ethyl 2-[2-(2H-benzotriazole-5-carbonylimino)-1,3-benzothiazol-3-yl]butanoate

C20H19N5O3S — CID 89461318

IUPACethyl 2-[2-(2H-benzotriazole-5-carbonylimino)-1,3-benzothiazol-3-yl]butanoate
SMILESCCOC(=O)C(CC)n1/c(=N/C(=O)c2ccc3n[nH]nc3c2)sc2ccccc21
InChIInChI=1S/C20H19N5O3S/c1-3-15(19(27)28-4-2)25-16-7-5-6-8-17(16)29-20(25)21-18(26)12-9-10-13-14(11-12)23-24-22-13/h5-11,15H,3-4H2,1-2H3,(H,22,23,24)/b21-20-
InChIKeyWKUAHVUJTWPVBF-MRCUWXFGSA-N
MW409.47 g/mol
LogP3.23
Rot. Bonds5

About ethyl 2-[2-(2H-benzotriazole-5-carbonylimino)-1,3-benzothiazol-3-yl]butanoate

ethyl 2-[2-(2H-benzotriazole-5-carbonylimino)-1,3-benzothiazol-3-yl]butanoate (PubChem CID 89461318) has the molecular formula C20H19N5O3S and a molecular weight of 409.47 g/mol. Its IUPAC name is ethyl 2-[2-(2H-benzotriazole-5-carbonylimino)-1,3-benzothiazol-3-yl]butanoate.

Molecular Properties

Compound Nameethyl 2-[2-(2H-benzotriazole-5-carbonylimino)-1,3-benzothiazol-3-yl]butanoate
PubChem CID89461318
Molecular FormulaC20H19N5O3S
Molecular Weight409.47 g/mol
Exact Mass409.12
IUPAC Nameethyl 2-[2-(2H-benzotriazole-5-carbonylimino)-1,3-benzothiazol-3-yl]butanoate
SMILESCCOC(=O)C(CC)n1/c(=N/C(=O)c2ccc3n[nH]nc3c2)sc2ccccc21
InChIInChI=1S/C20H19N5O3S/c1-3-15(19(27)28-4-2)25-16-7-5-6-8-17(16)29-20(25)21-18(26)12-9-10-13-14(11-12)23-24-22-13/h5-11,15H,3-4H2,1-2H3,(H,22,23,24)/b21-20-
InChIKeyWKUAHVUJTWPVBF-MRCUWXFGSA-N
XLogP3.23
TPSA102.23 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.47
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 2-[2-(2H-benzotriazole-5-carbonylimino)-1,3-benzothiazol-3-yl]butanoate with MolForge

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Related Compounds

methyl 3-[[3-(1-ethoxy-1-oxobutan-2-yl)-1,3-benzothiazol-2-ylidene]carbamoyl]benzoate
CID 142713478
2-[2-(4-aminobenzoyl)imino-1,3-benzothiazol-3-yl]butanoic acid
CID 89461889
2-[2-(4-methoxybenzoyl)imino-1,3-benzothiazol-3-yl]butanoic acid
CID 89461845
methyl 2-[2-(1,3-benzodioxole-5-carbonylimino)-1,3-benzothiazol-3-yl]butanoate
CID 142713276
methyl 2-[2-[4-(chloromethyl)benzoyl]imino-1,3-benzothiazol-3-yl]butanoate
CID 142713463
ethyl 2-fluoro-2-[2-(4-methylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 142713397
2-[2-(1H-indole-5-carbonylimino)-1,3-benzothiazol-3-yl]butanoic acid
CID 71542677
N-[3-(1-aminooxybutan-2-yl)-1,3-benzothiazol-2-ylidene]-4-methylbenzamide
CID 142713495
ethyl 2-[2-[4-(trifluoromethoxy)benzoyl]imino-1,3-benzothiazol-3-yl]propanoate
CID 142713346
methyl 2-[5-benzamido-2-(4-methylbenzoyl)imino-1,3-benzothiazol-3-yl]butanoate
CID 142713261
methyl 2-[6-amino-2-(4-methylbenzoyl)imino-1,3-benzothiazol-3-yl]butanoate
CID 89461417
4-methyl-N-[3-[1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]-1,3-benzothiazol-2-ylidene]benzamide
CID 142713306

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(2H-benzotriazole-5-carbonylimino)-1,3-benzothiazol-3-yl]butanoate?
The IUPAC name of ethyl 2-[2-(2H-benzotriazole-5-carbonylimino)-1,3-benzothiazol-3-yl]butanoate (CID 89461318) is ethyl 2-[2-(2H-benzotriazole-5-carbonylimino)-1,3-benzothiazol-3-yl]butanoate.
What is the SMILES notation for ethyl 2-[2-(2H-benzotriazole-5-carbonylimino)-1,3-benzothiazol-3-yl]butanoate?
The canonical SMILES for ethyl 2-[2-(2H-benzotriazole-5-carbonylimino)-1,3-benzothiazol-3-yl]butanoate is CCOC(=O)C(CC)n1/c(=N/C(=O)c2ccc3n[nH]nc3c2)sc2ccccc21.
What is the InChIKey of ethyl 2-[2-(2H-benzotriazole-5-carbonylimino)-1,3-benzothiazol-3-yl]butanoate?
The InChIKey is WKUAHVUJTWPVBF-MRCUWXFGSA-N. The full InChI is InChI=1S/C20H19N5O3S/c1-3-15(19(27)28-4-2)25-16-7-5-6-8-17(16)29-20(25)21-18(26)12-9-10-13-14(11-12)23-24-22-13/h5-11,15H,3-4H2,1-2H3,(H,22,23,24)/b21-20-.
What are the key properties of ethyl 2-[2-(2H-benzotriazole-5-carbonylimino)-1,3-benzothiazol-3-yl]butanoate?
ethyl 2-[2-(2H-benzotriazole-5-carbonylimino)-1,3-benzothiazol-3-yl]butanoate has a molecular weight of 409.47 g/mol, XLogP of 3.23, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(2H-benzotriazole-5-carbonylimino)-1,3-benzothiazol-3-yl]butanoate is sourced from PubChem (CID 89461318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).