ethyl 3-(1,3-benzothiazol-2-ylamino)-2-cyclohexyl-3-oxopropanoate

C18H22N2O3S — CID 2836852

IUPACethyl 3-(1,3-benzothiazol-2-ylamino)-2-cyclohexyl-3-oxopropanoate
SMILESCCOC(=O)C(C(=O)Nc1nc2ccccc2s1)C1CCCCC1
InChIInChI=1S/C18H22N2O3S/c1-2-23-17(22)15(12-8-4-3-5-9-12)16(21)20-18-19-13-10-6-7-11-14(13)24-18/h6-7,10-12,15H,2-5,8-9H2,1H3,(H,19,20,21)
InChIKeyLLYVLPLESQFJJC-UHFFFAOYSA-N
MW346.45 g/mol
LogP3.99
Rot. Bonds5

About ethyl 3-(1,3-benzothiazol-2-ylamino)-2-cyclohexyl-3-oxopropanoate

ethyl 3-(1,3-benzothiazol-2-ylamino)-2-cyclohexyl-3-oxopropanoate (PubChem CID 2836852) has the molecular formula C18H22N2O3S and a molecular weight of 346.45 g/mol. Its IUPAC name is ethyl 3-(1,3-benzothiazol-2-ylamino)-2-cyclohexyl-3-oxopropanoate.

Molecular Properties

Compound Nameethyl 3-(1,3-benzothiazol-2-ylamino)-2-cyclohexyl-3-oxopropanoate
PubChem CID2836852
Molecular FormulaC18H22N2O3S
Molecular Weight346.45 g/mol
Exact Mass346.14
IUPAC Nameethyl 3-(1,3-benzothiazol-2-ylamino)-2-cyclohexyl-3-oxopropanoate
SMILESCCOC(=O)C(C(=O)Nc1nc2ccccc2s1)C1CCCCC1
InChIInChI=1S/C18H22N2O3S/c1-2-23-17(22)15(12-8-4-3-5-9-12)16(21)20-18-19-13-10-6-7-11-14(13)24-18/h6-7,10-12,15H,2-5,8-9H2,1H3,(H,19,20,21)
InChIKeyLLYVLPLESQFJJC-UHFFFAOYSA-N
XLogP3.99
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.45
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(1,3-Benzothiazol-2-yl)-3,3-diphenylpropanamide
CID 591698
N-(6-Aminobenzo[d]thiazol-2-yl)cyclohexanecarboxamide
CID 834590
N-2-Benzothiazolylbenzeneacetamide
CID 591403
N-(1,3-benzothiazol-2-yl)-2-(4-methylphenyl)acetamide
CID 889037
ethyl (2S)-2-(1,3-benzothiazol-2-ylamino)-3-phenylpropanoate
CID 10019289
Ethyl 2-(1,3-benzothiazol-2-ylamino)-3-phenylpropanoate
CID 10087769
9-(Benzothiazol-2-ylcarbamoyl)-nonanoic acid methyl ester
CID 1930628
Ethyl 2-[1,3-benzothiazol-2-yl(methyl)amino]-3-phenylpropanoate
CID 9997373
Ethyl 2-(1,3-benzothiazol-2-ylamino)-4-phenylbutanoate
CID 10382631
Ethyl 2-(1,3-benzothiazol-2-ylamino)-3-(4-fluorophenyl)propanoate
CID 10382886
Ethyl 2-[(5-ethyl-1,3-benzothiazol-2-yl)amino]-3-phenylpropanoate
CID 44384430
Ethyl 2-[(6-ethyl-1,3-benzothiazol-2-yl)amino]-3-phenylpropanoate
CID 44384494

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(1,3-benzothiazol-2-ylamino)-2-cyclohexyl-3-oxopropanoate?
The IUPAC name of ethyl 3-(1,3-benzothiazol-2-ylamino)-2-cyclohexyl-3-oxopropanoate (CID 2836852) is ethyl 3-(1,3-benzothiazol-2-ylamino)-2-cyclohexyl-3-oxopropanoate.
What is the SMILES notation for ethyl 3-(1,3-benzothiazol-2-ylamino)-2-cyclohexyl-3-oxopropanoate?
The canonical SMILES for ethyl 3-(1,3-benzothiazol-2-ylamino)-2-cyclohexyl-3-oxopropanoate is CCOC(=O)C(C(=O)Nc1nc2ccccc2s1)C1CCCCC1.
What is the InChIKey of ethyl 3-(1,3-benzothiazol-2-ylamino)-2-cyclohexyl-3-oxopropanoate?
The InChIKey is LLYVLPLESQFJJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O3S/c1-2-23-17(22)15(12-8-4-3-5-9-12)16(21)20-18-19-13-10-6-7-11-14(13)24-18/h6-7,10-12,15H,2-5,8-9H2,1H3,(H,19,20,21).
What are the key properties of ethyl 3-(1,3-benzothiazol-2-ylamino)-2-cyclohexyl-3-oxopropanoate?
ethyl 3-(1,3-benzothiazol-2-ylamino)-2-cyclohexyl-3-oxopropanoate has a molecular weight of 346.45 g/mol, XLogP of 3.99, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(1,3-benzothiazol-2-ylamino)-2-cyclohexyl-3-oxopropanoate is sourced from PubChem (CID 2836852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).