3-[(2-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl)-methylamino]-2-methyl-3-oxopropanoic acid

C14H20N2O3S — CID 122066258

IUPAC3-[(2-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl)-methylamino]-2-methyl-3-oxopropanoic acid
SMILESCCc1nc2c(s1)C(N(C)C(=O)C(C)C(=O)O)CCC2
InChIInChI=1S/C14H20N2O3S/c1-4-11-15-9-6-5-7-10(12(9)20-11)16(3)13(17)8(2)14(18)19/h8,10H,4-7H2,1-3H3,(H,18,19)
InChIKeyCRRBQKNJACIXTR-UHFFFAOYSA-N
MW296.39 g/mol
LogP2.26
Rot. Bonds4

About 3-[(2-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl)-methylamino]-2-methyl-3-oxopropanoic acid

3-[(2-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl)-methylamino]-2-methyl-3-oxopropanoic acid (PubChem CID 122066258) has the molecular formula C14H20N2O3S and a molecular weight of 296.39 g/mol. Its IUPAC name is 3-[(2-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl)-methylamino]-2-methyl-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[(2-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl)-methylamino]-2-methyl-3-oxopropanoic acid
PubChem CID122066258
Molecular FormulaC14H20N2O3S
Molecular Weight296.39 g/mol
Exact Mass296.12
IUPAC Name3-[(2-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl)-methylamino]-2-methyl-3-oxopropanoic acid
SMILESCCc1nc2c(s1)C(N(C)C(=O)C(C)C(=O)O)CCC2
InChIInChI=1S/C14H20N2O3S/c1-4-11-15-9-6-5-7-10(12(9)20-11)16(3)13(17)8(2)14(18)19/h8,10H,4-7H2,1-3H3,(H,18,19)
InChIKeyCRRBQKNJACIXTR-UHFFFAOYSA-N
XLogP2.26
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.39
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl)-methylamino]-2-methyl-3-oxopropanoic acid?
The IUPAC name of 3-[(2-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl)-methylamino]-2-methyl-3-oxopropanoic acid (CID 122066258) is 3-[(2-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl)-methylamino]-2-methyl-3-oxopropanoic acid.
What is the SMILES notation for 3-[(2-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl)-methylamino]-2-methyl-3-oxopropanoic acid?
The canonical SMILES for 3-[(2-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl)-methylamino]-2-methyl-3-oxopropanoic acid is CCc1nc2c(s1)C(N(C)C(=O)C(C)C(=O)O)CCC2.
What is the InChIKey of 3-[(2-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl)-methylamino]-2-methyl-3-oxopropanoic acid?
The InChIKey is CRRBQKNJACIXTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O3S/c1-4-11-15-9-6-5-7-10(12(9)20-11)16(3)13(17)8(2)14(18)19/h8,10H,4-7H2,1-3H3,(H,18,19).
What are the key properties of 3-[(2-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl)-methylamino]-2-methyl-3-oxopropanoic acid?
3-[(2-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl)-methylamino]-2-methyl-3-oxopropanoic acid has a molecular weight of 296.39 g/mol, XLogP of 2.26, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl)-methylamino]-2-methyl-3-oxopropanoic acid is sourced from PubChem (CID 122066258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).