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

C19H18N2O3S — CID 89461590

IUPAC2-[5-methyl-2-(4-methylbenzoyl)imino-1,3-benzothiazol-3-yl]propanoic acid
SMILESCc1ccc(C(=O)/N=c2\sc3ccc(C)cc3n2C(C)C(=O)O)cc1
InChIInChI=1S/C19H18N2O3S/c1-11-4-7-14(8-5-11)17(22)20-19-21(13(3)18(23)24)15-10-12(2)6-9-16(15)25-19/h4-10,13H,1-3H3,(H,23,24)/b20-19-
InChIKeyQQNWRYBTRQCWMV-VXPUYCOJSA-N
MW354.43 g/mol
LogP3.71
Rot. Bonds3

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

2-[5-methyl-2-(4-methylbenzoyl)imino-1,3-benzothiazol-3-yl]propanoic acid (PubChem CID 89461590) has the molecular formula C19H18N2O3S and a molecular weight of 354.43 g/mol. Its IUPAC name is 2-[5-methyl-2-(4-methylbenzoyl)imino-1,3-benzothiazol-3-yl]propanoic acid.

Molecular Properties

Compound Name2-[5-methyl-2-(4-methylbenzoyl)imino-1,3-benzothiazol-3-yl]propanoic acid
PubChem CID89461590
Molecular FormulaC19H18N2O3S
Molecular Weight354.43 g/mol
Exact Mass354.10
IUPAC Name2-[5-methyl-2-(4-methylbenzoyl)imino-1,3-benzothiazol-3-yl]propanoic acid
SMILESCc1ccc(C(=O)/N=c2\sc3ccc(C)cc3n2C(C)C(=O)O)cc1
InChIInChI=1S/C19H18N2O3S/c1-11-4-7-14(8-5-11)17(22)20-19-21(13(3)18(23)24)15-10-12(2)6-9-16(15)25-19/h4-10,13H,1-3H3,(H,23,24)/b20-19-
InChIKeyQQNWRYBTRQCWMV-VXPUYCOJSA-N
XLogP3.71
TPSA71.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.43
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[5-methyl-2-(4-methylbenzoyl)imino-1,3-benzothiazol-3-yl]propanoic acid?
The IUPAC name of 2-[5-methyl-2-(4-methylbenzoyl)imino-1,3-benzothiazol-3-yl]propanoic acid (CID 89461590) is 2-[5-methyl-2-(4-methylbenzoyl)imino-1,3-benzothiazol-3-yl]propanoic acid.
What is the SMILES notation for 2-[5-methyl-2-(4-methylbenzoyl)imino-1,3-benzothiazol-3-yl]propanoic acid?
The canonical SMILES for 2-[5-methyl-2-(4-methylbenzoyl)imino-1,3-benzothiazol-3-yl]propanoic acid is Cc1ccc(C(=O)/N=c2\sc3ccc(C)cc3n2C(C)C(=O)O)cc1.
What is the InChIKey of 2-[5-methyl-2-(4-methylbenzoyl)imino-1,3-benzothiazol-3-yl]propanoic acid?
The InChIKey is QQNWRYBTRQCWMV-VXPUYCOJSA-N. The full InChI is InChI=1S/C19H18N2O3S/c1-11-4-7-14(8-5-11)17(22)20-19-21(13(3)18(23)24)15-10-12(2)6-9-16(15)25-19/h4-10,13H,1-3H3,(H,23,24)/b20-19-.
What are the key properties of 2-[5-methyl-2-(4-methylbenzoyl)imino-1,3-benzothiazol-3-yl]propanoic acid?
2-[5-methyl-2-(4-methylbenzoyl)imino-1,3-benzothiazol-3-yl]propanoic acid has a molecular weight of 354.43 g/mol, XLogP of 3.71, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-methyl-2-(4-methylbenzoyl)imino-1,3-benzothiazol-3-yl]propanoic acid is sourced from PubChem (CID 89461590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).