(2S)-2-(dimethylamino)-2-(2-methyl-1,3-benzothiazol-5-yl)acetic acid

C12H14N2O2S — CID 129379537

IUPAC(2S)-2-(dimethylamino)-2-(2-methyl-1,3-benzothiazol-5-yl)acetic acid
SMILESCc1nc2cc([C@@H](C(=O)O)N(C)C)ccc2s1
InChIInChI=1S/C12H14N2O2S/c1-7-13-9-6-8(4-5-10(9)17-7)11(12(15)16)14(2)3/h4-6,11H,1-3H3,(H,15,16)/t11-/m0/s1
InChIKeyAIYJKMLEAYGLLY-NSHDSACASA-N
MW250.32 g/mol
LogP2.29
Rot. Bonds3

About (2S)-2-(dimethylamino)-2-(2-methyl-1,3-benzothiazol-5-yl)acetic acid

(2S)-2-(dimethylamino)-2-(2-methyl-1,3-benzothiazol-5-yl)acetic acid (PubChem CID 129379537) has the molecular formula C12H14N2O2S and a molecular weight of 250.32 g/mol. Its IUPAC name is (2S)-2-(dimethylamino)-2-(2-methyl-1,3-benzothiazol-5-yl)acetic acid.

Molecular Properties

Compound Name(2S)-2-(dimethylamino)-2-(2-methyl-1,3-benzothiazol-5-yl)acetic acid
PubChem CID129379537
Molecular FormulaC12H14N2O2S
Molecular Weight250.32 g/mol
Exact Mass250.08
IUPAC Name(2S)-2-(dimethylamino)-2-(2-methyl-1,3-benzothiazol-5-yl)acetic acid
SMILESCc1nc2cc([C@@H](C(=O)O)N(C)C)ccc2s1
InChIInChI=1S/C12H14N2O2S/c1-7-13-9-6-8(4-5-10(9)17-7)11(12(15)16)14(2)3/h4-6,11H,1-3H3,(H,15,16)/t11-/m0/s1
InChIKeyAIYJKMLEAYGLLY-NSHDSACASA-N
XLogP2.29
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.32
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(dimethylamino)-2-(2-methyl-1,3-benzothiazol-5-yl)acetic acid?
The IUPAC name of (2S)-2-(dimethylamino)-2-(2-methyl-1,3-benzothiazol-5-yl)acetic acid (CID 129379537) is (2S)-2-(dimethylamino)-2-(2-methyl-1,3-benzothiazol-5-yl)acetic acid.
What is the SMILES notation for (2S)-2-(dimethylamino)-2-(2-methyl-1,3-benzothiazol-5-yl)acetic acid?
The canonical SMILES for (2S)-2-(dimethylamino)-2-(2-methyl-1,3-benzothiazol-5-yl)acetic acid is Cc1nc2cc([C@@H](C(=O)O)N(C)C)ccc2s1.
What is the InChIKey of (2S)-2-(dimethylamino)-2-(2-methyl-1,3-benzothiazol-5-yl)acetic acid?
The InChIKey is AIYJKMLEAYGLLY-NSHDSACASA-N. The full InChI is InChI=1S/C12H14N2O2S/c1-7-13-9-6-8(4-5-10(9)17-7)11(12(15)16)14(2)3/h4-6,11H,1-3H3,(H,15,16)/t11-/m0/s1.
What are the key properties of (2S)-2-(dimethylamino)-2-(2-methyl-1,3-benzothiazol-5-yl)acetic acid?
(2S)-2-(dimethylamino)-2-(2-methyl-1,3-benzothiazol-5-yl)acetic acid has a molecular weight of 250.32 g/mol, XLogP of 2.29, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(dimethylamino)-2-(2-methyl-1,3-benzothiazol-5-yl)acetic acid is sourced from PubChem (CID 129379537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).