[2-(4-methylbenzoyl)imino-1,3-benzothiazol-3-yl]methyl acetate

C18H16N2O3S — CID 142713499

IUPAC[2-(4-methylbenzoyl)imino-1,3-benzothiazol-3-yl]methyl acetate
SMILESCC(=O)OCn1/c(=N/C(=O)c2ccc(C)cc2)sc2ccccc21
InChIInChI=1S/C18H16N2O3S/c1-12-7-9-14(10-8-12)17(22)19-18-20(11-23-13(2)21)15-5-3-4-6-16(15)24-18/h3-10H,11H2,1-2H3/b19-18-
InChIKeyRXCAQORFTNLYSQ-HNENSFHCSA-N
MW340.40 g/mol
LogP3.27
Rot. Bonds3

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

[2-(4-methylbenzoyl)imino-1,3-benzothiazol-3-yl]methyl acetate (PubChem CID 142713499) has the molecular formula C18H16N2O3S and a molecular weight of 340.40 g/mol. Its IUPAC name is [2-(4-methylbenzoyl)imino-1,3-benzothiazol-3-yl]methyl acetate.

Molecular Properties

Compound Name[2-(4-methylbenzoyl)imino-1,3-benzothiazol-3-yl]methyl acetate
PubChem CID142713499
Molecular FormulaC18H16N2O3S
Molecular Weight340.40 g/mol
Exact Mass340.09
IUPAC Name[2-(4-methylbenzoyl)imino-1,3-benzothiazol-3-yl]methyl acetate
SMILESCC(=O)OCn1/c(=N/C(=O)c2ccc(C)cc2)sc2ccccc21
InChIInChI=1S/C18H16N2O3S/c1-12-7-9-14(10-8-12)17(22)19-18-20(11-23-13(2)21)15-5-3-4-6-16(15)24-18/h3-10H,11H2,1-2H3/b19-18-
InChIKeyRXCAQORFTNLYSQ-HNENSFHCSA-N
XLogP3.27
TPSA60.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.40
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 4-[2-(4-methylbenzoyl)imino-1,3-benzothiazol-3-yl]butanoate
CID 142713472
4-methyl-N-(3-methyl-1,3-benzothiazol-2-ylidene)benzamide
CID 2330376
ethyl 2-fluoro-2-[2-(4-methylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 142713397
6-[2-(4-methylbenzoyl)imino-1,3-benzothiazol-3-yl]hexanoic acid
CID 142713325
methyl 4-[(3-ethyl-1,3-benzothiazol-2-ylidene)carbamoyl]benzoate
CID 4638674
4-methyl-N-[3-(2H-tetrazol-5-ylmethyl)-1,3-benzothiazol-2-ylidene]benzamide
CID 142713341
ethyl 3-[2-(4-methoxybenzoyl)imino-1,3-benzothiazol-3-yl]propanoate
CID 8611682
N-[3-(1-aminooxybutan-2-yl)-1,3-benzothiazol-2-ylidene]-4-methylbenzamide
CID 142713495
N-(3-ethyl-1,3-benzothiazol-2-ylidene)-4-methoxybenzamide
CID 4064574
ethyl 2-[2-(4-nitrobenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 5218652
N-(3-cyclopentyl-1,3-benzothiazol-2-ylidene)-4-methylbenzamide
CID 142713314
ethyl 2-[4-fluoro-2-(4-methylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 4098313

Frequently Asked Questions

What is the IUPAC name of [2-(4-methylbenzoyl)imino-1,3-benzothiazol-3-yl]methyl acetate?
The IUPAC name of [2-(4-methylbenzoyl)imino-1,3-benzothiazol-3-yl]methyl acetate (CID 142713499) is [2-(4-methylbenzoyl)imino-1,3-benzothiazol-3-yl]methyl acetate.
What is the SMILES notation for [2-(4-methylbenzoyl)imino-1,3-benzothiazol-3-yl]methyl acetate?
The canonical SMILES for [2-(4-methylbenzoyl)imino-1,3-benzothiazol-3-yl]methyl acetate is CC(=O)OCn1/c(=N/C(=O)c2ccc(C)cc2)sc2ccccc21.
What is the InChIKey of [2-(4-methylbenzoyl)imino-1,3-benzothiazol-3-yl]methyl acetate?
The InChIKey is RXCAQORFTNLYSQ-HNENSFHCSA-N. The full InChI is InChI=1S/C18H16N2O3S/c1-12-7-9-14(10-8-12)17(22)19-18-20(11-23-13(2)21)15-5-3-4-6-16(15)24-18/h3-10H,11H2,1-2H3/b19-18-.
What are the key properties of [2-(4-methylbenzoyl)imino-1,3-benzothiazol-3-yl]methyl acetate?
[2-(4-methylbenzoyl)imino-1,3-benzothiazol-3-yl]methyl acetate has a molecular weight of 340.40 g/mol, XLogP of 3.27, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methylbenzoyl)imino-1,3-benzothiazol-3-yl]methyl acetate is sourced from PubChem (CID 142713499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).