[2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 2-(2-hydroxyethylamino)benzoate

C20H21N3O3S — CID 16509106

IUPAC[2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 2-(2-hydroxyethylamino)benzoate
SMILESCc1ccc(Nc2nc(COC(=O)c3ccccc3NCCO)cs2)cc1
InChIInChI=1S/C20H21N3O3S/c1-14-6-8-15(9-7-14)22-20-23-16(13-27-20)12-26-19(25)17-4-2-3-5-18(17)21-10-11-24/h2-9,13,21,24H,10-12H2,1H3,(H,22,23)
InChIKeyJYFMTZMDNXFPJC-UHFFFAOYSA-N
MW383.47 g/mol
LogP3.96
Rot. Bonds8

About [2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 2-(2-hydroxyethylamino)benzoate

[2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 2-(2-hydroxyethylamino)benzoate (PubChem CID 16509106) has the molecular formula C20H21N3O3S and a molecular weight of 383.47 g/mol. Its IUPAC name is [2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 2-(2-hydroxyethylamino)benzoate.

Molecular Properties

Compound Name[2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 2-(2-hydroxyethylamino)benzoate
PubChem CID16509106
Molecular FormulaC20H21N3O3S
Molecular Weight383.47 g/mol
Exact Mass383.13
IUPAC Name[2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 2-(2-hydroxyethylamino)benzoate
SMILESCc1ccc(Nc2nc(COC(=O)c3ccccc3NCCO)cs2)cc1
InChIInChI=1S/C20H21N3O3S/c1-14-6-8-15(9-7-14)22-20-23-16(13-27-20)12-26-19(25)17-4-2-3-5-18(17)21-10-11-24/h2-9,13,21,24H,10-12H2,1H3,(H,22,23)
InChIKeyJYFMTZMDNXFPJC-UHFFFAOYSA-N
XLogP3.96
TPSA83.48 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.47
LogP ≤ 53.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

[2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 4-(hydroxymethyl)benzoate
CID 7990685
2-O-[(2-anilino-1,3-thiazol-4-yl)methyl] 1-O-methyl benzene-1,2-dicarboxylate
CID 56505350
[2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 2-(tetrazol-1-yl)benzoate
CID 7261394
[2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 2,6-dimethoxybenzoate
CID 7666567
[2-(4-methylanilino)-1,3-thiazol-4-yl]methyl pyridine-4-carboxylate
CID 7378421
[2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 2-hydroxy-2,2-diphenylacetate
CID 18272602
[2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 2,5-dimethoxybenzoate
CID 7486994
[2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 3-bromobenzoate
CID 7662860
[2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 4-formylbenzoate
CID 7966447
[2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 2-methoxy-5-sulfamoylbenzoate
CID 16518384
[2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
CID 7891393
(2-acetamido-1,3-thiazol-4-yl)methyl 2-[(2,5-dimethylphenyl)sulfonylamino]benzoate
CID 29434910

Frequently Asked Questions

What is the IUPAC name of [2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 2-(2-hydroxyethylamino)benzoate?
The IUPAC name of [2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 2-(2-hydroxyethylamino)benzoate (CID 16509106) is [2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 2-(2-hydroxyethylamino)benzoate.
What is the SMILES notation for [2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 2-(2-hydroxyethylamino)benzoate?
The canonical SMILES for [2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 2-(2-hydroxyethylamino)benzoate is Cc1ccc(Nc2nc(COC(=O)c3ccccc3NCCO)cs2)cc1.
What is the InChIKey of [2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 2-(2-hydroxyethylamino)benzoate?
The InChIKey is JYFMTZMDNXFPJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O3S/c1-14-6-8-15(9-7-14)22-20-23-16(13-27-20)12-26-19(25)17-4-2-3-5-18(17)21-10-11-24/h2-9,13,21,24H,10-12H2,1H3,(H,22,23).
What are the key properties of [2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 2-(2-hydroxyethylamino)benzoate?
[2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 2-(2-hydroxyethylamino)benzoate has a molecular weight of 383.47 g/mol, XLogP of 3.96, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 2-(2-hydroxyethylamino)benzoate is sourced from PubChem (CID 16509106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).