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

C16H13NO3S — CID 2611498

IUPAC1,3-benzothiazol-2-ylmethyl 2-hydroxy-4-methylbenzoate
SMILESCc1ccc(C(=O)OCc2nc3ccccc3s2)c(O)c1
InChIInChI=1S/C16H13NO3S/c1-10-6-7-11(13(18)8-10)16(19)20-9-15-17-12-4-2-3-5-14(12)21-15/h2-8,18H,9H2,1H3
InChIKeyDVLQIRMXJWBOEH-UHFFFAOYSA-N
MW299.35 g/mol
LogP3.67
Rot. Bonds3

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

1,3-benzothiazol-2-ylmethyl 2-hydroxy-4-methylbenzoate (PubChem CID 2611498) has the molecular formula C16H13NO3S and a molecular weight of 299.35 g/mol. Its IUPAC name is 1,3-benzothiazol-2-ylmethyl 2-hydroxy-4-methylbenzoate.

Molecular Properties

Compound Name1,3-benzothiazol-2-ylmethyl 2-hydroxy-4-methylbenzoate
PubChem CID2611498
Molecular FormulaC16H13NO3S
Molecular Weight299.35 g/mol
Exact Mass299.06
IUPAC Name1,3-benzothiazol-2-ylmethyl 2-hydroxy-4-methylbenzoate
SMILESCc1ccc(C(=O)OCc2nc3ccccc3s2)c(O)c1
InChIInChI=1S/C16H13NO3S/c1-10-6-7-11(13(18)8-10)16(19)20-9-15-17-12-4-2-3-5-14(12)21-15/h2-8,18H,9H2,1H3
InChIKeyDVLQIRMXJWBOEH-UHFFFAOYSA-N
XLogP3.67
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.35
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1,3-benzothiazol-2-ylmethyl 4-amino-2-methylbenzoate
CID 115610554
N-(1,3-benzothiazol-2-ylmethyl)-2-hydroxy-4-methylbenzamide
CID 31100846
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 2-(4-methylphenyl)acetate
CID 60604347
2-(1,3-benzothiazol-2-ylmethoxy)-5-methylbenzoic acid
CID 60652782
1,3-benzothiazol-2-ylmethyl N-(4-methylphenyl)carbamate
CID 2121682
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 2-(2,5-dimethylphenyl)sulfanylacetate
CID 7788502
1,3-benzothiazol-2-ylmethyl anthracene-9-carboxylate
CID 2438256

Frequently Asked Questions

What is the IUPAC name of 1,3-benzothiazol-2-ylmethyl 2-hydroxy-4-methylbenzoate?
The IUPAC name of 1,3-benzothiazol-2-ylmethyl 2-hydroxy-4-methylbenzoate (CID 2611498) is 1,3-benzothiazol-2-ylmethyl 2-hydroxy-4-methylbenzoate.
What is the SMILES notation for 1,3-benzothiazol-2-ylmethyl 2-hydroxy-4-methylbenzoate?
The canonical SMILES for 1,3-benzothiazol-2-ylmethyl 2-hydroxy-4-methylbenzoate is Cc1ccc(C(=O)OCc2nc3ccccc3s2)c(O)c1.
What is the InChIKey of 1,3-benzothiazol-2-ylmethyl 2-hydroxy-4-methylbenzoate?
The InChIKey is DVLQIRMXJWBOEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO3S/c1-10-6-7-11(13(18)8-10)16(19)20-9-15-17-12-4-2-3-5-14(12)21-15/h2-8,18H,9H2,1H3.
What are the key properties of 1,3-benzothiazol-2-ylmethyl 2-hydroxy-4-methylbenzoate?
1,3-benzothiazol-2-ylmethyl 2-hydroxy-4-methylbenzoate has a molecular weight of 299.35 g/mol, XLogP of 3.67, 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 2-hydroxy-4-methylbenzoate is sourced from PubChem (CID 2611498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).