[2-(4-aminophenyl)-1,3-thiazol-4-yl]-(3,4,5-trimethoxyphenyl)methanone;hydrochloride

C19H19ClN2O4S — CID 25257695

IUPAC[2-(4-aminophenyl)-1,3-thiazol-4-yl]-(3,4,5-trimethoxyphenyl)methanone;hydrochloride
SMILESCOc1cc(C(=O)c2csc(-c3ccc(N)cc3)n2)cc(OC)c1OC.Cl
InChIInChI=1S/C19H18N2O4S.ClH/c1-23-15-8-12(9-16(24-2)18(15)25-3)17(22)14-10-26-19(21-14)11-4-6-13(20)7-5-11;/h4-10H,20H2,1-3H3;1H
InChIKeyJJIFPPNXNWTBHV-UHFFFAOYSA-N
MW406.89 g/mol
LogP4.07
Rot. Bonds6

About [2-(4-aminophenyl)-1,3-thiazol-4-yl]-(3,4,5-trimethoxyphenyl)methanone;hydrochloride

[2-(4-aminophenyl)-1,3-thiazol-4-yl]-(3,4,5-trimethoxyphenyl)methanone;hydrochloride (PubChem CID 25257695) has the molecular formula C19H19ClN2O4S and a molecular weight of 406.89 g/mol. Its IUPAC name is [2-(4-aminophenyl)-1,3-thiazol-4-yl]-(3,4,5-trimethoxyphenyl)methanone;hydrochloride.

Molecular Properties

Compound Name[2-(4-aminophenyl)-1,3-thiazol-4-yl]-(3,4,5-trimethoxyphenyl)methanone;hydrochloride
PubChem CID25257695
Molecular FormulaC19H19ClN2O4S
Molecular Weight406.89 g/mol
Exact Mass406.08
IUPAC Name[2-(4-aminophenyl)-1,3-thiazol-4-yl]-(3,4,5-trimethoxyphenyl)methanone;hydrochloride
SMILESCOc1cc(C(=O)c2csc(-c3ccc(N)cc3)n2)cc(OC)c1OC.Cl
InChIInChI=1S/C19H18N2O4S.ClH/c1-23-15-8-12(9-16(24-2)18(15)25-3)17(22)14-10-26-19(21-14)11-4-6-13(20)7-5-11;/h4-10H,20H2,1-3H3;1H
InChIKeyJJIFPPNXNWTBHV-UHFFFAOYSA-N
XLogP4.07
TPSA83.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.89
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-(4-aminophenyl)-1,3-thiazol-4-yl]-(3,4,5-trimethoxyphenyl)methanone;hydrochloride?
The IUPAC name of [2-(4-aminophenyl)-1,3-thiazol-4-yl]-(3,4,5-trimethoxyphenyl)methanone;hydrochloride (CID 25257695) is [2-(4-aminophenyl)-1,3-thiazol-4-yl]-(3,4,5-trimethoxyphenyl)methanone;hydrochloride.
What is the SMILES notation for [2-(4-aminophenyl)-1,3-thiazol-4-yl]-(3,4,5-trimethoxyphenyl)methanone;hydrochloride?
The canonical SMILES for [2-(4-aminophenyl)-1,3-thiazol-4-yl]-(3,4,5-trimethoxyphenyl)methanone;hydrochloride is COc1cc(C(=O)c2csc(-c3ccc(N)cc3)n2)cc(OC)c1OC.Cl.
What is the InChIKey of [2-(4-aminophenyl)-1,3-thiazol-4-yl]-(3,4,5-trimethoxyphenyl)methanone;hydrochloride?
The InChIKey is JJIFPPNXNWTBHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O4S.ClH/c1-23-15-8-12(9-16(24-2)18(15)25-3)17(22)14-10-26-19(21-14)11-4-6-13(20)7-5-11;/h4-10H,20H2,1-3H3;1H.
What are the key properties of [2-(4-aminophenyl)-1,3-thiazol-4-yl]-(3,4,5-trimethoxyphenyl)methanone;hydrochloride?
[2-(4-aminophenyl)-1,3-thiazol-4-yl]-(3,4,5-trimethoxyphenyl)methanone;hydrochloride has a molecular weight of 406.89 g/mol, XLogP of 4.07, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-aminophenyl)-1,3-thiazol-4-yl]-(3,4,5-trimethoxyphenyl)methanone;hydrochloride is sourced from PubChem (CID 25257695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).