3-[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylpropanoic acid

C13H14N2O4S2 — CID 11953106

IUPAC3-[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylpropanoic acid
SMILESCOc1ccc2nc(NC(=O)CSCCC(=O)O)sc2c1
InChIInChI=1S/C13H14N2O4S2/c1-19-8-2-3-9-10(6-8)21-13(14-9)15-11(16)7-20-5-4-12(17)18/h2-3,6H,4-5,7H2,1H3,(H,17,18)(H,14,15,16)
InChIKeyLTIGEXLTHMEICO-UHFFFAOYSA-N
MW326.40 g/mol
LogP2.45
Rot. Bonds7

About 3-[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylpropanoic acid

3-[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylpropanoic acid (PubChem CID 11953106) has the molecular formula C13H14N2O4S2 and a molecular weight of 326.40 g/mol. Its IUPAC name is 3-[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylpropanoic acid.

Molecular Properties

Compound Name3-[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylpropanoic acid
PubChem CID11953106
Molecular FormulaC13H14N2O4S2
Molecular Weight326.40 g/mol
Exact Mass326.04
IUPAC Name3-[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylpropanoic acid
SMILESCOc1ccc2nc(NC(=O)CSCCC(=O)O)sc2c1
InChIInChI=1S/C13H14N2O4S2/c1-19-8-2-3-9-10(6-8)21-13(14-9)15-11(16)7-20-5-4-12(17)18/h2-3,6H,4-5,7H2,1H3,(H,17,18)(H,14,15,16)
InChIKeyLTIGEXLTHMEICO-UHFFFAOYSA-N
XLogP2.45
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(6-methoxy-1,3-benzothiazol-2-yl)propanamide
CID 718596
N-(6-methoxy-1,3-benzothiazol-2-yl)-3-pyrrol-1-ylpropanamide
CID 3237471
2-(1,3-benzothiazol-2-ylsulfanyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide
CID 1238182
N-(6-methoxy-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfanylpropanamide
CID 7545140
2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide
CID 655324
N-(6-methoxy-1,3-benzothiazol-2-yl)-5-oxo-5-phenylpentanamide
CID 108807550
2-ethoxy-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide
CID 2163146
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
2-(4-methoxyphenyl)sulfanyl-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)acetamide
CID 41320931
3-(benzenesulfonyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)propanamide
CID 6484634
2-(4-chlorophenyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide
CID 708592

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylpropanoic acid?
The IUPAC name of 3-[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylpropanoic acid (CID 11953106) is 3-[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylpropanoic acid.
What is the SMILES notation for 3-[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylpropanoic acid?
The canonical SMILES for 3-[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylpropanoic acid is COc1ccc2nc(NC(=O)CSCCC(=O)O)sc2c1.
What is the InChIKey of 3-[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylpropanoic acid?
The InChIKey is LTIGEXLTHMEICO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O4S2/c1-19-8-2-3-9-10(6-8)21-13(14-9)15-11(16)7-20-5-4-12(17)18/h2-3,6H,4-5,7H2,1H3,(H,17,18)(H,14,15,16).
What are the key properties of 3-[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylpropanoic acid?
3-[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylpropanoic acid has a molecular weight of 326.40 g/mol, XLogP of 2.45, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylpropanoic acid is sourced from PubChem (CID 11953106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).