1,3-thiazol-5-ylmethyl 3-amino-2-methylbenzoate

C12H12N2O2S — CID 112643721

IUPAC1,3-thiazol-5-ylmethyl 3-amino-2-methylbenzoate
SMILESCc1c(N)cccc1C(=O)OCc1cncs1
InChIInChI=1S/C12H12N2O2S/c1-8-10(3-2-4-11(8)13)12(15)16-6-9-5-14-7-17-9/h2-5,7H,6,13H2,1H3
InChIKeyRKBDPZCTZJLXOR-UHFFFAOYSA-N
MW248.31 g/mol
LogP2.39
Rot. Bonds3

About 1,3-thiazol-5-ylmethyl 3-amino-2-methylbenzoate

1,3-thiazol-5-ylmethyl 3-amino-2-methylbenzoate (PubChem CID 112643721) has the molecular formula C12H12N2O2S and a molecular weight of 248.31 g/mol. Its IUPAC name is 1,3-thiazol-5-ylmethyl 3-amino-2-methylbenzoate.

Molecular Properties

Compound Name1,3-thiazol-5-ylmethyl 3-amino-2-methylbenzoate
PubChem CID112643721
Molecular FormulaC12H12N2O2S
Molecular Weight248.31 g/mol
Exact Mass248.06
IUPAC Name1,3-thiazol-5-ylmethyl 3-amino-2-methylbenzoate
SMILESCc1c(N)cccc1C(=O)OCc1cncs1
InChIInChI=1S/C12H12N2O2S/c1-8-10(3-2-4-11(8)13)12(15)16-6-9-5-14-7-17-9/h2-5,7H,6,13H2,1H3
InChIKeyRKBDPZCTZJLXOR-UHFFFAOYSA-N
XLogP2.39
TPSA65.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.31
LogP ≤ 52.39
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-thiazol-5-ylmethyl 2-amino-6-methoxybenzoate
CID 112643763
1,3-thiazol-5-ylmethyl 2-amino-6-ethoxybenzoate
CID 112643764
1,3-thiazol-5-ylmethyl 2-amino-4,5-dimethoxybenzoate
CID 115979329
1,3-thiazol-5-ylmethyl 2-amino-5-methoxybenzoate
CID 112643715
1,3-thiazol-5-ylmethyl 4-amino-5-methylthiophene-2-carboxylate
CID 112643735
2-methoxyethyl 3-amino-2-methylbenzoate
CID 19804739
1,3-thiazol-5-ylmethyl 2-methyl-5-nitrobenzoate
CID 75518281
1,3-thiazol-5-ylmethyl 5-methylpyridine-3-carboxylate
CID 86791542
(4-carbamoylphenyl)methyl 3-amino-2-methylbenzoate
CID 61321139
(4-methoxyphenyl)methyl 3-amino-2-methylbenzoate
CID 61308912
2-pyridin-3-ylethyl 3-amino-2-methylbenzoate
CID 63262806
ethyl 2-(1,3-thiazol-5-ylmethylamino)benzoate
CID 55109855

Frequently Asked Questions

What is the IUPAC name of 1,3-thiazol-5-ylmethyl 3-amino-2-methylbenzoate?
The IUPAC name of 1,3-thiazol-5-ylmethyl 3-amino-2-methylbenzoate (CID 112643721) is 1,3-thiazol-5-ylmethyl 3-amino-2-methylbenzoate.
What is the SMILES notation for 1,3-thiazol-5-ylmethyl 3-amino-2-methylbenzoate?
The canonical SMILES for 1,3-thiazol-5-ylmethyl 3-amino-2-methylbenzoate is Cc1c(N)cccc1C(=O)OCc1cncs1.
What is the InChIKey of 1,3-thiazol-5-ylmethyl 3-amino-2-methylbenzoate?
The InChIKey is RKBDPZCTZJLXOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O2S/c1-8-10(3-2-4-11(8)13)12(15)16-6-9-5-14-7-17-9/h2-5,7H,6,13H2,1H3.
What are the key properties of 1,3-thiazol-5-ylmethyl 3-amino-2-methylbenzoate?
1,3-thiazol-5-ylmethyl 3-amino-2-methylbenzoate has a molecular weight of 248.31 g/mol, XLogP of 2.39, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-thiazol-5-ylmethyl 3-amino-2-methylbenzoate is sourced from PubChem (CID 112643721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).