ethyl 3-[5-methoxy-2-(2-methylpropanoylimino)-1,3-benzothiazol-3-yl]propanoate

C17H22N2O4S — CID 8613104

IUPACethyl 3-[5-methoxy-2-(2-methylpropanoylimino)-1,3-benzothiazol-3-yl]propanoate
SMILESCCOC(=O)CCn1/c(=N/C(=O)C(C)C)sc2ccc(OC)cc21
InChIInChI=1S/C17H22N2O4S/c1-5-23-15(20)8-9-19-13-10-12(22-4)6-7-14(13)24-17(19)18-16(21)11(2)3/h6-7,10-11H,5,8-9H2,1-4H3/b18-17-
InChIKeyMSQPFIRXXREKBT-ZCXUNETKSA-N
MW350.44 g/mol
LogP2.75
Rot. Bonds6

About ethyl 3-[5-methoxy-2-(2-methylpropanoylimino)-1,3-benzothiazol-3-yl]propanoate

ethyl 3-[5-methoxy-2-(2-methylpropanoylimino)-1,3-benzothiazol-3-yl]propanoate (PubChem CID 8613104) has the molecular formula C17H22N2O4S and a molecular weight of 350.44 g/mol. Its IUPAC name is ethyl 3-[5-methoxy-2-(2-methylpropanoylimino)-1,3-benzothiazol-3-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-[5-methoxy-2-(2-methylpropanoylimino)-1,3-benzothiazol-3-yl]propanoate
PubChem CID8613104
Molecular FormulaC17H22N2O4S
Molecular Weight350.44 g/mol
Exact Mass350.13
IUPAC Nameethyl 3-[5-methoxy-2-(2-methylpropanoylimino)-1,3-benzothiazol-3-yl]propanoate
SMILESCCOC(=O)CCn1/c(=N/C(=O)C(C)C)sc2ccc(OC)cc21
InChIInChI=1S/C17H22N2O4S/c1-5-23-15(20)8-9-19-13-10-12(22-4)6-7-14(13)24-17(19)18-16(21)11(2)3/h6-7,10-11H,5,8-9H2,1-4H3/b18-17-
InChIKeyMSQPFIRXXREKBT-ZCXUNETKSA-N
XLogP2.75
TPSA69.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.44
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 3-[5-methoxy-2-(2-methylpropanoylimino)-1,3-benzothiazol-3-yl]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 3-[5-methoxy-2-(2-methylbenzoyl)imino-1,3-benzothiazol-3-yl]propanoate
CID 8613116
ethyl 3-[5-methoxy-2-(thiophene-2-carbonylimino)-1,3-benzothiazol-3-yl]propanoate
CID 8613059
ethyl 3-[5-methoxy-2-(2-phenoxyacetyl)imino-1,3-benzothiazol-3-yl]propanoate
CID 8613152
ethyl 3-[6-fluoro-2-(2-methylpropanoylimino)-1,3-benzothiazol-3-yl]propanoate
CID 8612800
ethyl 3-[2-(3-fluorobenzoyl)imino-5-methoxy-1,3-benzothiazol-3-yl]propanoate
CID 8613045
ethyl 3-[2-(4-methoxybenzoyl)imino-1,3-benzothiazol-3-yl]propanoate
CID 8611682
methyl 3-[5-methoxy-2-(4-methylbenzoyl)imino-1,3-benzothiazol-3-yl]propanoate
CID 8613017
N-[6-methoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-2-methylpropanamide
CID 4116935
methyl 3-[5-methoxy-2-(2-phenylacetyl)imino-1,3-benzothiazol-3-yl]propanoate
CID 8613141
methyl 3-[5-methoxy-2-(thiophene-2-carbonylimino)-1,3-benzothiazol-3-yl]propanoate
CID 8613058
N-(5-methoxy-3-propyl-1,3-benzothiazol-2-ylidene)-3-phenylpropanamide
CID 41133758
ethyl 2-(2-acetylimino-6-methoxy-1,3-benzothiazol-3-yl)acetate
CID 4152859

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[5-methoxy-2-(2-methylpropanoylimino)-1,3-benzothiazol-3-yl]propanoate?
The IUPAC name of ethyl 3-[5-methoxy-2-(2-methylpropanoylimino)-1,3-benzothiazol-3-yl]propanoate (CID 8613104) is ethyl 3-[5-methoxy-2-(2-methylpropanoylimino)-1,3-benzothiazol-3-yl]propanoate.
What is the SMILES notation for ethyl 3-[5-methoxy-2-(2-methylpropanoylimino)-1,3-benzothiazol-3-yl]propanoate?
The canonical SMILES for ethyl 3-[5-methoxy-2-(2-methylpropanoylimino)-1,3-benzothiazol-3-yl]propanoate is CCOC(=O)CCn1/c(=N/C(=O)C(C)C)sc2ccc(OC)cc21.
What is the InChIKey of ethyl 3-[5-methoxy-2-(2-methylpropanoylimino)-1,3-benzothiazol-3-yl]propanoate?
The InChIKey is MSQPFIRXXREKBT-ZCXUNETKSA-N. The full InChI is InChI=1S/C17H22N2O4S/c1-5-23-15(20)8-9-19-13-10-12(22-4)6-7-14(13)24-17(19)18-16(21)11(2)3/h6-7,10-11H,5,8-9H2,1-4H3/b18-17-.
What are the key properties of ethyl 3-[5-methoxy-2-(2-methylpropanoylimino)-1,3-benzothiazol-3-yl]propanoate?
ethyl 3-[5-methoxy-2-(2-methylpropanoylimino)-1,3-benzothiazol-3-yl]propanoate has a molecular weight of 350.44 g/mol, XLogP of 2.75, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[5-methoxy-2-(2-methylpropanoylimino)-1,3-benzothiazol-3-yl]propanoate is sourced from PubChem (CID 8613104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).