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

C20H24N2O3S — CID 120551102

IUPAC2-[3-[(2-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl)-methylamino]-3-oxopropyl]benzoic acid
SMILESCCc1nc2c(s1)C(N(C)C(=O)CCc1ccccc1C(=O)O)CCC2
InChIInChI=1S/C20H24N2O3S/c1-3-17-21-15-9-6-10-16(19(15)26-17)22(2)18(23)12-11-13-7-4-5-8-14(13)20(24)25/h4-5,7-8,16H,3,6,9-12H2,1-2H3,(H,24,25)
InChIKeyMUCGATFFBKPLQV-UHFFFAOYSA-N
MW372.49 g/mol
LogP3.87
Rot. Bonds6

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

2-[3-[(2-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl)-methylamino]-3-oxopropyl]benzoic acid (PubChem CID 120551102) has the molecular formula C20H24N2O3S and a molecular weight of 372.49 g/mol. Its IUPAC name is 2-[3-[(2-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl)-methylamino]-3-oxopropyl]benzoic acid.

Molecular Properties

Compound Name2-[3-[(2-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl)-methylamino]-3-oxopropyl]benzoic acid
PubChem CID120551102
Molecular FormulaC20H24N2O3S
Molecular Weight372.49 g/mol
Exact Mass372.15
IUPAC Name2-[3-[(2-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl)-methylamino]-3-oxopropyl]benzoic acid
SMILESCCc1nc2c(s1)C(N(C)C(=O)CCc1ccccc1C(=O)O)CCC2
InChIInChI=1S/C20H24N2O3S/c1-3-17-21-15-9-6-10-16(19(15)26-17)22(2)18(23)12-11-13-7-4-5-8-14(13)20(24)25/h4-5,7-8,16H,3,6,9-12H2,1-2H3,(H,24,25)
InChIKeyMUCGATFFBKPLQV-UHFFFAOYSA-N
XLogP3.87
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.49
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[3-[(2-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl)-methylamino]-3-oxopropyl]benzoic acid with MolForge

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Related Compounds

3-(2-aminophenyl)-N-methyl-N-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl)propanamide;dihydrochloride
CID 120613199
3-[[(2-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl)-methylcarbamoyl]amino]propanoic acid
CID 122018522
N-(2-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl)-2-hydroxy-N-methylcyclopentane-1-carboxamide
CID 110015014
N-[(7S)-2-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl]-N,3,5-trimethyl-1H-pyrrole-2-carboxamide
CID 99576842
3-amino-N-methyl-N-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl)-3-phenylpropanamide
CID 119953913
N-methyl-N-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl)-2-(6-oxo-3-phenylpyridazin-1-yl)acetamide
CID 126787740
N-methyl-2-(methylamino)-N-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl)acetamide;dihydrochloride
CID 119886861
N-methyl-N-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl)acetamide
CID 71931835
2-[3-(2-ethyl-5-methylpyrrolidin-1-yl)-3-oxopropyl]benzoic acid
CID 120552399
(2-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl) 1-methylpyrazole-4-carboxylate
CID 71970256
2-hydroxy-N-methyl-N-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl)-3-nitrobenzamide
CID 102553749
3-chloro-N-[2-[methyl-[(7R)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl]amino]-2-oxoethyl]benzamide
CID 99116236

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(2-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl)-methylamino]-3-oxopropyl]benzoic acid?
The IUPAC name of 2-[3-[(2-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl)-methylamino]-3-oxopropyl]benzoic acid (CID 120551102) is 2-[3-[(2-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl)-methylamino]-3-oxopropyl]benzoic acid.
What is the SMILES notation for 2-[3-[(2-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl)-methylamino]-3-oxopropyl]benzoic acid?
The canonical SMILES for 2-[3-[(2-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl)-methylamino]-3-oxopropyl]benzoic acid is CCc1nc2c(s1)C(N(C)C(=O)CCc1ccccc1C(=O)O)CCC2.
What is the InChIKey of 2-[3-[(2-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl)-methylamino]-3-oxopropyl]benzoic acid?
The InChIKey is MUCGATFFBKPLQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O3S/c1-3-17-21-15-9-6-10-16(19(15)26-17)22(2)18(23)12-11-13-7-4-5-8-14(13)20(24)25/h4-5,7-8,16H,3,6,9-12H2,1-2H3,(H,24,25).
What are the key properties of 2-[3-[(2-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl)-methylamino]-3-oxopropyl]benzoic acid?
2-[3-[(2-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl)-methylamino]-3-oxopropyl]benzoic acid has a molecular weight of 372.49 g/mol, XLogP of 3.87, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(2-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl)-methylamino]-3-oxopropyl]benzoic acid is sourced from PubChem (CID 120551102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).