
What are the key properties of (2R)-2-[[(6-methoxy-1,3-benzothiazol-2-yl)-methylsulfanylmethylidene]amino]propanoic acid?
(2R)-2-[[(6-methoxy-1,3-benzothiazol-2-yl)-methylsulfanylmethylidene]amino]propanoic acid has a molecular weight of 310.40 g/mol, XLogP of 2.89, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[(6-methoxy-1,3-benzothiazol-2-yl)-methylsulfanylmethylidene]amino]propanoic acid is sourced from PubChem (CID 71095541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).