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

C12H12N2O3S — CID 790147

IUPACethyl 3-(1,3-benzothiazol-2-ylamino)-3-oxopropanoate
SMILESCCOC(=O)CC(=O)Nc1nc2ccccc2s1
InChIInChI=1S/C12H12N2O3S/c1-2-17-11(16)7-10(15)14-12-13-8-5-3-4-6-9(8)18-12/h3-6H,2,7H2,1H3,(H,13,14,15)
InChIKeyNVCMBFZXLYWPCU-UHFFFAOYSA-N
MW264.31 g/mol
LogP2.19
Rot. Bonds4

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

ethyl 3-(1,3-benzothiazol-2-ylamino)-3-oxopropanoate (PubChem CID 790147) has the molecular formula C12H12N2O3S and a molecular weight of 264.31 g/mol. Its IUPAC name is ethyl 3-(1,3-benzothiazol-2-ylamino)-3-oxopropanoate.

Molecular Properties

Compound Nameethyl 3-(1,3-benzothiazol-2-ylamino)-3-oxopropanoate
PubChem CID790147
Molecular FormulaC12H12N2O3S
Molecular Weight264.31 g/mol
Exact Mass264.06
IUPAC Nameethyl 3-(1,3-benzothiazol-2-ylamino)-3-oxopropanoate
SMILESCCOC(=O)CC(=O)Nc1nc2ccccc2s1
InChIInChI=1S/C12H12N2O3S/c1-2-17-11(16)7-10(15)14-12-13-8-5-3-4-6-9(8)18-12/h3-6H,2,7H2,1H3,(H,13,14,15)
InChIKeyNVCMBFZXLYWPCU-UHFFFAOYSA-N
XLogP2.19
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.31
LogP ≤ 52.19
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

3-amino-N-(1,3-benzothiazol-2-yl)-3-sulfanylidenepropanamide
CID 43120469
ethyl 3-(1,3-benzothiazol-2-ylhydrazinylidene)butanoate
CID 71353880
N-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]propanamide
CID 47412721
N-(1,3-benzothiazol-2-yl)-2-(tert-butylamino)acetamide
CID 47840976
N-(1,3-benzothiazol-2-yl)-3,3-dimethylbutanamide
CID 710830
N-(1,3-benzothiazol-2-yl)-2-(2-methoxyethylamino)acetamide
CID 44753805
N-(1,3-benzothiazol-2-yl)-3-(3,5-dimethylphenoxy)propanamide
CID 35503924
[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl] 5-bromopyridine-3-carboxylate
CID 23991303
2-(1,3-benzothiazol-2-ylcarbamoyloxy)ethyl N-(1,3-benzothiazol-2-yl)carbamate;hydrochloride
CID 54599741
N-(1,3-benzothiazol-2-yl)-2-nitrosoacetamide
CID 91592084
prop-2-enyl 4-(1,3-benzothiazol-2-ylamino)-4-oxobutanoate
CID 2304671
[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate
CID 2360510

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(1,3-benzothiazol-2-ylamino)-3-oxopropanoate?
The IUPAC name of ethyl 3-(1,3-benzothiazol-2-ylamino)-3-oxopropanoate (CID 790147) is ethyl 3-(1,3-benzothiazol-2-ylamino)-3-oxopropanoate.
What is the SMILES notation for ethyl 3-(1,3-benzothiazol-2-ylamino)-3-oxopropanoate?
The canonical SMILES for ethyl 3-(1,3-benzothiazol-2-ylamino)-3-oxopropanoate is CCOC(=O)CC(=O)Nc1nc2ccccc2s1.
What is the InChIKey of ethyl 3-(1,3-benzothiazol-2-ylamino)-3-oxopropanoate?
The InChIKey is NVCMBFZXLYWPCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O3S/c1-2-17-11(16)7-10(15)14-12-13-8-5-3-4-6-9(8)18-12/h3-6H,2,7H2,1H3,(H,13,14,15).
What are the key properties of ethyl 3-(1,3-benzothiazol-2-ylamino)-3-oxopropanoate?
ethyl 3-(1,3-benzothiazol-2-ylamino)-3-oxopropanoate has a molecular weight of 264.31 g/mol, XLogP of 2.19, 4 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)-3-oxopropanoate is sourced from PubChem (CID 790147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).