ethyl 3-[(2-benzamido-1,3-benzothiazol-5-yl)carbamoylamino]propanoate

C20H20N4O4S — CID 46385400

IUPACethyl 3-[(2-benzamido-1,3-benzothiazol-5-yl)carbamoylamino]propanoate
SMILESCCOC(=O)CCNC(=O)Nc1ccc2sc(NC(=O)c3ccccc3)nc2c1
InChIInChI=1S/C20H20N4O4S/c1-2-28-17(25)10-11-21-19(27)22-14-8-9-16-15(12-14)23-20(29-16)24-18(26)13-6-4-3-5-7-13/h3-9,12H,2,10-11H2,1H3,(H2,21,22,27)(H,23,24,26)
InChIKeyMYGIZDSVUMNJSP-UHFFFAOYSA-N
MW412.47 g/mol
LogP3.62
Rot. Bonds7

About ethyl 3-[(2-benzamido-1,3-benzothiazol-5-yl)carbamoylamino]propanoate

ethyl 3-[(2-benzamido-1,3-benzothiazol-5-yl)carbamoylamino]propanoate (PubChem CID 46385400) has the molecular formula C20H20N4O4S and a molecular weight of 412.47 g/mol. Its IUPAC name is ethyl 3-[(2-benzamido-1,3-benzothiazol-5-yl)carbamoylamino]propanoate.

Molecular Properties

Compound Nameethyl 3-[(2-benzamido-1,3-benzothiazol-5-yl)carbamoylamino]propanoate
PubChem CID46385400
Molecular FormulaC20H20N4O4S
Molecular Weight412.47 g/mol
Exact Mass412.12
IUPAC Nameethyl 3-[(2-benzamido-1,3-benzothiazol-5-yl)carbamoylamino]propanoate
SMILESCCOC(=O)CCNC(=O)Nc1ccc2sc(NC(=O)c3ccccc3)nc2c1
InChIInChI=1S/C20H20N4O4S/c1-2-28-17(25)10-11-21-19(27)22-14-8-9-16-15(12-14)23-20(29-16)24-18(26)13-6-4-3-5-7-13/h3-9,12H,2,10-11H2,1H3,(H2,21,22,27)(H,23,24,26)
InChIKeyMYGIZDSVUMNJSP-UHFFFAOYSA-N
XLogP3.62
TPSA109.42 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.47
LogP ≤ 53.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-[5-[(2,3-dimethylphenyl)carbamoylamino]-1,3-benzothiazol-2-yl]benzamide
CID 46385355
N-[5-(butanoylamino)-1,3-benzothiazol-2-yl]-4-methylbenzamide
CID 46328837
1-(3-ethoxypropyl)-3-[2-(phenylsulfanylamino)-1,3-benzothiazol-5-yl]urea
CID 167223488
4-methyl-N-[5-(pentanoylamino)-1,3-benzothiazol-2-yl]benzamide
CID 46328836
N-[2-[(2E)-2-butan-2-ylidenehydrazinyl]-1,3-benzothiazol-5-yl]benzamide
CID 95733400
1-[2-(benzenesulfonamido)-1,3-benzothiazol-5-yl]-3-(3-ethoxypropyl)urea
CID 46394214
N-[2-(2-propan-2-ylidenehydrazinyl)-1,3-benzothiazol-5-yl]benzamide
CID 50882100
2-methyl-N-[2-[(4-methylbenzoyl)amino]-1,3-benzothiazol-5-yl]benzamide
CID 46328829
ethyl 4-[(5-methyl-1,3-benzothiazol-2-yl)amino]butanoate
CID 60648615
N-(1,3-benzothiazol-2-yl)-3,4,5-triethoxybenzamide
CID 4233786
ethyl 3-(1,3-benzothiazol-2-ylamino)-3-oxopropanoate
CID 790147
N-[5-(benzenesulfonamido)-1,3-benzothiazol-2-yl]-4-methylbenzamide
CID 46379293

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(2-benzamido-1,3-benzothiazol-5-yl)carbamoylamino]propanoate?
The IUPAC name of ethyl 3-[(2-benzamido-1,3-benzothiazol-5-yl)carbamoylamino]propanoate (CID 46385400) is ethyl 3-[(2-benzamido-1,3-benzothiazol-5-yl)carbamoylamino]propanoate.
What is the SMILES notation for ethyl 3-[(2-benzamido-1,3-benzothiazol-5-yl)carbamoylamino]propanoate?
The canonical SMILES for ethyl 3-[(2-benzamido-1,3-benzothiazol-5-yl)carbamoylamino]propanoate is CCOC(=O)CCNC(=O)Nc1ccc2sc(NC(=O)c3ccccc3)nc2c1.
What is the InChIKey of ethyl 3-[(2-benzamido-1,3-benzothiazol-5-yl)carbamoylamino]propanoate?
The InChIKey is MYGIZDSVUMNJSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O4S/c1-2-28-17(25)10-11-21-19(27)22-14-8-9-16-15(12-14)23-20(29-16)24-18(26)13-6-4-3-5-7-13/h3-9,12H,2,10-11H2,1H3,(H2,21,22,27)(H,23,24,26).
What are the key properties of ethyl 3-[(2-benzamido-1,3-benzothiazol-5-yl)carbamoylamino]propanoate?
ethyl 3-[(2-benzamido-1,3-benzothiazol-5-yl)carbamoylamino]propanoate has a molecular weight of 412.47 g/mol, XLogP of 3.62, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(2-benzamido-1,3-benzothiazol-5-yl)carbamoylamino]propanoate is sourced from PubChem (CID 46385400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).