ethyl 2-(propanoylamino)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxylate

C13H18N2O3S — CID 11630562

IUPACethyl 2-(propanoylamino)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxylate
SMILESCCOC(=O)C1CCc2nc(NC(=O)CC)sc2C1
InChIInChI=1S/C13H18N2O3S/c1-3-11(16)15-13-14-9-6-5-8(7-10(9)19-13)12(17)18-4-2/h8H,3-7H2,1-2H3,(H,14,15,16)
InChIKeyDOOXJKFCYMFGOD-UHFFFAOYSA-N
MW282.36 g/mol
LogP2.16
Rot. Bonds4

About ethyl 2-(propanoylamino)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxylate

ethyl 2-(propanoylamino)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxylate (PubChem CID 11630562) has the molecular formula C13H18N2O3S and a molecular weight of 282.36 g/mol. Its IUPAC name is ethyl 2-(propanoylamino)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxylate.

Molecular Properties

Compound Nameethyl 2-(propanoylamino)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxylate
PubChem CID11630562
Molecular FormulaC13H18N2O3S
Molecular Weight282.36 g/mol
Exact Mass282.10
IUPAC Nameethyl 2-(propanoylamino)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxylate
SMILESCCOC(=O)C1CCc2nc(NC(=O)CC)sc2C1
InChIInChI=1S/C13H18N2O3S/c1-3-11(16)15-13-14-9-6-5-8(7-10(9)19-13)12(17)18-4-2/h8H,3-7H2,1-2H3,(H,14,15,16)
InChIKeyDOOXJKFCYMFGOD-UHFFFAOYSA-N
XLogP2.16
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.36
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(6R)-2-(propanoylamino)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxylic acid
CID 11528967
methyl 2-acetamido-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxylate
CID 11637431
methyl (6R)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxylate
CID 86313336
N-(6-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-2-(2-methoxyethylamino)acetamide;hydrochloride
CID 119713660
ethyl 1-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-ylcarbamoyl)piperidine-3-carboxylate
CID 102556073
3-amino-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)butanamide
CID 119689310
N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-2-(4-propanoylphenoxy)acetamide
CID 46601361
2-[[2-[ethyl(methyl)amino]-2-oxoethyl]amino]-N-[6-(propylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]acetamide
CID 123319282
N-[(6S)-6-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]acetamide
CID 87189954
3-acetamido-N-(6-propyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide
CID 51101621
N-[(6R)-6-hydroxy-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]acetamide
CID 132510072
N-[(6R)-6-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-4-morpholin-4-yl-4-oxobutanamide
CID 94666300

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(propanoylamino)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxylate?
The IUPAC name of ethyl 2-(propanoylamino)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxylate (CID 11630562) is ethyl 2-(propanoylamino)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxylate.
What is the SMILES notation for ethyl 2-(propanoylamino)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxylate?
The canonical SMILES for ethyl 2-(propanoylamino)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxylate is CCOC(=O)C1CCc2nc(NC(=O)CC)sc2C1.
What is the InChIKey of ethyl 2-(propanoylamino)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxylate?
The InChIKey is DOOXJKFCYMFGOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3S/c1-3-11(16)15-13-14-9-6-5-8(7-10(9)19-13)12(17)18-4-2/h8H,3-7H2,1-2H3,(H,14,15,16).
What are the key properties of ethyl 2-(propanoylamino)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxylate?
ethyl 2-(propanoylamino)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxylate has a molecular weight of 282.36 g/mol, XLogP of 2.16, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(propanoylamino)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 11630562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).