ethyl 4-[2-(4-methylbenzoyl)imino-1,3-benzothiazol-3-yl]butanoate

C21H22N2O3S — CID 142713472

IUPACethyl 4-[2-(4-methylbenzoyl)imino-1,3-benzothiazol-3-yl]butanoate
SMILESCCOC(=O)CCCn1/c(=N/C(=O)c2ccc(C)cc2)sc2ccccc21
InChIInChI=1S/C21H22N2O3S/c1-3-26-19(24)9-6-14-23-17-7-4-5-8-18(17)27-21(23)22-20(25)16-12-10-15(2)11-13-16/h4-5,7-8,10-13H,3,6,9,14H2,1-2H3/b22-21-
InChIKeyRIMAYMZNOGPWHM-DQRAZIAOSA-N
MW382.49 g/mol
LogP4.10
Rot. Bonds6

About ethyl 4-[2-(4-methylbenzoyl)imino-1,3-benzothiazol-3-yl]butanoate

ethyl 4-[2-(4-methylbenzoyl)imino-1,3-benzothiazol-3-yl]butanoate (PubChem CID 142713472) has the molecular formula C21H22N2O3S and a molecular weight of 382.49 g/mol. Its IUPAC name is ethyl 4-[2-(4-methylbenzoyl)imino-1,3-benzothiazol-3-yl]butanoate.

Molecular Properties

Compound Nameethyl 4-[2-(4-methylbenzoyl)imino-1,3-benzothiazol-3-yl]butanoate
PubChem CID142713472
Molecular FormulaC21H22N2O3S
Molecular Weight382.49 g/mol
Exact Mass382.14
IUPAC Nameethyl 4-[2-(4-methylbenzoyl)imino-1,3-benzothiazol-3-yl]butanoate
SMILESCCOC(=O)CCCn1/c(=N/C(=O)c2ccc(C)cc2)sc2ccccc21
InChIInChI=1S/C21H22N2O3S/c1-3-26-19(24)9-6-14-23-17-7-4-5-8-18(17)27-21(23)22-20(25)16-12-10-15(2)11-13-16/h4-5,7-8,10-13H,3,6,9,14H2,1-2H3/b22-21-
InChIKeyRIMAYMZNOGPWHM-DQRAZIAOSA-N
XLogP4.10
TPSA60.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.49
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 3-[2-(4-methoxybenzoyl)imino-1,3-benzothiazol-3-yl]propanoate
CID 8611682
6-[2-(4-methylbenzoyl)imino-1,3-benzothiazol-3-yl]hexanoic acid
CID 142713325
[2-(4-methylbenzoyl)imino-1,3-benzothiazol-3-yl]methyl acetate
CID 142713499
ethyl 2-fluoro-2-[2-(4-methylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 142713397
4-methyl-N-(3-methyl-1,3-benzothiazol-2-ylidene)benzamide
CID 2330376
methyl 3-[2-(4-ethoxybenzoyl)imino-1,3-benzothiazol-3-yl]propanoate
CID 8611880
ethyl 2-[2-(4-nitrobenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 5218652
ethyl 2-[2-(4-benzoylbenzoyl)imino-6-methyl-1,3-benzothiazol-3-yl]acetate
CID 5206400
ethyl 3-[6-(4-methylbenzoyl)imino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]propanoate
CID 7540990
N-[3-(1-aminooxybutan-2-yl)-1,3-benzothiazol-2-ylidene]-4-methylbenzamide
CID 142713495
methyl 4-[(3-ethyl-1,3-benzothiazol-2-ylidene)carbamoyl]benzoate
CID 4638674
ethyl 3-[2-(3-phenylpropanoylimino)-1,3-benzothiazol-3-yl]propanoate
CID 8611914

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-(4-methylbenzoyl)imino-1,3-benzothiazol-3-yl]butanoate?
The IUPAC name of ethyl 4-[2-(4-methylbenzoyl)imino-1,3-benzothiazol-3-yl]butanoate (CID 142713472) is ethyl 4-[2-(4-methylbenzoyl)imino-1,3-benzothiazol-3-yl]butanoate.
What is the SMILES notation for ethyl 4-[2-(4-methylbenzoyl)imino-1,3-benzothiazol-3-yl]butanoate?
The canonical SMILES for ethyl 4-[2-(4-methylbenzoyl)imino-1,3-benzothiazol-3-yl]butanoate is CCOC(=O)CCCn1/c(=N/C(=O)c2ccc(C)cc2)sc2ccccc21.
What is the InChIKey of ethyl 4-[2-(4-methylbenzoyl)imino-1,3-benzothiazol-3-yl]butanoate?
The InChIKey is RIMAYMZNOGPWHM-DQRAZIAOSA-N. The full InChI is InChI=1S/C21H22N2O3S/c1-3-26-19(24)9-6-14-23-17-7-4-5-8-18(17)27-21(23)22-20(25)16-12-10-15(2)11-13-16/h4-5,7-8,10-13H,3,6,9,14H2,1-2H3/b22-21-.
What are the key properties of ethyl 4-[2-(4-methylbenzoyl)imino-1,3-benzothiazol-3-yl]butanoate?
ethyl 4-[2-(4-methylbenzoyl)imino-1,3-benzothiazol-3-yl]butanoate has a molecular weight of 382.49 g/mol, XLogP of 4.10, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-(4-methylbenzoyl)imino-1,3-benzothiazol-3-yl]butanoate is sourced from PubChem (CID 142713472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).