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

C19H18N2O3S — CID 7990685

IUPAC[2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 4-(hydroxymethyl)benzoate
SMILESCc1ccc(Nc2nc(COC(=O)c3ccc(CO)cc3)cs2)cc1
InChIInChI=1S/C19H18N2O3S/c1-13-2-8-16(9-3-13)20-19-21-17(12-25-19)11-24-18(23)15-6-4-14(10-22)5-7-15/h2-9,12,22H,10-11H2,1H3,(H,20,21)
InChIKeyOTDKVVAEIRTFNB-UHFFFAOYSA-N
MW354.43 g/mol
LogP4.04
Rot. Bonds6

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

[2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 4-(hydroxymethyl)benzoate (PubChem CID 7990685) has the molecular formula C19H18N2O3S and a molecular weight of 354.43 g/mol. Its IUPAC name is [2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 4-(hydroxymethyl)benzoate.

Molecular Properties

Compound Name[2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 4-(hydroxymethyl)benzoate
PubChem CID7990685
Molecular FormulaC19H18N2O3S
Molecular Weight354.43 g/mol
Exact Mass354.10
IUPAC Name[2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 4-(hydroxymethyl)benzoate
SMILESCc1ccc(Nc2nc(COC(=O)c3ccc(CO)cc3)cs2)cc1
InChIInChI=1S/C19H18N2O3S/c1-13-2-8-16(9-3-13)20-19-21-17(12-25-19)11-24-18(23)15-6-4-14(10-22)5-7-15/h2-9,12,22H,10-11H2,1H3,(H,20,21)
InChIKeyOTDKVVAEIRTFNB-UHFFFAOYSA-N
XLogP4.04
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.43
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(4-methylanilino)-1,3-thiazol-4-yl]methyl pyridine-4-carboxylate
CID 7378421
[2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 4-formylbenzoate
CID 7966447
[2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 4-(2-methylpropoxy)benzoate
CID 7175653
[2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 3-bromobenzoate
CID 7662860
[2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 2,6-dimethoxybenzoate
CID 7666567
[2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 2-(2-hydroxyethylamino)benzoate
CID 16509106
[2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 3-nitrobenzoate
CID 7866099
[2-(4-methoxyanilino)-1,3-thiazol-4-yl]methyl 4-(3-methyl-1,2,4-oxadiazol-5-yl)benzoate
CID 24669787
[2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 16500497
[2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 2,5-dimethoxybenzoate
CID 7486994
[2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 4-(4-chlorophenyl)-4-oxobutanoate
CID 7668806
cis-[2-(4-methylanilino)-1,3-thiazol-4-yl]methyl (1R,2S)-2-methylcyclopropane-1-carboxylate
CID 7669692

Frequently Asked Questions

What is the IUPAC name of [2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 4-(hydroxymethyl)benzoate?
The IUPAC name of [2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 4-(hydroxymethyl)benzoate (CID 7990685) is [2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 4-(hydroxymethyl)benzoate.
What is the SMILES notation for [2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 4-(hydroxymethyl)benzoate?
The canonical SMILES for [2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 4-(hydroxymethyl)benzoate is Cc1ccc(Nc2nc(COC(=O)c3ccc(CO)cc3)cs2)cc1.
What is the InChIKey of [2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 4-(hydroxymethyl)benzoate?
The InChIKey is OTDKVVAEIRTFNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O3S/c1-13-2-8-16(9-3-13)20-19-21-17(12-25-19)11-24-18(23)15-6-4-14(10-22)5-7-15/h2-9,12,22H,10-11H2,1H3,(H,20,21).
What are the key properties of [2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 4-(hydroxymethyl)benzoate?
[2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 4-(hydroxymethyl)benzoate has a molecular weight of 354.43 g/mol, XLogP of 4.04, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 4-(hydroxymethyl)benzoate is sourced from PubChem (CID 7990685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).