1,3-benzothiazol-2-ylmethyl 4-amino-2-methylbenzoate

C16H14N2O2S — CID 115610554

IUPAC1,3-benzothiazol-2-ylmethyl 4-amino-2-methylbenzoate
SMILESCc1cc(N)ccc1C(=O)OCc1nc2ccccc2s1
InChIInChI=1S/C16H14N2O2S/c1-10-8-11(17)6-7-12(10)16(19)20-9-15-18-13-4-2-3-5-14(13)21-15/h2-8H,9,17H2,1H3
InChIKeySRZCLRLAAWVBBH-UHFFFAOYSA-N
MW298.37 g/mol
LogP3.54
Rot. Bonds3

About 1,3-benzothiazol-2-ylmethyl 4-amino-2-methylbenzoate

1,3-benzothiazol-2-ylmethyl 4-amino-2-methylbenzoate (PubChem CID 115610554) has the molecular formula C16H14N2O2S and a molecular weight of 298.37 g/mol. Its IUPAC name is 1,3-benzothiazol-2-ylmethyl 4-amino-2-methylbenzoate.

Molecular Properties

Compound Name1,3-benzothiazol-2-ylmethyl 4-amino-2-methylbenzoate
PubChem CID115610554
Molecular FormulaC16H14N2O2S
Molecular Weight298.37 g/mol
Exact Mass298.08
IUPAC Name1,3-benzothiazol-2-ylmethyl 4-amino-2-methylbenzoate
SMILESCc1cc(N)ccc1C(=O)OCc1nc2ccccc2s1
InChIInChI=1S/C16H14N2O2S/c1-10-8-11(17)6-7-12(10)16(19)20-9-15-18-13-4-2-3-5-14(13)21-15/h2-8H,9,17H2,1H3
InChIKeySRZCLRLAAWVBBH-UHFFFAOYSA-N
XLogP3.54
TPSA65.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.37
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

1,3-benzothiazol-2-ylmethyl 2-hydroxy-4-methylbenzoate
CID 2611498
1,3-benzothiazol-2-ylmethyl 2-amino-4-chlorobenzoate
CID 2369518
1,3-benzothiazol-2-ylmethyl 2,5-dichlorobenzoate
CID 2398017
1,3-benzothiazol-2-ylmethyl 2-bromo-4-fluorobenzoate
CID 8837375
1,3-benzothiazol-2-ylmethyl 4-methoxybenzoate
CID 722271
1,3-benzothiazol-2-ylmethyl 3-amino-2-chlorobenzoate
CID 104631676
1,3-benzothiazol-2-ylmethyl 2-(phenoxymethyl)benzoate
CID 7653236
1,3-benzothiazol-2-ylmethyl 4,6-dimethyl-2-oxo-1H-pyridine-3-carboxylate
CID 75413647
1,3-benzothiazol-2-ylmethyl 2,3-dimethoxybenzoate
CID 2586860
1,3-benzothiazol-2-ylmethyl 2-(2-methoxyethoxy)benzoate
CID 60564577
1,3-benzothiazol-2-ylmethyl 4-(hydroxymethyl)benzoate
CID 2537834
1,3-benzothiazol-2-ylmethyl anthracene-9-carboxylate
CID 2438256

Frequently Asked Questions

What is the IUPAC name of 1,3-benzothiazol-2-ylmethyl 4-amino-2-methylbenzoate?
The IUPAC name of 1,3-benzothiazol-2-ylmethyl 4-amino-2-methylbenzoate (CID 115610554) is 1,3-benzothiazol-2-ylmethyl 4-amino-2-methylbenzoate.
What is the SMILES notation for 1,3-benzothiazol-2-ylmethyl 4-amino-2-methylbenzoate?
The canonical SMILES for 1,3-benzothiazol-2-ylmethyl 4-amino-2-methylbenzoate is Cc1cc(N)ccc1C(=O)OCc1nc2ccccc2s1.
What is the InChIKey of 1,3-benzothiazol-2-ylmethyl 4-amino-2-methylbenzoate?
The InChIKey is SRZCLRLAAWVBBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O2S/c1-10-8-11(17)6-7-12(10)16(19)20-9-15-18-13-4-2-3-5-14(13)21-15/h2-8H,9,17H2,1H3.
What are the key properties of 1,3-benzothiazol-2-ylmethyl 4-amino-2-methylbenzoate?
1,3-benzothiazol-2-ylmethyl 4-amino-2-methylbenzoate has a molecular weight of 298.37 g/mol, XLogP of 3.54, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzothiazol-2-ylmethyl 4-amino-2-methylbenzoate is sourced from PubChem (CID 115610554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).