2-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]-methylamino]acetic acid

C12H12N2O3S2 — CID 43241042

IUPAC2-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]-methylamino]acetic acid
SMILESCN(CC(=O)O)C(=O)CSc1nc2ccccc2s1
InChIInChI=1S/C12H12N2O3S2/c1-14(6-11(16)17)10(15)7-18-12-13-8-4-2-3-5-9(8)19-12/h2-5H,6-7H2,1H3,(H,16,17)
InChIKeyHLTPLFFOJWSRJA-UHFFFAOYSA-N
MW296.37 g/mol
LogP1.93
Rot. Bonds5

About 2-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]-methylamino]acetic acid

2-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]-methylamino]acetic acid (PubChem CID 43241042) has the molecular formula C12H12N2O3S2 and a molecular weight of 296.37 g/mol. Its IUPAC name is 2-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]-methylamino]acetic acid.

Molecular Properties

Compound Name2-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]-methylamino]acetic acid
PubChem CID43241042
Molecular FormulaC12H12N2O3S2
Molecular Weight296.37 g/mol
Exact Mass296.03
IUPAC Name2-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]-methylamino]acetic acid
SMILESCN(CC(=O)O)C(=O)CSc1nc2ccccc2s1
InChIInChI=1S/C12H12N2O3S2/c1-14(6-11(16)17)10(15)7-18-12-13-8-4-2-3-5-9(8)19-12/h2-5H,6-7H2,1H3,(H,16,17)
InChIKeyHLTPLFFOJWSRJA-UHFFFAOYSA-N
XLogP1.93
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(1,3-benzothiazol-2-ylsulfanyl)-N-benzyl-N-methylacetamide
CID 2707132
2-(1,3-benzothiazol-2-ylsulfanyl)-N-methyl-N-[(1S)-1-phenylethyl]acetamide
CID 29171321
calcium 2-(1,3-benzothiazol-2-ylsulfanyl)acetic acid
CID 54604872
2-(1,3-benzothiazol-2-ylsulfanyl)-N-(2-cyanoethyl)-N-methylacetamide
CID 7756834
2-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]-prop-2-enylamino]acetic acid
CID 79263304
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(4-bromophenyl)methyl]-N-methylacetamide
CID 16539636
2-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]-methylamino]-N-(4-methoxyphenyl)acetamide
CID 9438320
2-(1,3-benzothiazol-2-ylsulfanyl)-N-methyl-N-(thiophen-3-ylmethyl)acetamide
CID 9006502
2-(1,3-benzothiazol-2-ylsulfanyl)-N-chloro-N-phenylacetamide
CID 89019397
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(4-ethoxyphenyl)methyl]-N-methylacetamide
CID 7465381
2-[1,3-benzothiazole-2-carbonyl(methyl)amino]acetic acid
CID 110488490
2-(1,3-benzothiazol-2-ylsulfanyl)-N,N-bis(2-methylpropyl)acetamide
CID 43853387

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]-methylamino]acetic acid?
The IUPAC name of 2-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]-methylamino]acetic acid (CID 43241042) is 2-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]-methylamino]acetic acid.
What is the SMILES notation for 2-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]-methylamino]acetic acid?
The canonical SMILES for 2-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]-methylamino]acetic acid is CN(CC(=O)O)C(=O)CSc1nc2ccccc2s1.
What is the InChIKey of 2-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]-methylamino]acetic acid?
The InChIKey is HLTPLFFOJWSRJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O3S2/c1-14(6-11(16)17)10(15)7-18-12-13-8-4-2-3-5-9(8)19-12/h2-5H,6-7H2,1H3,(H,16,17).
What are the key properties of 2-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]-methylamino]acetic acid?
2-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]-methylamino]acetic acid has a molecular weight of 296.37 g/mol, XLogP of 1.93, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]-methylamino]acetic acid is sourced from PubChem (CID 43241042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).