ethyl 2-[2-(3-cyclohexylpropanoylimino)-6-methoxy-1,3-benzothiazol-3-yl]acetate

C21H28N2O4S — CID 43940579

IUPACethyl 2-[2-(3-cyclohexylpropanoylimino)-6-methoxy-1,3-benzothiazol-3-yl]acetate
SMILESCCOC(=O)Cn1/c(=N/C(=O)CCC2CCCCC2)sc2cc(OC)ccc21
InChIInChI=1S/C21H28N2O4S/c1-3-27-20(25)14-23-17-11-10-16(26-2)13-18(17)28-21(23)22-19(24)12-9-15-7-5-4-6-8-15/h10-11,13,15H,3-9,12,14H2,1-2H3/b22-21-
InChIKeyRAPNDSWBWRQPSE-DQRAZIAOSA-N
MW404.53 g/mol
LogP4.06
Rot. Bonds7

About ethyl 2-[2-(3-cyclohexylpropanoylimino)-6-methoxy-1,3-benzothiazol-3-yl]acetate

ethyl 2-[2-(3-cyclohexylpropanoylimino)-6-methoxy-1,3-benzothiazol-3-yl]acetate (PubChem CID 43940579) has the molecular formula C21H28N2O4S and a molecular weight of 404.53 g/mol. Its IUPAC name is ethyl 2-[2-(3-cyclohexylpropanoylimino)-6-methoxy-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-(3-cyclohexylpropanoylimino)-6-methoxy-1,3-benzothiazol-3-yl]acetate
PubChem CID43940579
Molecular FormulaC21H28N2O4S
Molecular Weight404.53 g/mol
Exact Mass404.18
IUPAC Nameethyl 2-[2-(3-cyclohexylpropanoylimino)-6-methoxy-1,3-benzothiazol-3-yl]acetate
SMILESCCOC(=O)Cn1/c(=N/C(=O)CCC2CCCCC2)sc2cc(OC)ccc21
InChIInChI=1S/C21H28N2O4S/c1-3-27-20(25)14-23-17-11-10-16(26-2)13-18(17)28-21(23)22-19(24)12-9-15-7-5-4-6-8-15/h10-11,13,15H,3-9,12,14H2,1-2H3/b22-21-
InChIKeyRAPNDSWBWRQPSE-DQRAZIAOSA-N
XLogP4.06
TPSA69.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.53
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 2-[2-(3-cyclohexylpropanoylimino)-6-methoxy-1,3-benzothiazol-3-yl]acetate with MolForge

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Related Compounds

ethyl 2-[2-(3-cyclohexylpropanoylimino)-6-nitro-1,3-benzothiazol-3-yl]acetate
CID 43940483
ethyl 2-[6-(3-cyclohexylpropanoylimino)-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]acetate
CID 43940771
ethyl 2-(2-acetylimino-6-methoxy-1,3-benzothiazol-3-yl)acetate
CID 4152859
ethyl 2-[6-methoxy-2-[2-(4-methoxyphenoxy)acetyl]imino-1,3-benzothiazol-3-yl]acetate
CID 43940564
ethyl 2-[2-(2-cyclopentylacetyl)imino-6-methyl-1,3-benzothiazol-3-yl]acetate
CID 43940290
ethyl 2-[6-methoxy-2-(4-methoxybenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 4108676
3-cyclopentyl-N-(6-ethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)propanamide
CID 43945237
ethyl 2-[2-[2-(4-chlorophenyl)acetyl]imino-6-methoxy-1,3-benzothiazol-3-yl]acetate
CID 16912332
ethyl 2-[2-(2-cyclohexylacetyl)imino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate
CID 43940528
methyl 2-(6-methoxy-2-pentanoylimino-1,3-benzothiazol-3-yl)acetate
CID 3650724
ethyl 2-[6-methoxy-2-[2-(2-morpholin-4-yl-2-oxoethyl)sulfanylacetyl]imino-1,3-benzothiazol-3-yl]acetate
CID 4192311
ethyl 2-[(2Z)-6-methoxy-2-(4-methoxyphenyl)sulfonylimino-1,3-benzothiazol-3-yl]acetate
CID 16937481

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(3-cyclohexylpropanoylimino)-6-methoxy-1,3-benzothiazol-3-yl]acetate?
The IUPAC name of ethyl 2-[2-(3-cyclohexylpropanoylimino)-6-methoxy-1,3-benzothiazol-3-yl]acetate (CID 43940579) is ethyl 2-[2-(3-cyclohexylpropanoylimino)-6-methoxy-1,3-benzothiazol-3-yl]acetate.
What is the SMILES notation for ethyl 2-[2-(3-cyclohexylpropanoylimino)-6-methoxy-1,3-benzothiazol-3-yl]acetate?
The canonical SMILES for ethyl 2-[2-(3-cyclohexylpropanoylimino)-6-methoxy-1,3-benzothiazol-3-yl]acetate is CCOC(=O)Cn1/c(=N/C(=O)CCC2CCCCC2)sc2cc(OC)ccc21.
What is the InChIKey of ethyl 2-[2-(3-cyclohexylpropanoylimino)-6-methoxy-1,3-benzothiazol-3-yl]acetate?
The InChIKey is RAPNDSWBWRQPSE-DQRAZIAOSA-N. The full InChI is InChI=1S/C21H28N2O4S/c1-3-27-20(25)14-23-17-11-10-16(26-2)13-18(17)28-21(23)22-19(24)12-9-15-7-5-4-6-8-15/h10-11,13,15H,3-9,12,14H2,1-2H3/b22-21-.
What are the key properties of ethyl 2-[2-(3-cyclohexylpropanoylimino)-6-methoxy-1,3-benzothiazol-3-yl]acetate?
ethyl 2-[2-(3-cyclohexylpropanoylimino)-6-methoxy-1,3-benzothiazol-3-yl]acetate has a molecular weight of 404.53 g/mol, XLogP of 4.06, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(3-cyclohexylpropanoylimino)-6-methoxy-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 43940579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).