methyl 2-[5-benzamido-2-(4-methylbenzoyl)imino-1,3-benzothiazol-3-yl]butanoate

C27H25N3O4S — CID 142713261

IUPACmethyl 2-[5-benzamido-2-(4-methylbenzoyl)imino-1,3-benzothiazol-3-yl]butanoate
SMILESCCC(C(=O)OC)n1/c(=N/C(=O)c2ccc(C)cc2)sc2ccc(NC(=O)c3ccccc3)cc21
InChIInChI=1S/C27H25N3O4S/c1-4-21(26(33)34-3)30-22-16-20(28-24(31)18-8-6-5-7-9-18)14-15-23(22)35-27(30)29-25(32)19-12-10-17(2)11-13-19/h5-16,21H,4H2,1-3H3,(H,28,31)/b29-27-
InChIKeyAQUTXSREERFKII-OHYPFYFLSA-N
MW487.58 g/mol
LogP5.13
Rot. Bonds6

About methyl 2-[5-benzamido-2-(4-methylbenzoyl)imino-1,3-benzothiazol-3-yl]butanoate

methyl 2-[5-benzamido-2-(4-methylbenzoyl)imino-1,3-benzothiazol-3-yl]butanoate (PubChem CID 142713261) has the molecular formula C27H25N3O4S and a molecular weight of 487.58 g/mol. Its IUPAC name is methyl 2-[5-benzamido-2-(4-methylbenzoyl)imino-1,3-benzothiazol-3-yl]butanoate.

Molecular Properties

Compound Namemethyl 2-[5-benzamido-2-(4-methylbenzoyl)imino-1,3-benzothiazol-3-yl]butanoate
PubChem CID142713261
Molecular FormulaC27H25N3O4S
Molecular Weight487.58 g/mol
Exact Mass487.16
IUPAC Namemethyl 2-[5-benzamido-2-(4-methylbenzoyl)imino-1,3-benzothiazol-3-yl]butanoate
SMILESCCC(C(=O)OC)n1/c(=N/C(=O)c2ccc(C)cc2)sc2ccc(NC(=O)c3ccccc3)cc21
InChIInChI=1S/C27H25N3O4S/c1-4-21(26(33)34-3)30-22-16-20(28-24(31)18-8-6-5-7-9-18)14-15-23(22)35-27(30)29-25(32)19-12-10-17(2)11-13-19/h5-16,21H,4H2,1-3H3,(H,28,31)/b29-27-
InChIKeyAQUTXSREERFKII-OHYPFYFLSA-N
XLogP5.13
TPSA89.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.58
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 2-[5-benzamido-2-(4-methylbenzoyl)imino-1,3-benzothiazol-3-yl]butanoate with MolForge

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Related Compounds

methyl 2-[5-[(2-fluorobenzoyl)amino]-2-(4-methylbenzoyl)imino-1,3-benzothiazol-3-yl]butanoate
CID 142713393
methyl 2-[2-(4-methylbenzoyl)imino-5-nitro-1,3-benzothiazol-3-yl]butanoate
CID 89461518
methyl 2-[6-amino-2-(4-methylbenzoyl)imino-1,3-benzothiazol-3-yl]butanoate
CID 89461417
methyl 2-[2-[4-(chloromethyl)benzoyl]imino-1,3-benzothiazol-3-yl]butanoate
CID 142713463
2-[5-amino-2-(4-methylbenzoyl)imino-1,3-benzothiazol-3-yl]butanoate
CID 131741772
methyl 3-[[3-(1-ethoxy-1-oxobutan-2-yl)-1,3-benzothiazol-2-ylidene]carbamoyl]benzoate
CID 142713478
2-[2-(4-methoxybenzoyl)imino-1,3-benzothiazol-3-yl]butanoic acid
CID 89461845
2-[2-(4-aminobenzoyl)imino-1,3-benzothiazol-3-yl]butanoic acid
CID 89461889
2-[5-methyl-2-(4-methylbenzoyl)imino-1,3-benzothiazol-3-yl]propanoic acid
CID 89461590
2-[5-cyclohexyloxy-2-(4-methylbenzoyl)imino-1,3-benzothiazol-3-yl]butanoic acid
CID 89461429
4-methyl-N-[3-[1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]-1,3-benzothiazol-2-ylidene]benzamide
CID 142713306
N-[3-(1-aminooxybutan-2-yl)-1,3-benzothiazol-2-ylidene]-4-methylbenzamide
CID 142713495

Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-benzamido-2-(4-methylbenzoyl)imino-1,3-benzothiazol-3-yl]butanoate?
The IUPAC name of methyl 2-[5-benzamido-2-(4-methylbenzoyl)imino-1,3-benzothiazol-3-yl]butanoate (CID 142713261) is methyl 2-[5-benzamido-2-(4-methylbenzoyl)imino-1,3-benzothiazol-3-yl]butanoate.
What is the SMILES notation for methyl 2-[5-benzamido-2-(4-methylbenzoyl)imino-1,3-benzothiazol-3-yl]butanoate?
The canonical SMILES for methyl 2-[5-benzamido-2-(4-methylbenzoyl)imino-1,3-benzothiazol-3-yl]butanoate is CCC(C(=O)OC)n1/c(=N/C(=O)c2ccc(C)cc2)sc2ccc(NC(=O)c3ccccc3)cc21.
What is the InChIKey of methyl 2-[5-benzamido-2-(4-methylbenzoyl)imino-1,3-benzothiazol-3-yl]butanoate?
The InChIKey is AQUTXSREERFKII-OHYPFYFLSA-N. The full InChI is InChI=1S/C27H25N3O4S/c1-4-21(26(33)34-3)30-22-16-20(28-24(31)18-8-6-5-7-9-18)14-15-23(22)35-27(30)29-25(32)19-12-10-17(2)11-13-19/h5-16,21H,4H2,1-3H3,(H,28,31)/b29-27-.
What are the key properties of methyl 2-[5-benzamido-2-(4-methylbenzoyl)imino-1,3-benzothiazol-3-yl]butanoate?
methyl 2-[5-benzamido-2-(4-methylbenzoyl)imino-1,3-benzothiazol-3-yl]butanoate has a molecular weight of 487.58 g/mol, XLogP of 5.13, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-benzamido-2-(4-methylbenzoyl)imino-1,3-benzothiazol-3-yl]butanoate is sourced from PubChem (CID 142713261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).